FMO DATABASE

FMODB ID: 8JM6Y

Calculation Name: 5REZ-A-Xray170

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-(thiophen-3-yl)cyclopentane-1-carboxamide

ligand 3-letter code: T54

PDB ID: 5REZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	360
LigandResidueName	T54
LigandFragmentNumber	360
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4541150.824996
FMO2-HF: Nuclear repulsion	4414920.618009
FMO2-HF: Total energy	-126230.206987
FMO2-MP2: Total energy	-126584.289514

3D Structure

Snapshot

Ligand structure

T54

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.
-47.969	-42.794	46.444	-17.644	-33.977	0.039

Interactive mode: IFIE and PIEDA for fragment #360(A:404:T54 )

Summations of interaction energy for fragment #360(A:404:T54 )

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.
-47.969	-42.794	46.444	-17.644	-33.977	-0.039

Interaction energy analysis for fragmet #360(A:404:T54 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.007

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	0.028	-0.010	39.095	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.067	-0.004	36.081	0.003	0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.022	-0.001	30.086	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.938	0.948	28.222	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.932	0.981	21.995	-0.321	-0.321	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	25.531	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.023	22.317	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.011	23.648	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.002	24.596	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.025	21.632	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.033	23.083	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.919	0.944	24.905	-0.283	-0.283	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.022	18.632	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.870	20.337	0.374	0.374	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.065	-0.023	21.407	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.005	19.897	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.011	14.240	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.008	16.116	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.005	13.821	0.083	0.083	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.019	12.035	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.004	11.870	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.003	11.605	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.030	-0.011	11.599	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.016	11.137	0.034	0.034	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.008	0.025	6.137	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	0.005	8.764	0.121	0.121	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.084	-0.035	5.819	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.019	-0.011	9.172	-0.231	-0.231	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.004	10.806	0.107	0.107	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.008	13.524	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.009	16.285	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.002	19.668	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.748	-0.840	22.176	0.322	0.322	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.909	-0.941	24.500	0.287	0.287	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	0.004	18.925	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.009	15.338	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.036	14.628	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	0.000	10.178	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.032	5.952	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.883	7.546	-1.894	-1.894	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.073	-0.043	2.619	-4.809	-2.159	2.904	-1.280	-4.274	-0.010
42	A	42	VAL	0	0.019	0.003	5.974	-0.556	-0.556	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.045	8.030	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.036	6.562	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.038	0.040	7.460	-0.201	-0.201	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.022	-0.032	4.508	-0.054	0.076	0.000	-0.028	-0.102	0.000
47	A	47	GLU	-1	-0.883	-0.959	5.429	-1.240	-1.240	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.789	-0.890	8.058	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.006	2.682	-3.307	-2.505	6.274	-1.538	-5.539	0.010
50	A	50	LEU	0	0.012	0.023	5.057	-0.529	-0.390	0.000	-0.003	-0.135	0.000
51	A	51	ASN	0	-0.097	-0.044	7.183	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.058	6.052	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.014	9.245	0.080	0.080	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.036	5.035	-0.118	0.046	0.000	-0.018	-0.147	0.000
55	A	55	GLU	-1	-0.888	-0.949	11.713	0.379	0.379	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.912	-0.953	15.411	0.096	0.096	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.051	10.556	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.009	14.185	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.021	0.036	15.718	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.937	17.604	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.887	0.965	13.690	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.015	18.213	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.051	0.013	19.531	0.033	0.033	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.058	20.426	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.053	-0.023	17.266	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.006	13.220	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.022	16.374	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.036	16.351	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.001	18.059	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.035	18.966	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.013	21.271	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.024	-0.028	21.852	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.001	24.309	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.039	-0.010	20.620	0.026	0.026	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.025	0.012	20.701	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.927	0.973	22.647	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.011	19.230	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.049	22.465	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.010	22.591	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	0.013	17.454	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	-0.004	17.964	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.031	0.039	12.575	0.124	0.124	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.012	0.011	14.487	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.027	12.939	0.056	0.056	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.040	-0.014	7.701	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.012	8.636	0.352	0.352	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.015	11.258	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.918	0.970	13.425	-0.493	-0.493	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.011	14.575	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.950	0.987	18.286	-0.245	-0.245	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.005	20.874	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.911	-0.954	23.537	0.189	0.189	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.025	26.095	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.002	25.620	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.007	22.621	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.022	25.740	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.947	25.696	-0.269	-0.269	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.019	-0.016	24.835	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	0.002	24.332	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.938	0.961	26.809	-0.221	-0.221	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.025	-0.016	22.656	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.970	24.125	-0.332	-0.332	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.015	19.402	0.038	0.038	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.018	20.269	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.886	14.423	-0.700	-0.700	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.016	17.679	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.007	19.591	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.003	18.979	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.007	20.215	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.061	-0.033	21.824	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.053	20.584	0.047	0.047	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	-0.004	14.945	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.009	19.582	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.011	13.349	0.056	0.056	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.019	16.655	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.054	12.953	0.098	0.098	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.000	12.561	-0.185	-0.185	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.012	-0.035	8.552	0.222	0.222	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	-0.005	11.909	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.015	13.836	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.036	15.648	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.026	-0.012	15.898	0.056	0.056	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.022	14.814	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.000	17.030	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.008	17.534	0.081	0.081	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	-0.003	12.515	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	0.010	18.834	0.078	0.078	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.005	15.452	0.048	0.048	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	-0.002	17.650	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.034	14.185	0.073	0.073	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.736	0.833	14.820	-0.435	-0.435	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.007	16.960	0.049	0.049	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.025	13.743	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.029	13.808	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.018	9.869	0.176	0.176	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	-0.007	10.833	-0.132	-0.132	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.953	10.919	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.010	11.307	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.050	-0.034	11.741	-0.152	-0.152	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.027	0.003	7.420	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.044	7.083	0.141	0.141	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.076	0.019	3.193	-0.135	0.683	0.091	-0.232	-0.677	-0.002
143	A	143	GLY	0	0.017	0.012	5.021	-0.187	-0.161	0.000	-0.002	-0.024	0.000
144	A	144	SER	0	0.025	0.010	6.663	0.099	0.099	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.033	0.001	3.921	-1.166	-0.537	0.053	-0.130	-0.552	-0.001
146	A	146	GLY	0	0.042	0.003	6.689	-0.452	-0.452	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.038	-0.032	9.440	-0.269	-0.269	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.024	-0.016	11.364	0.216	0.216	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.031	14.079	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.032	16.442	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.006	20.006	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.017	23.670	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.954	26.720	0.248	0.248	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.057	0.031	30.071	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.907	-0.968	30.834	0.246	0.246	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.092	-0.037	28.086	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.000	22.084	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.004	23.310	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.038	0.005	17.761	0.021	0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.011	17.459	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.053	0.010	9.070	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.057	9.211	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.054	0.032	5.327	-0.561	-0.561	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.029	-0.007	3.937	-0.487	0.026	0.043	-0.108	-0.448	0.001
165	A	165	MET	0	0.027	0.015	2.403	-8.179	-4.454	8.093	-3.755	-8.062	0.009
166	A	166	GLU	-1	-0.887	-0.936	1.980	-9.529	-9.593	6.836	-2.771	-4.002	0.033
167	A	167	LEU	0	0.001	0.006	1.666	-12.931	-22.759	19.271	-6.050	-3.394	-0.062
168	A	168	PRO	0	0.019	-0.006	4.365	0.459	0.590	0.000	-0.007	-0.124	0.000
169	A	169	THR	0	-0.044	-0.021	6.107	0.383	0.383	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.021	6.833	0.230	0.230	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.001	7.552	0.301	0.301	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.008	6.147	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.022	6.416	-0.838	-0.838	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.007	7.028	1.430	1.430	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.041	-0.019	8.256	-0.316	-0.316	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.756	-0.861	10.781	0.824	0.824	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.026	13.127	0.140	0.140	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.989	-0.979	15.465	0.480	0.480	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	-0.006	11.548	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.007	-0.006	11.178	0.139	0.139	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	-0.009	4.718	-0.276	-0.058	0.002	-0.034	-0.187	0.000
182	A	182	TYR	0	-0.068	-0.030	10.782	-0.367	-0.367	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.009	11.628	0.122	0.122	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	0.000	11.483	0.086	0.086	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	-0.002	7.002	-0.143	-0.143	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.016	5.437	0.218	0.218	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.663	-0.789	2.996	0.403	1.559	0.974	-0.713	-1.417	0.001
188	A	188	ARG	1	0.880	0.920	2.643	0.384	1.168	0.944	0.157	-1.885	-0.006
189	A	189	GLN	0	-0.012	-0.007	2.716	-5.327	-2.580	0.937	-1.131	-2.553	-0.012
190	A	190	THR	0	-0.015	-0.020	3.570	0.822	1.044	0.021	0.024	-0.266	0.000
191	A	191	ALA	0	-0.015	-0.009	6.334	-0.464	-0.464	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.030	0.013	4.096	0.974	1.124	0.000	-0.007	-0.143	0.000
193	A	193	ALA	0	-0.001	0.009	8.139	-0.172	-0.172	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.013	10.595	0.144	0.144	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.001	11.990	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.012	15.431	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.907	16.015	0.298	0.298	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.060	-0.079	17.812	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.008	0.003	20.818	0.035	0.035	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.004	20.492	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.039	24.497	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.006	0.002	27.656	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.017	23.974	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.027	26.848	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.008	28.999	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	30.348	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.017	29.295	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.000	31.378	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.031	-0.050	34.404	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.018	33.325	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	0.012	34.684	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.000	36.266	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.034	37.648	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.053	36.600	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.033	-0.007	39.509	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.818	-0.900	36.627	0.092	0.092	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.929	0.950	39.046	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.058	-0.031	35.980	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.010	37.188	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.014	0.027	39.874	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.011	41.189	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.945	44.168	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.011	42.999	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.022	43.484	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.047	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.040	41.345	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.090	0.040	36.039	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.016	37.095	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.847	-0.892	37.783	0.042	0.042	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.008	32.172	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	-0.001	33.402	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	0.003	33.085	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.005	33.648	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.004	30.098	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.008	29.081	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.962	28.794	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.026	28.436	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	0.002	23.431	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.015	-0.033	24.345	0.024	0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.877	23.167	0.173	0.173	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.018	26.487	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	0.000	29.663	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.020	0.000	31.255	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.015	33.950	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.902	33.090	0.164	0.164	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.045	-0.026	28.405	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.009	33.173	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.920	36.774	0.126	0.126	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.023	31.120	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.018	32.915	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.023	36.154	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.014	37.704	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.017	34.331	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.020	0.009	38.898	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.023	41.265	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.021	39.560	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.038	40.335	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.020	43.485	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.006	41.620	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.085	0.051	41.933	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.032	0.004	37.016	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.009	38.821	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.751	-0.843	40.583	0.066	0.066	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.002	0.025	36.530	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.046	-0.027	36.162	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.017	36.984	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.003	38.539	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.015	0.010	31.072	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.917	0.956	34.488	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.915	-0.968	36.278	0.032	0.032	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.040	-0.006	33.781	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.005	30.028	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.017	33.073	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.032	-0.017	35.987	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.017	33.378	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.017	32.131	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.027	35.216	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.001	35.216	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.968	36.205	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.016	33.109	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	-0.005	32.844	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.023	32.043	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.005	31.441	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.017	27.135	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.009	-0.027	29.062	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.012	23.765	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.012	27.689	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.755	-0.803	24.476	0.221	0.221	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.827	22.093	0.256	0.256	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.825	-0.915	18.361	0.496	0.496	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.014	23.110	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.019	25.301	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.006	27.768	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.014	29.626	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.730	-0.805	26.037	0.330	0.330	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.019	-0.006	29.617	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.001	0.000	32.506	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.943	0.966	28.055	-0.299	-0.299	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.021	0.006	29.372	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.046	33.207	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.066	-0.014	36.489	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.010	35.977	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.042	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.940	-0.961	33.532	0.233	0.233	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.045	-0.091	23.056	0.004	0.004	0.000	0.000	0.000	0.000
306	A	518	HOH	0	-0.016	-0.036	27.911	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	519	HOH	0	-0.010	-0.038	15.275	0.024	0.024	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.026	-0.034	45.779	0.002	0.002	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.053	-0.055	44.146	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	540	HOH	0	0.003	0.027	12.234	0.004	0.004	0.000	0.000	0.000	0.000
311	A	541	HOH	0	0.006	0.014	10.005	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	550	HOH	0	-0.047	-0.054	18.920	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.030	-0.033	25.425	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	559	HOH	0	-0.006	-0.020	21.164	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	561	HOH	0	-0.007	-0.022	15.529	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	563	HOH	0	-0.062	-0.051	38.555	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	564	HOH	0	0.008	-0.003	24.460	0.005	0.005	0.000	0.000	0.000	0.000
318	A	573	HOH	0	-0.016	-0.024	44.982	0.000	0.000	0.000	0.000	0.000	0.000
319	A	574	HOH	0	-0.040	-0.031	29.365	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.054	-0.052	10.245	-0.060	-0.060	0.000	0.000	0.000	0.000
321	A	580	HOH	0	-0.015	-0.021	10.763	0.169	0.169	0.000	0.000	0.000	0.000
322	A	582	HOH	0	-0.046	-0.038	30.696	0.001	0.001	0.000	0.000	0.000	0.000
323	A	583	HOH	0	0.017	0.021	26.848	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	584	HOH	0	0.049	0.041	26.344	0.002	0.002	0.000	0.000	0.000	0.000
325	A	586	HOH	0	-0.037	-0.028	43.930	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	588	HOH	0	-0.001	0.006	22.393	0.014	0.014	0.000	0.000	0.000	0.000
327	A	590	HOH	0	-0.007	0.009	27.984	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	592	HOH	0	-0.052	-0.037	24.923	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	599	HOH	0	-0.034	-0.026	24.407	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	604	HOH	0	-0.057	-0.053	28.334	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	609	HOH	0	-0.013	-0.033	27.120	0.010	0.010	0.000	0.000	0.000	0.000
332	A	610	HOH	0	-0.036	-0.047	5.288	-0.097	-0.034	0.001	-0.018	-0.046	0.000
333	A	611	HOH	0	-0.014	-0.020	24.469	0.003	0.003	0.000	0.000	0.000	0.000
334	A	613	HOH	0	-0.012	-0.026	25.568	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	627	HOH	0	0.037	0.028	17.693	0.028	0.028	0.000	0.000	0.000	0.000
336	A	629	HOH	0	-0.024	-0.023	15.911	0.037	0.037	0.000	0.000	0.000	0.000
337	A	635	HOH	0	-0.003	-0.006	28.839	0.005	0.005	0.000	0.000	0.000	0.000
338	A	644	HOH	0	-0.048	-0.045	17.828	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	649	HOH	0	0.006	0.016	26.158	0.007	0.007	0.000	0.000	0.000	0.000
340	A	650	HOH	0	0.006	0.001	10.605	0.076	0.076	0.000	0.000	0.000	0.000
341	A	655	HOH	0	-0.004	-0.009	7.554	-0.146	-0.146	0.000	0.000	0.000	0.000
342	A	657	HOH	0	0.034	0.022	23.105	0.000	0.000	0.000	0.000	0.000	0.000
343	A	659	HOH	0	-0.034	-0.021	21.920	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	660	HOH	0	0.034	0.027	22.583	0.015	0.015	0.000	0.000	0.000	0.000
345	A	664	HOH	0	-0.019	-0.013	25.333	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	674	HOH	0	0.034	0.027	26.905	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	688	HOH	0	-0.007	-0.001	21.925	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	690	HOH	0	-0.011	-0.007	6.245	-0.223	-0.223	0.000	0.000	0.000	0.000
349	A	692	HOH	0	0.024	0.016	41.153	0.000	0.000	0.000	0.000	0.000	0.000
350	A	695	HOH	0	0.036	0.026	9.193	0.056	0.056	0.000	0.000	0.000	0.000
351	A	702	HOH	0	0.004	0.001	27.823	0.005	0.005	0.000	0.000	0.000	0.000
352	A	704	HOH	0	0.070	0.054	23.219	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	710	HOH	0	-0.019	-0.011	19.138	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	725	HOH	0	0.017	0.008	27.545	0.005	0.005	0.000	0.000	0.000	0.000
355	A	726	HOH	0	-0.003	-0.003	40.211	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	727	HOH	0	0.004	0.002	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	793	HOH	0	-0.045	-0.060	25.243	0.004	0.004	0.000	0.000	0.000	0.000
358	A	799	HOH	0	0.004	-0.009	24.529	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	814	HOH	0	0.019	0.007	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #360(A:404:T54 )