FMO DATABASE

FMODB ID: 9YJK2

Calculation Name: 7M8N-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YSP

PDB ID: 7M8N

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

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	340
LigandResidueName	YSP
LigandFragmentNumber	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4510499.636296
FMO2-HF: Nuclear repulsion	4384935.146697
FMO2-HF: Total energy	-125564.489599
FMO2-MP2: Total energy	-125916.945727

3D Structure

Snapshot

Ligand structure

YSP

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.
-150.272	-110.139	91.444	-37.482	-94.098	-0.076

Interactive mode: IFIE and PIEDA for fragment #340(B:401:YSP )

Summations of interaction energy for fragment #340(B:401:YSP )

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.
-150.272	-110.139	91.444	-37.482	-94.098	0.076

Interaction energy analysis for fragmet #340(B:401:YSP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.047

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	B	1	SER	0	0.008	0.005	34.336	-0.007	-0.007	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.032	-0.009	30.639	-0.002	-0.002	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.028	0.011	25.360	0.015	0.015	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.874	0.927	22.036	-0.163	-0.163	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.882	0.949	16.842	-0.414	-0.414	0.000	0.000	0.000	0.000
6	B	6	MET	0	0.001	0.026	20.311	-0.003	-0.003	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.014	0.011	17.645	0.039	0.039	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.019	-0.005	19.615	-0.070	-0.070	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.021	0.002	20.371	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.012	-0.021	18.069	0.017	0.017	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.024	0.027	19.817	0.036	0.036	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.877	0.934	21.905	-0.425	-0.425	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.043	0.029	15.813	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.748	-0.817	17.123	0.566	0.566	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.042	-0.008	17.592	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.037	-0.042	17.415	-0.070	-0.070	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.018	0.041	12.728	0.128	0.128	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.013	-0.005	12.030	-0.131	-0.131	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.008	-0.016	7.626	0.183	0.183	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.012	-0.009	7.761	-0.077	-0.077	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.010	0.012	6.631	0.108	0.108	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.056	-0.020	6.712	-0.245	-0.245	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.009	0.011	7.260	-0.271	-0.271	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.004	-0.018	5.960	0.243	0.243	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.057	0.000	2.612	-1.748	-0.177	2.568	-1.256	-2.883	0.013
26	B	26	THR	0	0.006	-0.015	1.973	-5.892	-7.581	5.963	-1.673	-2.601	0.018
27	B	27	LEU	0	-0.046	-0.016	2.015	-13.463	-11.444	5.027	-2.923	-4.122	-0.034
28	B	28	ASN	0	-0.017	-0.020	3.983	-0.892	-0.622	0.001	-0.069	-0.202	0.000
29	B	29	GLY	0	0.012	0.001	7.549	0.055	0.055	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.013	-0.002	10.710	0.001	0.001	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.042	-0.028	14.174	-0.077	-0.077	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.003	-0.004	16.929	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.814	-0.921	20.375	0.420	0.420	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.789	-0.874	21.775	0.339	0.339	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.029	-0.015	18.086	-0.032	-0.032	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.004	-0.002	12.891	0.046	0.046	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.006	0.004	14.280	-0.057	-0.057	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.042	0.014	8.843	0.065	0.065	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.039	0.023	6.219	-0.122	-0.122	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.832	0.899	6.968	-2.015	-2.015	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.049	-0.044	2.912	-7.405	-3.887	1.835	-1.007	-4.346	-0.002
42	B	42	VAL	0	0.036	0.013	5.379	-2.115	-1.940	-0.001	-0.011	-0.163	0.000
43	B	43	ILE	0	-0.064	-0.031	6.980	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.074	-0.027	4.976	0.612	0.842	0.000	-0.013	-0.217	0.000
45	B	45	THR	0	0.010	-0.018	5.737	-1.447	-1.447	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.021	-0.006	5.685	-0.995	-0.995	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.907	-0.968	6.535	-1.755	-1.755	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.817	-0.872	8.419	-0.705	-0.705	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.026	-0.015	2.946	-3.095	-1.929	4.491	-1.007	-4.650	0.001
50	B	50	LEU	0	0.017	0.016	4.895	1.545	1.771	-0.001	-0.008	-0.216	0.000
51	B	51	ASN	0	-0.085	-0.055	7.043	0.594	0.594	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.027	0.052	5.093	-0.387	-0.291	-0.001	-0.007	-0.089	0.000
53	B	53	ASN	0	0.049	0.032	8.401	0.250	0.250	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.023	-0.025	3.881	-0.859	-0.449	0.009	-0.085	-0.335	0.000
55	B	55	GLU	-1	-0.938	-0.960	10.648	0.320	0.320	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.828	-0.888	14.288	-0.138	-0.138	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.013	-0.012	9.093	-0.052	-0.052	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.025	-0.020	13.124	-0.088	-0.088	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.021	0.001	14.546	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.747	0.851	16.407	0.091	0.091	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.821	0.939	11.447	0.640	0.640	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.032	-0.003	16.727	0.069	0.069	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.035	0.016	16.741	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.011	0.005	16.678	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.026	-0.002	13.359	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.025	0.016	11.169	-0.054	-0.054	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.027	-0.005	11.297	0.009	0.009	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.060	0.024	11.258	0.068	0.068	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.021	0.024	11.589	0.002	0.002	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.044	0.030	13.384	0.084	0.084	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.018	0.002	14.963	-0.046	-0.046	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.035	-0.021	16.087	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.009	0.008	18.832	-0.031	-0.031	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.003	-0.011	15.478	0.049	0.049	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.011	-0.006	16.488	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.900	0.947	17.633	-0.136	-0.136	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.036	0.021	15.395	0.023	0.023	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.089	-0.057	18.833	-0.043	-0.043	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.003	-0.013	20.283	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.023	-0.015	17.074	0.011	0.011	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.002	0.007	17.428	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.012	0.013	11.640	0.045	0.045	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.013	0.027	14.331	-0.095	-0.095	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.004	0.004	13.295	0.048	0.048	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.026	0.009	7.903	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.022	0.016	8.891	0.177	0.177	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.031	-0.016	11.452	-0.147	-0.147	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.881	0.929	13.017	-0.517	-0.517	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.011	-0.004	12.509	-0.083	-0.083	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.813	0.897	16.765	-0.300	-0.300	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.008	-0.009	17.289	-0.038	-0.038	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.851	-0.928	20.363	0.184	0.184	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.007	0.001	21.764	-0.017	-0.017	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.005	-0.004	22.171	0.029	0.029	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.009	-0.008	19.753	-0.070	-0.070	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.002	0.005	22.476	0.007	0.007	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.834	0.931	19.973	-0.432	-0.432	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.030	0.036	22.715	0.056	0.056	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.044	-0.009	22.115	-0.038	-0.038	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.893	0.925	25.203	-0.332	-0.332	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.078	-0.031	21.681	0.049	0.049	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.879	0.930	22.923	-0.579	-0.579	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.005	0.002	18.786	0.060	0.060	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.006	-0.002	19.838	-0.069	-0.069	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.809	0.881	15.486	-1.111	-1.111	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.045	-0.020	16.358	-0.094	-0.094	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.017	-0.004	19.716	0.057	0.057	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.015	0.002	17.964	0.030	0.030	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.004	-0.007	19.387	-0.082	-0.082	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.005	0.004	20.348	-0.046	-0.046	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.008	-0.022	18.015	0.092	0.092	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.030	-0.010	12.193	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.004	0.003	15.810	-0.042	-0.042	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.021	0.023	9.221	0.116	0.116	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.013	0.010	12.557	-0.231	-0.231	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.065	0.051	8.555	0.341	0.341	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.060	-0.010	8.988	-0.640	-0.640	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.014	-0.008	6.079	0.944	0.944	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.020	-0.015	6.588	-0.296	-0.296	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.022	0.014	8.104	-0.148	-0.148	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.035	-0.008	10.349	-0.089	-0.089	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.029	-0.037	12.222	0.121	0.121	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.060	-0.031	11.408	-0.174	-0.174	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.026	0.005	13.083	-0.190	-0.190	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.026	-0.009	13.009	0.223	0.223	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.005	-0.003	7.330	-0.142	-0.142	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.021	-0.011	14.296	0.180	0.180	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.008	0.002	11.611	0.020	0.020	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.028	0.014	14.326	-0.058	-0.058	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.007	0.023	13.462	0.145	0.145	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.723	0.837	13.934	-0.788	-0.788	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.079	0.035	16.421	0.085	0.085	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.037	0.016	12.347	0.128	0.128	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.024	-0.022	12.263	0.097	0.097	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.040	-0.019	8.902	0.237	0.237	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.018	0.006	8.743	-0.257	-0.257	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.954	0.978	8.979	-0.234	-0.234	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.050	0.034	7.212	-0.134	-0.134	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.007	-0.007	6.101	-0.893	-0.893	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.012	-0.002	2.643	-0.979	0.581	1.329	-0.781	-2.108	0.008
141	B	141	LEU	0	0.058	0.040	2.501	-8.553	-6.637	1.724	-1.248	-2.392	-0.012
142	B	142	ASN	0	0.044	0.007	2.338	-3.512	1.443	2.645	-2.147	-5.453	-0.009
143	B	143	GLY	0	0.021	0.022	2.202	-3.883	-2.432	3.722	-1.910	-3.264	0.021
144	B	144	SER	0	0.041	0.019	2.930	0.034	0.899	0.702	0.649	-2.215	0.004
145	B	145	CYS	0	-0.044	-0.002	1.948	-10.061	-14.583	18.398	-5.219	-8.658	0.033
146	B	146	GLY	0	0.046	0.004	4.423	-1.647	-1.454	0.001	-0.048	-0.146	0.000
147	B	147	SER	0	-0.059	-0.021	6.939	-0.956	-0.956	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.012	-0.013	8.740	0.226	0.226	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.027	-0.027	11.452	-0.056	-0.056	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.041	-0.036	13.571	-0.081	-0.081	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.068	0.030	17.322	-0.057	-0.057	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.025	-0.006	20.836	0.007	0.007	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.789	-0.885	23.950	0.526	0.526	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.017	-0.006	27.340	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.833	-0.911	28.491	0.356	0.356	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.018	-0.004	25.108	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.001	-0.001	19.927	0.007	0.007	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.010	-0.010	21.493	-0.014	-0.014	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.026	0.002	16.208	0.047	0.047	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.042	0.018	15.629	-0.069	-0.069	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.019	0.018	6.916	-0.275	-0.275	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.013	0.025	9.049	-0.170	-0.170	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.002	-0.013	1.984	-12.924	-14.659	9.205	-3.076	-4.394	0.033
164	B	164	HIS	0	-0.017	0.008	5.045	-0.275	-0.275	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.004	0.002	2.334	-8.069	-3.095	7.671	-3.400	-9.245	0.024
166	B	166	GLU	-1	-0.838	-0.907	1.893	-26.566	-25.509	13.231	-4.033	-10.255	-0.007
167	B	167	LEU	0	-0.010	-0.004	2.571	-9.859	-5.714	1.480	-1.815	-3.810	-0.020
168	B	168	PRO	0	0.036	0.012	2.893	-3.691	-1.504	2.841	-0.906	-4.121	0.010
169	B	169	THR	0	-0.049	-0.032	5.587	-0.757	-0.638	-0.001	-0.012	-0.107	0.000
170	B	170	GLY	0	0.028	0.021	6.353	-0.204	-0.204	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.046	-0.003	6.390	-0.261	-0.261	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.059	-0.043	2.844	1.369	2.654	0.095	-0.335	-1.045	0.000
173	B	173	ALA	0	0.039	0.014	5.943	-1.165	-1.165	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.026	-0.004	6.844	1.391	1.391	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.027	-0.008	9.054	-0.366	-0.366	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.703	-0.828	11.972	1.234	1.234	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.015	-0.012	14.093	0.110	0.110	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.862	-0.883	15.848	0.684	0.684	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.016	0.008	12.180	-0.085	-0.085	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.057	-0.047	11.936	0.061	0.061	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.074	0.024	5.974	0.034	0.034	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.043	0.003	11.944	-0.387	-0.387	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.080	0.032	11.068	0.236	0.236	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.062	-0.008	10.004	0.103	0.103	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.006	-0.013	5.899	-0.107	-0.107	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.024	0.017	6.101	-0.101	-0.101	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.676	-0.759	3.285	2.090	2.690	0.385	-0.109	-0.876	0.003
188	B	188	ARG	1	0.893	0.945	3.481	-3.621	-2.509	1.255	-0.429	-1.938	-0.005
189	B	189	GLN	0	0.012	0.013	2.652	-10.661	-3.539	3.135	-2.830	-7.428	0.012
190	B	190	THR	0	-0.013	-0.019	3.169	-2.869	-1.733	0.154	0.181	-1.471	0.003
191	B	191	ALA	0	-0.033	-0.015	2.569	-3.416	-1.654	2.063	-1.269	-2.556	-0.012
192	B	192	GLN	0	0.013	0.003	2.351	-1.731	-0.076	1.518	-0.624	-2.549	-0.006
193	B	193	ALA	0	0.003	0.001	4.194	-0.212	0.023	0.000	-0.056	-0.180	0.000
194	B	194	ALA	0	0.022	0.021	6.983	0.054	0.054	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.010	0.010	9.194	-0.115	-0.115	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.018	-0.021	12.809	0.033	0.033	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.813	-0.894	14.957	0.705	0.705	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.046	-0.046	16.515	-0.054	-0.054	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.022	-0.007	19.913	0.033	0.033	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.011	-0.001	19.151	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.020	-0.027	23.504	-0.021	-0.021	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.024	0.012	26.422	-0.021	-0.021	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.002	-0.011	21.675	-0.033	-0.033	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.007	0.018	25.033	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.010	-0.001	26.828	-0.023	-0.023	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.009	0.009	27.278	-0.018	-0.018	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.012	-0.012	25.861	-0.015	-0.015	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.018	0.010	28.017	-0.022	-0.022	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.011	-0.037	31.244	-0.013	-0.013	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.018	0.019	29.196	-0.012	-0.012	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.009	-0.013	30.936	-0.015	-0.015	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.022	-0.010	32.352	-0.015	-0.015	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.024	0.000	33.454	-0.011	-0.011	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.080	-0.048	31.784	-0.014	-0.014	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.011	-0.001	34.921	-0.011	-0.011	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.843	-0.936	33.174	0.093	0.093	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.995	0.972	35.635	-0.109	-0.109	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.040	-0.025	33.362	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.037	0.024	33.881	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.001	0.029	37.438	0.006	0.006	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.006	-0.004	39.739	-0.009	-0.009	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.948	0.973	42.664	-0.084	-0.084	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.034	-0.009	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.015	0.000	42.301	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.024	-0.007	38.271	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.019	-0.009	40.395	0.002	0.002	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.041	0.020	35.230	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.047	-0.024	35.674	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.801	-0.888	36.302	0.159	0.159	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.013	-0.016	31.804	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.034	-0.002	31.770	0.010	0.010	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.011	0.009	31.464	0.008	0.008	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.011	-0.005	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.008	-0.005	28.981	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.035	0.010	27.066	0.006	0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.904	0.972	27.092	-0.143	-0.143	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.043	-0.035	27.535	-0.015	-0.015	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.021	0.003	21.231	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.007	-0.018	23.332	0.026	0.026	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.867	-0.893	21.992	0.487	0.487	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.019	0.001	25.015	-0.030	-0.030	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.007	-0.002	28.052	0.021	0.021	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.026	-0.051	29.464	-0.016	-0.016	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.002	-0.023	32.281	-0.009	-0.009	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.789	-0.870	31.612	0.339	0.339	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.002	0.000	27.589	-0.017	-0.017	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.023	-0.011	32.295	-0.007	-0.007	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.841	-0.912	35.585	0.249	0.249	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.036	-0.010	29.609	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.043	-0.025	30.739	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.020	0.014	33.914	-0.016	-0.016	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.022	-0.025	34.566	-0.016	-0.016	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.026	0.017	31.078	-0.008	-0.008	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.026	-0.019	35.554	-0.016	-0.016	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.001	-0.001	38.471	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.069	-0.031	35.257	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.045	-0.028	37.077	-0.007	-0.007	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.026	-0.012	39.646	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.039	-0.011	38.342	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.034	0.057	39.435	0.013	0.013	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.060	0.038	35.184	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.013	-0.006	37.205	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.876	-0.944	39.468	0.145	0.145	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.056	0.038	34.221	-0.009	-0.009	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.069	-0.039	35.001	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.004	0.014	36.079	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.014	-0.030	36.115	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.011	0.000	29.610	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.842	0.922	33.371	-0.140	-0.140	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.817	-0.909	35.537	0.111	0.111	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.004	0.007	31.756	-0.009	-0.009	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.043	-0.010	28.919	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.089	-0.043	32.257	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.095	-0.058	35.299	-0.015	-0.015	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.005	0.019	32.036	-0.012	-0.012	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.017	-0.016	28.458	0.003	0.003	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.029	-0.029	32.033	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.003	0.027	32.776	-0.006	-0.006	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.805	0.923	33.678	-0.079	-0.079	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.005	-0.008	29.374	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.005	-0.004	29.418	0.000	0.000	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.000	0.021	27.900	0.003	0.003	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.028	-0.005	27.247	0.005	0.005	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.033	-0.038	23.401	-0.024	-0.024	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.034	0.002	25.391	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.041	-0.014	20.972	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.008	0.000	24.847	0.005	0.005	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.803	-0.846	20.979	0.243	0.243	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.728	-0.812	19.860	0.462	0.462	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.804	-0.894	15.473	0.716	0.716	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.043	-0.010	19.923	0.029	0.029	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.004	-0.016	22.566	-0.033	-0.033	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.058	0.003	24.941	-0.022	-0.022	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.032	0.015	26.492	-0.024	-0.024	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.753	-0.808	22.438	0.525	0.525	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.008	0.009	25.851	-0.021	-0.021	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.020	0.020	28.485	-0.020	-0.020	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.893	0.958	22.322	-0.478	-0.478	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.013	-0.015	24.682	-0.039	-0.039	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.049	-0.032	28.733	-0.022	-0.022	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.057	-0.036	32.102	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.074	-0.019	31.795	-0.011	-0.011	0.000	0.000	0.000	0.000
303	B	303	VAL	-1	-0.977	-0.979	29.742	0.312	0.312	0.000	0.000	0.000	0.000
304	B	501	HOH	0	0.005	-0.021	19.468	0.021	0.021	0.000	0.000	0.000	0.000
305	B	504	HOH	0	-0.060	-0.051	21.999	-0.010	-0.010	0.000	0.000	0.000	0.000
306	B	506	HOH	0	0.011	-0.006	23.237	-0.003	-0.003	0.000	0.000	0.000	0.000
307	B	507	HOH	0	-0.028	-0.044	11.649	0.020	0.020	0.000	0.000	0.000	0.000
308	B	509	HOH	0	-0.023	-0.021	12.626	-0.051	-0.051	0.000	0.000	0.000	0.000
309	B	511	HOH	0	-0.005	-0.008	6.970	0.167	0.167	0.000	0.000	0.000	0.000
310	B	516	HOH	0	-0.023	-0.024	12.294	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	517	HOH	0	0.005	0.001	21.050	-0.028	-0.028	0.000	0.000	0.000	0.000
312	B	518	HOH	0	-0.017	-0.020	31.660	-0.005	-0.005	0.000	0.000	0.000	0.000
313	B	521	HOH	0	0.006	0.000	4.482	-0.281	-0.239	0.000	-0.003	-0.039	0.000
314	B	522	HOH	0	-0.019	-0.014	20.789	-0.007	-0.007	0.000	0.000	0.000	0.000
315	B	524	HOH	0	-0.034	-0.040	18.656	0.017	0.017	0.000	0.000	0.000	0.000
316	B	525	HOH	0	-0.037	-0.031	18.982	-0.016	-0.016	0.000	0.000	0.000	0.000
317	B	527	HOH	0	-0.016	-0.044	23.962	0.013	0.013	0.000	0.000	0.000	0.000
318	B	528	HOH	0	0.001	-0.003	6.066	0.292	0.292	0.000	0.000	0.000	0.000
319	B	529	HOH	0	-0.027	-0.038	20.440	0.001	0.001	0.000	0.000	0.000	0.000
320	B	531	HOH	0	-0.062	-0.048	21.249	-0.025	-0.025	0.000	0.000	0.000	0.000
321	B	533	HOH	0	-0.040	-0.040	5.519	-0.319	-0.305	0.000	-0.001	-0.013	0.000
322	B	535	HOH	0	-0.044	-0.044	13.364	0.033	0.033	0.000	0.000	0.000	0.000
323	B	543	HOH	0	-0.033	-0.032	16.540	0.014	0.014	0.000	0.000	0.000	0.000
324	B	544	HOH	0	0.009	-0.004	14.606	-0.032	-0.032	0.000	0.000	0.000	0.000
325	B	548	HOH	0	-0.019	-0.028	10.430	0.214	0.214	0.000	0.000	0.000	0.000
326	B	552	HOH	0	-0.005	-0.016	18.053	0.041	0.041	0.000	0.000	0.000	0.000
327	B	553	HOH	0	-0.017	-0.023	29.348	0.000	0.000	0.000	0.000	0.000	0.000
328	B	554	HOH	0	-0.003	-0.004	24.713	0.010	0.010	0.000	0.000	0.000	0.000
329	B	555	HOH	0	-0.007	-0.001	19.212	-0.021	-0.021	0.000	0.000	0.000	0.000
330	B	558	HOH	0	-0.039	-0.028	7.100	0.168	0.168	0.000	0.000	0.000	0.000
331	B	559	HOH	0	-0.006	-0.015	9.725	-0.009	-0.009	0.000	0.000	0.000	0.000
332	B	561	HOH	0	-0.007	-0.010	16.405	0.000	0.000	0.000	0.000	0.000	0.000
333	B	563	HOH	0	-0.013	-0.031	5.524	-0.237	-0.224	0.000	-0.002	-0.011	0.000
334	B	565	HOH	0	-0.007	0.002	16.572	0.007	0.007	0.000	0.000	0.000	0.000
335	B	569	HOH	0	-0.018	-0.032	19.050	0.023	0.023	0.000	0.000	0.000	0.000
336	B	572	HOH	0	-0.011	-0.039	7.243	-0.037	-0.037	0.000	0.000	0.000	0.000
337	B	577	HOH	0	-0.002	-0.003	26.634	-0.010	-0.010	0.000	0.000	0.000	0.000
338	B	580	HOH	0	-0.033	-0.017	20.067	0.024	0.024	0.000	0.000	0.000	0.000
339	B	583	HOH	0	0.023	0.001	20.647	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #340(B:401:YSP )