FMO DATABASE

FMODB ID: 59M4Z

Calculation Name: 7M8O-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: YSM

PDB ID: 7M8O

Chain ID: A

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	352
LigandResidueName	YSM
LigandFragmentNumber	352
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4488817.338383
FMO2-HF: Nuclear repulsion	4362960.914122
FMO2-HF: Total energy	-125856.424261
FMO2-MP2: Total energy	-126209.077732

3D Structure

Snapshot

Ligand structure

YSM

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.
-145.499	-102.229	82.482	-37.005	-88.753	-0.127

Interactive mode: IFIE and PIEDA for fragment #352(A:401:YSM )

Summations of interaction energy for fragment #352(A:401:YSM )

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.
-145.499	-102.229	82.482	-37.005	-88.753	0.127

Interaction energy analysis for fragmet #352(A:401:YSM )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.125 / q_NPA : 0.068

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	0.056	0.023	34.424	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.039	-0.005	30.708	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.052	0.007	25.322	0.015	0.015	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.898	0.953	22.825	-0.158	-0.158	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.942	0.974	17.083	-0.396	-0.396	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.005	19.542	0.008	0.008	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.022	17.491	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	-0.019	19.537	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.002	-0.015	20.334	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.018	17.799	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.032	19.647	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.886	0.936	21.772	-0.435	-0.435	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.025	15.434	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.894	17.085	0.553	0.553	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.125	-0.057	17.534	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.007	17.418	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.011	11.248	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.006	12.170	-0.133	-0.133	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.032	0.014	7.644	0.177	0.177	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.031	7.788	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	0.003	6.402	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.021	0.003	6.739	-0.251	-0.251	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.012	0.010	7.379	-0.312	-0.312	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.034	-0.027	5.613	0.155	0.155	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.009	2.338	-1.795	-0.631	2.447	-1.053	-2.558	0.011
26	A	26	THR	0	0.021	0.008	2.212	-4.786	-4.514	2.509	-0.970	-1.812	0.013
27	A	27	LEU	0	-0.033	-0.007	2.291	-9.034	-6.100	2.791	-1.972	-3.753	-0.018
28	A	28	ASN	0	-0.014	0.000	4.052	-0.922	-0.666	0.001	-0.047	-0.210	0.000
29	A	29	GLY	0	0.031	0.005	7.516	0.080	0.080	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	0.005	10.663	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.008	14.165	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.007	0.002	17.009	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.815	-0.905	20.410	0.455	0.455	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.812	-0.880	21.891	0.351	0.351	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.001	18.085	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.007	12.918	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.012	-0.009	14.226	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.004	8.801	0.071	0.071	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.016	6.203	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.862	0.923	6.752	-2.404	-2.404	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.101	-0.055	2.917	-7.956	-4.685	3.173	-1.266	-5.179	-0.005
42	A	42	VAL	0	0.041	0.012	5.316	-2.753	-2.493	-0.001	-0.015	-0.244	0.000
43	A	43	ILE	0	-0.018	-0.021	6.429	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.070	-0.004	4.586	0.362	0.624	0.001	-0.020	-0.243	0.000
45	A	45	THR	0	0.042	-0.003	5.749	-0.899	-0.899	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.093	-0.062	5.480	-2.395	-2.395	0.000	0.000	0.000	0.000
47	A	47	NME	0	0.007	0.057	7.963	0.872	0.872	0.000	0.000	0.000	0.000
48	A	47	ACE	0	0.033	-0.042	10.146	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.846	-0.886	7.672	-1.410	-1.410	0.000	0.000	0.000	0.000
50	A	49	MET	0	0.024	0.001	3.083	-1.597	-0.437	1.622	-0.457	-2.326	0.004
51	A	50	LEU	0	-0.019	-0.004	4.932	1.346	1.560	-0.001	-0.007	-0.207	0.000
52	A	51	ASN	0	-0.013	-0.017	7.279	0.644	0.644	0.000	0.000	0.000	0.000
53	A	52	PRO	0	0.017	0.045	4.975	-0.409	-0.328	-0.001	-0.008	-0.072	0.000
54	A	53	ASN	0	0.031	0.014	8.279	0.280	0.280	0.000	0.000	0.000	0.000
55	A	54	TYR	0	0.067	-0.017	3.822	-1.153	-0.623	0.020	-0.157	-0.393	-0.001
56	A	55	GLU	-1	-0.800	-0.890	10.384	0.577	0.577	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.840	-0.881	14.029	-0.219	-0.219	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.003	-0.008	9.195	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.009	-0.012	13.066	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.031	-0.006	14.397	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.761	0.866	15.778	0.221	0.221	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.827	0.925	11.181	0.759	0.759	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.002	-0.006	16.611	0.077	0.077	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.058	0.026	16.660	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	HIS	0	-0.002	-0.001	16.467	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.020	-0.006	13.406	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.018	-0.011	10.847	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.004	0.005	11.008	0.025	0.025	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.027	0.008	11.194	0.072	0.072	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.030	-0.021	12.445	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.064	0.034	13.334	0.079	0.079	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.048	0.029	15.014	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.018	-0.013	16.521	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.014	0.000	19.076	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.007	-0.006	15.962	0.028	0.028	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.036	-0.006	16.648	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.913	0.944	17.946	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.002	0.009	15.296	0.028	0.028	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.065	-0.044	18.721	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.004	-0.014	20.125	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	HIS	0	-0.019	-0.010	16.656	0.008	0.008	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.026	0.006	17.377	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	82	MET	0	0.001	0.018	11.485	0.042	0.042	0.000	0.000	0.000	0.000
84	A	83	GLN	0	0.008	0.020	14.118	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.027	-0.005	13.133	0.063	0.063	0.000	0.000	0.000	0.000
86	A	85	CYS	0	-0.016	-0.022	7.649	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	86	VAL	0	-0.001	0.009	8.862	0.110	0.110	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.041	-0.016	11.278	-0.149	-0.149	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.910	0.941	12.923	-0.582	-0.582	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.003	-0.002	12.497	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.834	0.913	17.081	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.002	-0.003	17.713	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.840	-0.928	20.634	0.169	0.169	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.024	-0.005	22.729	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.013	-0.002	22.466	0.025	0.025	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.026	-0.028	19.677	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.027	0.027	22.580	0.010	0.010	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.869	0.941	21.692	-0.420	-0.420	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.038	0.021	22.711	0.063	0.063	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.029	-0.006	22.058	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.956	0.970	25.227	-0.488	-0.488	0.000	0.000	0.000	0.000
102	A	101	TYR	0	-0.035	-0.031	22.029	0.049	0.049	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.812	0.890	22.729	-0.651	-0.651	0.000	0.000	0.000	0.000
104	A	103	PHE	0	0.021	0.017	19.131	0.071	0.071	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.001	-0.006	19.853	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.811	0.892	15.658	-1.331	-1.331	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.024	-0.010	16.588	-0.109	-0.109	0.000	0.000	0.000	0.000
108	A	107	GLN	0	0.026	0.001	19.507	0.116	0.116	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.026	0.005	17.925	0.007	0.007	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.002	-0.002	19.461	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	110	GLN	0	-0.008	-0.006	20.117	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.046	-0.037	18.245	0.084	0.084	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.030	-0.011	12.217	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.024	0.018	15.971	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.019	0.023	9.347	0.160	0.160	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.019	0.003	12.515	-0.248	-0.248	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.061	0.044	8.239	0.321	0.321	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.044	-0.012	9.126	-0.662	-0.662	0.000	0.000	0.000	0.000
119	A	118	TYR	0	-0.006	-0.014	5.749	0.104	0.104	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.023	-0.021	6.767	-0.383	-0.383	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.013	0.008	8.168	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.041	-0.008	10.700	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.001	-0.008	11.886	0.168	0.168	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.033	-0.019	11.169	-0.222	-0.222	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.011	-0.011	13.001	-0.206	-0.206	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.025	-0.012	13.093	0.215	0.215	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.012	-0.011	7.554	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	127	GLN	0	-0.006	-0.015	14.418	0.201	0.201	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.023	-0.010	11.863	0.003	0.003	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.043	0.038	14.529	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.033	0.020	14.404	0.148	0.148	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.712	0.828	14.071	-0.924	-0.924	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.073	0.037	16.406	0.117	0.117	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.072	-0.017	12.300	0.098	0.098	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.019	-0.033	12.579	0.158	0.158	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.032	-0.014	9.147	0.188	0.188	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.014	0.002	8.812	-0.199	-0.199	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.877	0.938	8.894	-0.467	-0.467	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.028	0.020	7.430	-0.140	-0.140	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.022	-0.015	6.418	-0.874	-0.874	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.013	-0.021	2.740	-0.219	1.423	1.109	-0.774	-1.978	0.008
142	A	141	LEU	0	0.057	0.050	2.444	-8.779	-6.905	1.873	-1.316	-2.430	-0.014
143	A	142	ASN	0	0.050	0.020	2.437	-1.968	3.426	3.474	-2.389	-6.479	-0.011
144	A	143	GLY	0	0.053	0.035	2.322	-3.727	-1.885	2.277	-1.424	-2.695	0.018
145	A	144	SER	0	-0.013	-0.024	2.986	-3.558	-2.040	0.416	0.076	-2.010	0.009
146	A	145	CYS	0	-0.074	-0.011	1.920	-10.609	-15.177	19.460	-6.297	-8.595	0.040
147	A	146	GLY	0	0.051	0.014	4.429	-1.689	-1.515	0.001	-0.054	-0.120	0.000
148	A	147	SER	0	-0.057	-0.020	6.893	-0.991	-0.991	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.004	-0.012	8.699	0.122	0.122	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.008	-0.020	11.433	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.030	-0.047	13.641	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	151	ASN	0	0.015	-0.007	17.368	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.035	-0.004	20.944	0.005	0.005	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.780	-0.883	23.735	0.560	0.560	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.023	0.008	27.190	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.972	-0.985	27.836	0.379	0.379	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.006	0.013	25.448	0.012	0.012	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.010	-0.010	19.906	0.008	0.008	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.025	-0.016	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.053	0.016	16.190	0.049	0.049	0.000	0.000	0.000	0.000
161	A	160	CYS	0	-0.007	0.018	15.825	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.005	0.018	7.218	-0.213	-0.213	0.000	0.000	0.000	0.000
163	A	162	MET	0	0.022	0.041	8.897	-0.187	-0.187	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.016	-0.015	1.940	-13.044	-15.623	10.844	-3.527	-4.739	0.039
165	A	164	HIS	0	-0.010	-0.006	5.135	-0.120	-0.120	0.000	0.000	0.000	0.000
166	A	165	MET	0	-0.017	-0.007	2.334	-8.750	-2.439	6.760	-3.674	-9.397	0.022
167	A	166	GLU	-1	-0.841	-0.912	1.947	-26.707	-24.944	10.859	-3.089	-9.533	-0.007
168	A	167	LEU	0	-0.031	-0.017	2.537	-10.670	-6.406	1.972	-2.070	-4.166	-0.017
169	A	168	PRO	0	0.008	-0.011	2.672	-3.971	-1.863	3.825	-1.323	-4.610	0.012
170	A	169	THR	0	-0.030	-0.020	5.479	-0.742	-0.623	-0.001	-0.012	-0.106	0.000
171	A	170	GLY	0	0.027	0.027	6.487	-0.180	-0.180	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.037	-0.004	6.852	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.039	-0.025	3.265	1.588	2.516	0.030	-0.205	-0.754	0.000
174	A	173	ALA	0	0.036	0.012	6.325	-0.981	-0.981	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.039	0.000	6.995	1.290	1.290	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.026	0.001	9.253	-0.279	-0.279	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.735	-0.855	12.292	1.405	1.405	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.006	-0.019	14.188	0.108	0.108	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.969	-0.969	16.072	0.782	0.782	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.014	0.009	12.395	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.022	-0.017	11.817	0.160	0.160	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.070	0.015	6.040	0.012	0.012	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.042	-0.009	12.082	-0.411	-0.411	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.051	0.015	11.382	0.205	0.205	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.075	-0.028	9.848	0.009	0.009	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.021	-0.015	6.360	0.110	0.110	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.011	-0.004	6.545	-0.387	-0.387	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.675	-0.791	3.046	2.856	3.405	0.799	-0.168	-1.180	0.004
189	A	188	ARG	1	0.918	0.952	3.174	-4.800	-3.471	1.076	-0.475	-1.931	-0.006
190	A	189	GLN	0	-0.008	0.003	2.384	-5.547	-1.506	3.342	-1.687	-5.696	0.014
191	A	190	THR	0	-0.027	-0.010	3.629	-4.012	-2.556	0.242	-0.344	-1.353	0.000
192	A	191	ALA	0	-0.015	-0.021	3.008	-0.180	1.749	0.690	-0.965	-1.655	-0.001
193	A	192	GLN	0	0.000	0.010	2.523	-5.399	-2.770	0.874	-1.298	-2.205	0.013
194	A	193	ALA	0	-0.004	0.003	4.177	0.493	0.599	-0.001	-0.016	-0.089	0.000
195	A	194	ALA	0	0.031	0.019	6.536	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.000	0.001	8.930	-0.209	-0.209	0.000	0.000	0.000	0.000
197	A	196	THR	0	0.009	-0.007	12.629	0.051	0.051	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.808	-0.888	14.682	0.851	0.851	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.015	-0.044	16.317	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.019	-0.011	20.069	0.041	0.041	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.014	0.003	19.053	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.002	-0.031	23.444	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.011	0.001	26.381	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	203	ASN	0	0.002	0.004	21.738	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.002	0.019	25.178	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.011	-0.010	27.017	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.018	0.013	27.673	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	207	TRP	0	0.014	0.005	26.130	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.018	0.007	28.462	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.022	-0.031	31.751	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.037	0.021	29.744	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.035	-0.018	31.559	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.046	-0.025	32.947	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.036	-0.011	33.828	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.047	-0.023	32.040	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.010	0.004	35.701	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.891	-0.908	35.213	0.108	0.108	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.954	0.945	37.153	-0.135	-0.135	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.014	-0.003	33.364	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	PHE	0	0.043	0.014	34.850	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.033	0.010	37.388	0.007	0.007	0.000	0.000	0.000	0.000
222	A	221	ASN	0	0.017	-0.009	39.752	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.923	0.959	42.572	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.070	-0.028	42.812	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	224	THR	0	0.075	0.008	42.439	0.008	0.008	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.030	-0.020	38.079	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	226	THR	0	0.005	0.001	39.777	0.010	0.010	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.099	0.039	34.146	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.008	-0.002	35.002	0.005	0.005	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.684	-0.771	35.139	0.217	0.217	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.000	0.005	31.650	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.035	0.019	30.622	0.024	0.024	0.000	0.000	0.000	0.000
233	A	232	LEU	0	0.001	0.003	30.691	0.009	0.009	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.027	-0.009	31.798	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.044	0.022	29.332	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	MET	0	-0.006	0.013	26.120	0.008	0.008	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.878	0.955	25.896	-0.223	-0.223	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.019	-0.008	26.574	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.051	-0.029	21.330	0.030	0.030	0.000	0.000	0.000	0.000
240	A	239	TYR	0	-0.003	-0.007	22.776	0.034	0.034	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.835	-0.889	21.461	0.683	0.683	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.008	-0.008	24.503	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.038	-0.010	27.467	0.022	0.022	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.005	-0.025	29.024	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.004	-0.027	31.847	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.792	-0.866	31.259	0.438	0.438	0.000	0.000	0.000	0.000
247	A	246	HIS	0	-0.013	-0.001	26.891	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.009	-0.020	31.952	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.819	-0.894	35.324	0.304	0.304	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.040	-0.006	29.276	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.031	-0.020	30.863	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.011	0.006	34.093	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	252	PRO	0	-0.034	-0.032	35.470	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.028	0.022	31.354	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.048	-0.024	36.101	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.004	-0.004	38.873	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.001	-0.001	37.057	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.005	-0.011	37.415	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.036	-0.005	40.500	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.038	-0.006	39.043	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.051	0.054	39.945	0.015	0.015	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.072	0.033	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.006	-0.006	37.486	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.783	-0.871	39.539	0.182	0.182	0.000	0.000	0.000	0.000
265	A	264	MET	0	-0.017	0.005	34.751	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	265	CYS	0	-0.074	-0.034	35.022	0.009	0.009	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.010	0.006	36.100	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	267	SER	0	-0.022	-0.009	36.467	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.024	0.004	29.769	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.866	0.918	33.560	-0.214	-0.214	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.817	-0.863	35.548	0.128	0.128	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.019	0.016	31.953	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.030	-0.003	29.020	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.091	-0.033	32.314	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.049	-0.024	35.387	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	275	GLY	0	-0.018	0.003	31.990	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.007	-0.006	28.788	0.003	0.003	0.000	0.000	0.000	0.000
278	A	277	ASN	0	-0.054	-0.038	33.015	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.011	0.007	33.959	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.897	0.970	34.131	-0.090	-0.090	0.000	0.000	0.000	0.000
281	A	280	THR	0	-0.011	-0.016	29.540	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	ILE	0	0.002	-0.003	29.548	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.028	0.024	28.081	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.049	-0.018	27.133	0.006	0.006	0.000	0.000	0.000	0.000
285	A	284	SER	0	-0.014	-0.006	23.788	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.046	0.018	25.759	0.002	0.002	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.041	-0.018	21.867	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	287	LEU	0	0.007	-0.002	25.602	0.003	0.003	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.844	-0.896	20.352	0.330	0.330	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.716	-0.801	19.969	0.548	0.548	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.785	-0.884	15.715	0.833	0.833	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.029	-0.012	19.994	0.024	0.024	0.000	0.000	0.000	0.000
293	A	292	THR	0	0.022	0.020	22.588	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.059	-0.003	25.109	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	294	PHE	0	0.000	0.012	25.629	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.728	-0.835	22.935	0.569	0.569	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.008	-0.007	26.189	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	297	VAL	0	-0.016	-0.013	28.825	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.881	0.962	22.495	-0.512	-0.512	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.033	-0.025	24.755	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	300	CYS	0	-0.026	0.003	29.363	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	301	SER	-1	-0.889	-0.920	32.348	0.230	0.230	0.000	0.000	0.000	0.000
303	A	501	HOH	0	-0.023	-0.029	20.756	0.001	0.001	0.000	0.000	0.000	0.000
304	A	503	HOH	0	0.004	0.000	9.966	0.145	0.145	0.000	0.000	0.000	0.000
305	A	505	HOH	0	-0.035	-0.034	16.209	0.029	0.029	0.000	0.000	0.000	0.000
306	A	506	HOH	0	-0.021	-0.038	11.645	0.068	0.068	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.012	-0.026	18.902	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	509	HOH	0	-0.037	-0.031	19.206	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.018	-0.030	32.813	0.002	0.002	0.000	0.000	0.000	0.000
310	A	514	HOH	0	0.017	0.008	36.038	0.001	0.001	0.000	0.000	0.000	0.000
311	A	515	HOH	0	0.032	0.024	49.073	0.002	0.002	0.000	0.000	0.000	0.000
312	A	518	HOH	0	-0.035	-0.038	22.041	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	519	HOH	0	-0.039	-0.042	41.352	0.001	0.001	0.000	0.000	0.000	0.000
314	A	522	HOH	0	-0.013	-0.045	24.191	0.012	0.012	0.000	0.000	0.000	0.000
315	A	523	HOH	0	0.002	0.003	32.885	0.006	0.006	0.000	0.000	0.000	0.000
316	A	526	HOH	0	-0.042	-0.044	5.400	-0.438	-0.401	0.000	-0.002	-0.035	0.000
317	A	527	HOH	0	-0.004	0.003	39.988	0.004	0.004	0.000	0.000	0.000	0.000
318	A	528	HOH	0	0.016	0.008	34.185	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	530	HOH	0	-0.004	-0.003	34.828	0.006	0.006	0.000	0.000	0.000	0.000
320	A	531	HOH	0	-0.043	-0.040	40.359	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	533	HOH	0	-0.031	-0.034	12.635	0.073	0.073	0.000	0.000	0.000	0.000
322	A	537	HOH	0	-0.052	-0.031	34.209	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	538	HOH	0	-0.020	-0.018	43.256	0.000	0.000	0.000	0.000	0.000	0.000
324	A	542	HOH	0	-0.039	-0.037	13.463	0.023	0.023	0.000	0.000	0.000	0.000
325	A	543	HOH	0	-0.025	-0.028	42.020	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	544	HOH	0	-0.010	-0.010	10.457	0.137	0.137	0.000	0.000	0.000	0.000
327	A	545	HOH	0	0.002	-0.010	40.863	0.004	0.004	0.000	0.000	0.000	0.000
328	A	550	HOH	0	-0.040	-0.032	23.271	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	551	HOH	0	-0.009	-0.011	16.945	0.035	0.035	0.000	0.000	0.000	0.000
330	A	555	HOH	0	-0.051	-0.047	28.744	0.000	0.000	0.000	0.000	0.000	0.000
331	A	556	HOH	0	-0.018	-0.016	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	558	HOH	0	-0.043	-0.040	27.267	0.000	0.000	0.000	0.000	0.000	0.000
333	A	560	HOH	0	-0.012	-0.008	21.687	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	561	HOH	0	0.000	0.006	6.893	-0.085	-0.085	0.000	0.000	0.000	0.000
335	A	562	HOH	0	-0.043	-0.032	30.385	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	564	HOH	0	-0.001	-0.001	44.249	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	565	HOH	0	-0.049	-0.035	30.334	0.007	0.007	0.000	0.000	0.000	0.000
338	A	566	HOH	0	-0.050	-0.028	38.793	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	569	HOH	0	-0.034	-0.019	21.572	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	570	HOH	0	0.004	-0.007	41.333	0.004	0.004	0.000	0.000	0.000	0.000
341	A	581	HOH	0	0.049	0.036	26.375	0.004	0.004	0.000	0.000	0.000	0.000
342	A	582	HOH	0	-0.033	-0.030	8.608	-0.071	-0.071	0.000	0.000	0.000	0.000
343	A	584	HOH	0	-0.033	-0.036	37.746	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	585	HOH	0	-0.057	-0.044	43.659	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	590	HOH	0	-0.042	-0.029	39.519	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	593	HOH	0	-0.018	-0.014	18.226	0.019	0.019	0.000	0.000	0.000	0.000
347	A	597	HOH	0	0.014	0.003	22.407	0.001	0.001	0.000	0.000	0.000	0.000
348	A	600	HOH	0	-0.013	-0.003	15.661	0.051	0.051	0.000	0.000	0.000	0.000
349	A	601	HOH	0	0.015	0.008	24.050	0.001	0.001	0.000	0.000	0.000	0.000
350	A	603	HOH	0	-0.024	-0.021	25.489	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	609	HOH	0	-0.057	-0.037	33.152	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #352(A:401:YSM )