FMO DATABASE

FMODB ID: YY9N2

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=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4578643.102875
FMO2-HF: Nuclear repulsion	4451522.555397
FMO2-HF: Total energy	-127120.547477
FMO2-MP2: Total energy	-127477.349964

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.
-409.669	-389.502	105.372	-41.100	-84.444	0.249

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.
-409.669	-389.502	105.372	-41.1	-84.444	-0.249

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 : 1.753 / q_NPA : 1.897

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	0.005	33.833	0.302	0.302	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.060	-0.028	30.306	-0.198	-0.198	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.021	0.001	25.269	-0.021	-0.021	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.911	0.945	22.763	18.292	18.292	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.871	0.944	17.595	21.639	21.639	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.006	20.060	-0.350	-0.350	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.024	17.489	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.016	19.477	0.958	0.958	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	-0.002	20.165	-0.654	-0.654	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.009	18.036	0.103	0.103	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.036	19.780	-0.657	-0.657	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.905	0.945	22.105	19.669	19.669	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.026	15.831	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.819	-0.895	17.675	-25.710	-25.710	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	0.005	18.710	-0.625	-0.625	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.024	18.064	0.678	0.678	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.017	12.027	-0.681	-0.681	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.001	14.975	1.149	1.149	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.008	12.840	-2.845	-2.845	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	-0.024	10.726	2.138	2.138	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.007	-0.012	7.394	-2.278	-2.278	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.009	6.698	4.099	4.099	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.012	3.299	-9.003	-8.597	0.018	-0.107	-0.317	0.000
24	A	24	THR	0	-0.018	-0.033	2.084	-16.149	-15.784	8.764	-3.071	-6.058	-0.040
25	A	25	THR	0	-0.022	0.010	2.427	-5.582	-2.794	1.076	-0.966	-2.898	-0.010
26	A	26	THR	0	0.032	0.014	4.621	4.339	4.506	0.000	-0.016	-0.151	0.000
27	A	27	LEU	0	-0.034	-0.001	5.343	-2.965	-2.965	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.019	7.530	7.202	7.202	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.004	9.976	-2.607	-2.607	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.001	12.687	1.594	1.594	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.019	15.359	0.105	0.105	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	-0.002	18.838	1.001	1.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.897	21.374	-22.828	-22.828	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.900	23.608	-24.133	-24.133	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.004	18.162	-0.633	-0.633	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.006	14.712	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.029	0.016	13.657	-0.547	-0.547	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.001	-0.003	9.798	0.074	0.074	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.027	5.169	2.740	2.740	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.894	6.564	44.281	44.281	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.011	2.476	-7.133	-1.271	9.455	-3.360	-11.958	-0.010
42	A	42	VAL	0	0.030	0.014	3.777	-8.891	-7.931	0.007	-0.271	-0.695	-0.001
43	A	43	ILE	0	-0.057	-0.033	5.249	-2.849	-2.849	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.060	-0.019	2.576	3.222	5.030	0.221	-0.396	-1.633	-0.002
45	A	45	THR	0	-0.027	-0.063	2.089	-20.777	-17.703	10.799	-5.538	-8.336	-0.026
46	A	46	SER	0	-0.046	-0.046	2.191	2.727	1.139	6.671	2.180	-7.262	0.000
47	A	47	GLU	-1	-0.873	-0.930	3.247	-70.314	-68.559	0.232	-0.319	-1.669	-0.002
48	A	48	ASP	-1	-0.823	-0.881	5.594	-55.882	-55.882	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.040	-0.017	3.110	0.017	1.871	0.092	-0.341	-1.605	0.000
50	A	50	LEU	0	-0.011	-0.010	4.377	2.341	2.512	-0.001	-0.009	-0.162	0.000
51	A	51	ASN	0	-0.030	-0.020	7.840	0.941	0.941	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.036	4.753	1.895	1.989	-0.001	-0.004	-0.090	0.000
53	A	53	ASN	0	0.034	0.013	7.772	1.379	1.379	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.037	3.203	-1.683	-1.117	0.017	-0.107	-0.476	0.000
55	A	55	GLU	-1	-0.939	-0.959	9.870	-29.763	-29.763	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.818	-0.900	12.905	-33.987	-33.987	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.031	7.378	-0.188	-0.188	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.017	11.007	-1.286	-1.286	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.017	13.067	0.924	0.924	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.785	0.883	11.392	37.999	37.999	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.848	0.953	6.277	57.314	57.314	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.003	12.331	3.255	3.255	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.016	13.411	-2.630	-2.630	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.011	0.002	12.793	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.048	-0.021	9.162	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.014	9.288	-4.518	-4.518	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.015	10.894	3.094	3.094	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.013	12.527	-2.143	-2.143	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	-0.007	14.437	0.153	0.153	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.033	17.498	-1.037	-1.037	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.015	19.648	1.484	1.484	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.027	20.290	-1.889	-1.889	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.002	21.815	0.785	0.785	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.034	-0.013	17.005	-1.206	-1.206	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.001	18.673	1.327	1.327	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.965	0.991	18.207	23.935	23.935	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.009	15.320	0.715	0.715	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.078	-0.053	18.400	0.480	0.480	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.002	19.635	1.178	1.178	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	-0.022	15.679	-1.482	-1.482	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	-0.005	17.062	1.118	1.118	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.005	11.470	-2.829	-2.829	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.059	-0.027	13.300	2.636	2.636	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.003	0.013	12.026	-0.657	-0.657	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.058	-0.034	6.565	-0.671	-0.671	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.017	7.838	-4.334	-4.334	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.016	10.304	1.620	1.620	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.916	0.968	12.609	28.618	28.618	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.020	0.013	13.065	0.685	0.685	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.916	17.363	24.596	24.596	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.013	19.280	-0.670	-0.670	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.883	-0.949	21.764	-23.784	-23.784	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.024	-0.011	24.418	1.317	1.317	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.006	25.002	-0.885	-0.885	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.007	21.523	1.248	1.248	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.003	25.107	0.456	0.456	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.814	0.898	22.750	25.117	25.117	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.026	23.585	-0.786	-0.786	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.000	22.354	0.956	0.956	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.947	0.973	25.426	18.118	18.118	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.081	-0.048	21.513	-0.557	-0.557	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.972	22.873	20.204	20.204	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.017	18.050	-0.822	-0.822	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	0.003	19.478	0.880	0.880	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.845	0.900	13.657	27.529	27.529	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.010	0.003	16.051	1.269	1.269	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.015	18.754	-0.559	-0.559	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.020	-0.013	18.538	-0.246	-0.246	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.054	0.030	19.549	0.989	0.989	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.081	-0.024	20.565	0.840	0.840	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.034	17.964	-1.050	-1.050	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.003	12.167	0.144	0.144	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.018	15.801	0.093	0.093	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.030	0.022	9.250	-0.706	-0.706	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.004	12.577	1.155	1.155	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.046	8.361	-1.936	-1.936	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.015	9.059	3.071	3.071	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.014	-0.007	6.055	-4.157	-4.157	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.004	10.445	0.037	0.037	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.018	11.893	1.910	1.910	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.027	13.596	2.866	2.866	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.024	-0.038	13.454	-1.301	-1.301	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.043	-0.013	11.252	1.354	1.354	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.012	12.764	1.395	1.395	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.011	12.927	-1.168	-1.168	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.013	7.371	1.065	1.065	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.004	-0.010	14.302	-1.049	-1.049	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.016	0.002	11.367	-1.025	-1.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.029	14.107	1.002	1.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.029	0.016	13.267	-1.710	-1.710	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.826	14.267	25.638	25.638	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.020	16.808	-0.656	-0.656	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	0.005	15.250	-0.518	-0.518	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.004	13.930	-1.232	-1.232	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.010	0.010	11.060	-1.951	-1.951	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	-0.007	8.724	2.056	2.056	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.900	0.959	9.198	24.649	24.649	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.026	7.383	1.641	1.641	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.024	-0.021	6.310	-0.562	-0.562	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.011	2.614	0.146	1.698	0.717	-0.654	-1.615	0.005
141	A	141	LEU	0	0.063	0.038	2.630	-7.395	-5.512	0.868	-1.025	-1.726	-0.013
142	A	142	ASN	0	0.050	0.012	2.849	-10.834	-7.835	0.956	-0.990	-2.965	-0.003
143	A	143	GLY	0	0.020	0.014	4.613	4.817	5.207	0.004	-0.048	-0.346	0.000
144	A	144	SER	0	0.022	0.017	3.169	2.098	3.359	0.291	-0.444	-1.108	0.002
145	A	145	CYM	-1	-0.822	-0.862	1.910	-120.008	-133.010	34.330	-13.663	-7.666	-0.092
146	A	146	GLY	0	0.019	-0.008	4.369	4.752	5.018	0.000	-0.075	-0.191	0.000
147	A	147	SER	0	-0.064	-0.026	6.919	5.593	5.593	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.014	8.775	-1.198	-1.198	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.020	11.443	0.899	0.899	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.039	13.557	0.462	0.462	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.053	0.015	17.308	0.655	0.655	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.023	20.787	-0.278	-0.278	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.907	-0.945	23.834	-17.674	-17.674	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.019	0.007	27.371	0.181	0.181	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.913	-0.962	28.410	-18.366	-18.366	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.022	-0.007	25.435	-0.576	-0.576	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.021	0.022	19.904	0.073	0.073	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.017	21.542	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.010	16.166	-0.403	-0.403	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.027	15.484	0.821	0.821	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.003	0.028	6.899	0.369	0.369	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.011	0.025	8.311	0.190	0.190	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.009	-0.013	1.913	-10.332	-14.761	12.787	-3.695	-4.664	0.034
164	A	164	HIS	0	-0.009	0.000	2.695	-10.202	-8.855	0.168	-0.391	-1.123	-0.001
165	A	165	MET	0	0.009	0.001	1.971	-39.795	-36.571	10.299	-5.573	-7.950	-0.057
166	A	166	GLU	-1	-0.846	-0.913	2.742	-59.053	-54.615	4.117	-2.149	-6.407	-0.016
167	A	167	LEU	0	-0.019	-0.001	4.721	-1.740	-1.299	0.003	-0.052	-0.392	0.000
168	A	168	PRO	0	0.040	0.006	7.310	0.147	0.147	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.058	-0.029	9.381	0.233	0.233	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.031	0.027	6.519	2.006	2.006	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	0.002	6.655	-0.257	-0.257	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.057	-0.046	3.081	-0.214	0.753	0.048	-0.243	-0.772	0.000
173	A	173	ALA	0	0.056	0.020	6.561	4.160	4.160	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.012	-0.004	6.347	-6.916	-6.916	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	-0.001	7.404	1.890	1.890	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.812	9.788	-30.069	-30.069	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.022	12.108	-2.090	-2.090	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.867	-0.894	14.286	-26.467	-26.467	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.022	0.013	10.753	0.046	0.046	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	0.000	10.467	-2.053	-2.053	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.009	4.053	-0.255	-0.066	0.000	-0.020	-0.170	0.000
182	A	182	TYR	0	-0.051	-0.003	10.176	3.601	3.601	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.088	0.037	11.263	-1.672	-1.672	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.072	-0.023	11.682	-0.882	-0.882	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.009	-0.005	7.160	-0.243	-0.243	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.014	-0.006	6.186	1.213	1.213	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.797	2.160	-55.769	-55.311	2.781	-1.302	-1.936	-0.002
188	A	188	ARG	1	0.937	0.967	2.769	36.936	36.431	0.654	1.526	-1.674	-0.015
189	A	189	GLN	0	0.005	0.008	3.781	0.628	0.976	-0.001	0.027	-0.375	0.000
190	A	190	THR	0	-0.024	-0.019	6.135	3.935	3.935	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.004	0.002	8.882	-1.538	-1.538	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.010	0.007	5.238	3.959	3.959	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	-0.001	9.930	-1.668	-1.668	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.002	11.951	0.733	0.733	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.013	13.464	1.071	1.071	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.016	-0.008	16.760	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.793	-0.913	17.239	-25.421	-25.421	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.002	19.856	0.907	0.907	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.006	-0.001	21.262	-0.788	-0.788	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.012	19.624	0.503	0.503	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.024	24.000	0.179	0.179	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.010	26.877	0.392	0.392	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.012	22.002	0.782	0.782	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.014	25.334	0.244	0.244	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.010	27.115	0.407	0.407	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.018	27.626	0.392	0.392	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.023	25.914	0.344	0.344	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	-0.002	28.198	0.263	0.263	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.025	31.456	0.273	0.273	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.017	29.330	0.290	0.290	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.002	30.915	0.231	0.231	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.010	0.008	32.361	0.338	0.338	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.029	0.007	33.815	0.356	0.356	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.050	31.605	0.246	0.246	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.018	34.808	0.055	0.055	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.886	-0.938	32.645	-14.411	-14.411	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.921	0.921	36.023	12.456	12.456	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.026	33.053	0.315	0.315	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.005	-0.007	34.135	0.181	0.181	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.008	37.536	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.049	-0.025	39.935	0.423	0.423	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.990	0.996	42.933	10.946	10.946	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.011	43.634	0.268	0.268	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.039	0.025	42.848	-0.184	-0.184	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.016	39.069	0.164	0.164	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.031	42.534	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.029	36.488	-0.158	-0.158	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.016	0.000	38.477	-0.473	-0.473	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.835	-0.888	39.513	-12.639	-12.639	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.066	-0.043	32.367	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.034	0.007	34.497	-0.546	-0.546	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.007	0.012	34.923	-0.321	-0.321	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.026	-0.009	34.153	-0.192	-0.192	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.004	31.077	-0.308	-0.308	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	-0.001	30.622	-0.348	-0.348	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.885	0.966	31.124	14.106	14.106	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.015	-0.015	29.463	0.092	0.092	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.016	23.460	-0.348	-0.348	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.008	25.634	-0.664	-0.664	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.835	-0.892	24.208	-19.770	-19.770	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.027	-0.011	27.826	0.449	0.449	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	0.006	30.621	-0.318	-0.318	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.013	32.284	0.487	0.487	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.007	-0.025	34.688	0.097	0.097	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.872	-0.934	32.536	-16.018	-16.018	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.053	0.029	28.536	0.347	0.347	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.021	33.008	0.032	0.032	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.919	36.192	-13.662	-13.662	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.039	-0.015	30.471	0.027	0.027	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.066	-0.033	30.994	-0.096	-0.096	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.021	34.458	0.259	0.259	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.021	35.600	0.292	0.292	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.024	31.383	0.151	0.151	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.037	36.111	0.296	0.296	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.024	38.770	0.285	0.285	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.018	36.688	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.060	-0.057	37.113	0.188	0.188	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.016	40.283	0.219	0.219	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	0.003	38.969	0.194	0.194	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.045	0.049	39.844	-0.301	-0.301	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.082	0.040	35.657	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	37.849	-0.142	-0.142	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.830	-0.898	39.972	-12.479	-12.479	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.056	0.040	34.658	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.088	-0.052	35.511	-0.313	-0.313	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.032	-0.014	36.592	-0.116	-0.116	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.007	36.637	0.107	0.107	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	0.005	30.072	-0.145	-0.145	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.927	0.969	33.763	13.099	13.099	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.918	35.939	-13.083	-13.083	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.009	32.020	-0.062	-0.062	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.037	-0.014	29.257	-0.217	-0.217	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.135	-0.060	32.594	-0.127	-0.127	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.043	35.699	0.274	0.274	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.002	0.015	32.266	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.012	0.005	28.500	0.327	0.327	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.062	-0.033	33.628	0.276	0.276	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.013	33.679	0.266	0.266	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.864	0.952	34.014	13.359	13.359	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.008	29.389	-0.212	-0.212	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.010	29.457	0.422	0.422	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.014	27.750	-0.529	-0.529	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.002	26.843	-0.505	-0.505	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.036	-0.022	23.359	-0.406	-0.406	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	0.000	25.634	0.571	0.571	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.018	21.717	0.105	0.105	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.007	25.436	0.191	0.191	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.803	-0.864	21.066	-21.020	-21.020	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.816	20.220	-21.314	-21.314	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.809	-0.891	15.766	-26.103	-26.103	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.021	20.066	-0.524	-0.524	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.008	22.472	0.619	0.619	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.006	24.965	0.216	0.216	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.012	25.671	0.350	0.350	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.735	-0.807	22.584	-20.570	-20.570	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.004	25.723	0.125	0.125	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.002	28.484	0.300	0.300	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.843	0.941	22.085	20.058	20.058	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.065	-0.048	24.364	0.326	0.326	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.055	-0.007	29.006	0.244	0.244	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.028	0.003	32.070	0.141	0.141	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.073	0.046	35.708	-0.133	-0.133	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.100	-0.038	37.763	0.221	0.221	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.887	-0.937	40.809	-12.556	-12.556	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.038	-0.039	41.516	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.018	-0.027	16.655	-0.587	-0.587	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.007	-0.011	38.990	0.094	0.094	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.014	-0.026	11.831	-0.418	-0.418	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	-0.001	-0.011	25.184	-0.153	-0.153	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.007	0.001	21.058	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	523	HOH	0	0.001	-0.003	6.957	-0.512	-0.512	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.007	-0.007	12.728	-0.744	-0.744	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.009	-0.012	8.427	1.631	1.631	0.000	0.000	0.000	0.000
315	A	532	HOH	0	-0.025	-0.029	16.461	0.103	0.103	0.000	0.000	0.000	0.000
316	A	535	HOH	0	-0.017	-0.041	24.184	-0.260	-0.260	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.028	-0.030	19.098	-0.217	-0.217	0.000	0.000	0.000	0.000
318	A	542	HOH	0	0.000	-0.019	40.229	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	546	HOH	0	-0.053	-0.050	23.422	0.101	0.101	0.000	0.000	0.000	0.000
320	A	555	HOH	0	-0.022	-0.031	10.239	-1.205	-1.205	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.047	-0.039	19.726	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	561	HOH	0	-0.062	-0.053	22.389	-0.049	-0.049	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.041	-0.041	13.632	-0.629	-0.629	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.016	-0.016	13.811	0.285	0.285	0.000	0.000	0.000	0.000
325	A	573	HOH	0	-0.023	-0.016	19.025	0.303	0.303	0.000	0.000	0.000	0.000
326	A	577	HOH	0	-0.015	-0.021	23.459	-0.138	-0.138	0.000	0.000	0.000	0.000
327	A	578	HOH	0	-0.013	-0.011	13.222	0.726	0.726	0.000	0.000	0.000	0.000
328	A	580	HOH	0	-0.018	-0.023	21.328	0.018	0.018	0.000	0.000	0.000	0.000
329	A	586	HOH	0	-0.017	-0.020	20.401	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	587	HOH	0	0.018	0.014	13.242	-0.554	-0.554	0.000	0.000	0.000	0.000
331	A	595	HOH	0	-0.032	-0.036	4.658	-1.381	-1.323	0.000	-0.004	-0.054	0.000
332	A	598	HOH	0	-0.026	-0.034	6.517	0.652	0.652	0.000	0.000	0.000	0.000
333	A	599	HOH	0	-0.022	-0.011	23.749	0.029	0.029	0.000	0.000	0.000	0.000
334	A	602	HOH	0	0.003	0.008	19.007	-0.246	-0.246	0.000	0.000	0.000	0.000
335	A	604	HOH	0	-0.020	-0.032	20.886	-0.389	-0.389	0.000	0.000	0.000	0.000
336	A	605	HOH	0	-0.004	-0.008	24.497	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.013	-0.015	22.715	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.033	0.021	17.578	-0.523	-0.523	0.000	0.000	0.000	0.000
339	A	609	HOH	0	-0.035	-0.029	7.390	1.008	1.008	0.000	0.000	0.000	0.000
340	A	611	HOH	0	0.018	0.002	13.334	-0.053	-0.053	0.000	0.000	0.000	0.000
341	A	613	HOH	0	-0.008	-0.022	18.643	0.412	0.412	0.000	0.000	0.000	0.000
342	A	617	HOH	0	0.023	0.001	9.735	-0.341	-0.341	0.000	0.000	0.000	0.000
343	A	620	HOH	0	-0.005	-0.008	17.599	-0.451	-0.451	0.000	0.000	0.000	0.000
344	A	624	HOH	0	-0.013	-0.016	8.257	-0.521	-0.521	0.000	0.000	0.000	0.000
345	A	634	HOH	0	0.001	-0.003	26.627	0.240	0.240	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.010	-0.023	26.525	0.124	0.124	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.042	0.019	22.845	-0.344	-0.344	0.000	0.000	0.000	0.000
348	A	639	HOH	0	0.029	0.000	11.976	-0.651	-0.651	0.000	0.000	0.000	0.000
349	A	640	HOH	0	-0.018	-0.011	21.751	0.089	0.089	0.000	0.000	0.000	0.000
350	A	648	HOH	0	0.001	-0.004	21.350	0.314	0.314	0.000	0.000	0.000	0.000
351	A	650	HOH	0	0.018	0.010	37.948	0.051	0.051	0.000	0.000	0.000	0.000
352	A	651	HOH	0	-0.001	-0.006	14.625	-0.280	-0.280	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.016	-0.022	15.437	-0.391	-0.391	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.013	-0.016	22.776	0.226	0.226	0.000	0.000	0.000	0.000
355	A	656	HOH	0	0.042	0.017	26.757	0.085	0.085	0.000	0.000	0.000	0.000
356	A	665	HOH	0	0.040	0.023	20.521	0.347	0.347	0.000	0.000	0.000	0.000
357	A	666	HOH	0	-0.019	-0.027	17.307	0.027	0.027	0.000	0.000	0.000	0.000
358	A	696	HOH	0	0.032	0.019	21.641	-0.179	-0.179	0.000	0.000	0.000	0.000

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