FMO DATABASE

FMODB ID: 3772L

Calculation Name: 6W63-AB-Docking457-pose3

Preferred Name:

Target Type:

Ligand Name: n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide

ligand 3-letter code: X77

PDB ID: 6W63

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: Docking

Registration Date: 2024-01-29

Reference: Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-2265

DOI: 10.1021/acs.jpcb.3c05564

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll(Heavy atoms were optimized with constraints.)
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	309
LigandResidueName	1UN
LigandFragmentNumber	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4392897.62621
FMO2-HF: Nuclear repulsion	4269184.85921
FMO2-HF: Total energy	-123712.766999
FMO2-MP2: Total energy	-124060.887847

3D Structure

Snapshot

Ligand structure

1UN

Ligand Interaction

Ligand binding energy (frag 306-309 : frag 1-305)

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.
-192.4812	-139.4710	63.1680	-33.1103	-83.0679	0.1815

Interactive mode: IFIE and PIEDA for fragment #306(B:201:1UN)

Summations of interaction energy for fragment #306(B:201:1UN)

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.
-95.782	-92.017	27.971	-4.308	-27.429	-0.145

Interaction energy analysis for fragmet #306(B:201:1UN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.638 / q_NPA : 0.824

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].
165	A	165	MET	0	0.000	0.021	2.603	-6.497	-5.587	0.396	-0.396	-0.910	-0.001
166	A	166	GLU	-1	-0.840	-0.910	2.822	-34.544	-33.548	0.073	-0.439	-0.629	-0.001
167	A	167	LEU	0	0.000	-0.007	2.249	-28.764	-23.567	4.214	-4.080	-5.331	-0.054
168	A	168	PRO	0	0.040	0.005	2.149	0.410	1.418	3.645	-0.826	-3.827	0.001
169	A	169	THR	0	-0.049	-0.029	4.069	2.309	2.461	0.003	-0.073	-0.081	0.000
187	A	187	ASP	-1	-0.741	-0.841	5.063	-34.421	-34.279	-0.002	-0.006	-0.134	0.000
188	A	188	ARG	1	0.950	0.967	4.560	30.482	30.646	-0.002	-0.027	-0.136	0.000
189	A	189	GLN	0	-0.026	-0.021	2.140	-7.494	-5.392	6.486	-2.694	-5.895	-0.005
190	A	190	THR	0	0.040	0.003	2.722	7.835	7.290	0.990	1.509	-1.954	-0.007
191	A	191	ALA	0	-0.006	0.000	2.583	-9.089	-7.024	1.540	-1.288	-2.318	-0.019
192	A	192	GLN	0	0.021	0.009	2.785	7.597	8.701	0.160	-0.315	-0.949	0.000
193	A	193	ALA	0	-0.007	-0.006	4.670	-4.168	-3.942	-0.002	-0.009	-0.215	0.000
309	B	201	1UN	0	-0.239	-0.231	2.172	0.391	-9.365	10.470	4.336	-5.050	-0.059
1	A	1	SER	1	0.837	0.912	39.893	7.892	7.892	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.030	36.809	-0.024	-0.024	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	0.000	30.198	0.048	0.048	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.966	29.343	10.072	10.072	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.932	0.975	22.408	13.363	13.363	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	26.570	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.005	0.000	23.561	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.013	24.860	0.509	0.509	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	25.739	-0.319	-0.319	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.030	23.485	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.023	25.126	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.928	0.954	27.377	9.840	9.840	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.023	20.785	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.901	22.882	-12.327	-12.327	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.024	23.912	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.017	22.963	0.366	0.366	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	-0.001	16.742	-0.385	-0.385	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	19.497	0.612	0.612	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.002	0.003	17.218	-0.580	-0.580	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.017	15.752	0.936	0.936	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.040	0.012	15.425	-1.560	-1.560	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.015	0.009	15.414	1.144	1.144	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.001	15.567	-1.052	-1.052	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.008	13.316	0.875	0.875	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.020	0.014	10.056	-0.547	-0.547	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.007	12.445	1.571	1.571	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.023	9.538	-2.297	-2.297	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.010	12.414	3.098	3.098	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	-0.008	14.276	-1.015	-1.015	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.007	17.013	0.493	0.493	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.019	19.698	0.082	0.082	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.001	23.236	0.282	0.282	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.902	25.846	-10.588	-10.588	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.888	-0.920	28.225	-10.569	-10.569	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	-0.002	22.936	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.001	19.287	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.018	0.008	18.457	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.004	14.378	0.179	0.179	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.028	10.070	0.716	0.716	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.894	11.099	23.419	23.419	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.022	-0.033	6.498	2.286	2.286	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	0.006	10.143	-0.733	-0.733	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.052	-0.034	11.847	1.295	1.295	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.015	9.037	1.704	1.704	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.018	-0.033	11.700	0.398	0.398	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.045	9.276	-2.102	-2.102	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.893	-0.927	10.191	-22.284	-22.284	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.863	-0.910	10.900	-21.298	-21.298	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.030	-0.013	5.465	-3.847	-3.847	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.021	0.022	5.452	-2.859	-2.859	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.083	-0.053	7.031	-0.514	-0.514	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.045	8.526	2.219	2.219	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.022	0.007	11.539	0.370	0.370	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.017	8.473	0.920	0.920	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.867	-0.949	15.142	-16.886	-16.886	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.858	-0.901	18.485	-14.459	-14.459	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.002	-0.001	13.601	0.597	0.597	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.048	-0.035	17.937	0.496	0.496	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.006	19.738	0.695	0.695	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.815	0.890	18.893	15.764	15.764	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.960	17.426	17.489	17.489	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.024	22.697	0.546	0.546	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.004	23.855	-0.815	-0.815	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.014	0.010	24.456	-0.393	-0.393	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	0.014	21.271	0.105	0.105	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.004	17.464	-0.795	-0.795	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.011	20.339	0.751	0.751	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.004	20.182	-0.782	-0.782	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.017	-0.008	21.367	0.359	0.359	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.040	22.158	-0.601	-0.601	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.007	23.830	0.580	0.580	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.051	-0.039	24.637	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.012	27.241	0.217	0.217	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.004	26.013	-0.238	-0.238	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.005	24.510	0.420	0.420	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.971	26.002	9.531	9.531	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.011	22.977	0.122	0.122	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.039	26.347	0.252	0.252	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.002	26.755	0.365	0.365	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.873	0.925	21.883	12.970	12.970	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.039	-0.004	22.256	0.386	0.386	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.026	16.474	-1.148	-1.148	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.020	18.688	0.967	0.967	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.005	16.035	-0.498	-0.498	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.021	11.114	0.111	0.111	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	-0.002	13.104	-1.638	-1.638	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.014	15.686	0.884	0.884	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.947	17.575	13.462	13.462	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.016	18.855	0.456	0.456	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.884	0.948	22.544	10.595	10.595	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.021	24.788	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.953	27.552	-9.822	-9.822	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.002	29.833	0.460	0.460	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.011	29.286	-0.400	-0.400	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.016	26.073	0.622	0.622	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.003	29.406	0.143	0.143	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.939	29.047	10.453	10.453	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.017	28.045	-0.432	-0.432	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	-0.003	27.192	0.387	0.387	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.934	29.840	8.870	8.870	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.030	25.816	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.940	0.966	26.959	11.142	11.142	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.011	22.544	-0.430	-0.430	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.022	-0.019	22.751	0.525	0.525	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.887	16.038	16.388	16.388	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.018	18.426	0.680	0.680	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.014	-0.005	20.644	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	-0.002	19.126	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.021	20.653	0.687	0.687	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.015	22.345	0.619	0.619	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.034	21.239	-0.761	-0.761	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.003	15.542	0.226	0.226	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.008	20.617	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.009	0.000	14.686	-0.284	-0.284	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.014	17.962	0.579	0.579	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.002	0.004	14.497	-0.747	-0.747	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.007	14.377	1.544	1.544	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.006	11.084	-2.260	-2.260	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.004	14.554	0.604	0.604	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.025	16.335	0.913	0.913	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.024	18.244	1.076	1.076	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.025	18.412	-0.858	-0.858	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.012	17.349	0.026	0.026	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.003	18.994	0.577	0.577	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.006	19.079	-0.617	-0.617	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	0.002	13.734	0.325	0.325	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.066	0.041	19.972	-0.512	-0.512	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.000	16.700	-0.738	-0.738	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.014	18.272	0.870	0.870	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.060	0.004	14.810	-1.484	-1.484	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.708	0.802	15.216	16.758	16.758	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.047	0.027	17.167	-0.483	-0.483	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.006	13.156	-0.261	-0.261	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.035	-0.035	13.273	-1.251	-1.251	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.046	-0.025	9.729	-1.521	-1.521	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	0.003	11.510	2.020	2.020	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.971	11.751	15.201	15.201	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.051	0.031	12.116	1.567	1.567	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.011	12.836	-0.289	-0.289	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.024	8.816	1.489	1.489	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.050	0.045	8.777	-2.091	-2.091	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.013	5.251	-6.158	-6.158	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.064	0.032	7.564	3.026	3.026	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.013	8.393	1.595	1.595	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.076	-0.033	6.058	1.254	1.254	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.012	9.016	1.749	1.749	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.027	-0.001	12.095	2.148	2.148	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.004	13.566	-0.951	-0.951	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.028	16.236	0.262	0.262	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.029	18.053	0.296	0.296	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.010	-0.006	21.767	0.202	0.202	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.018	25.146	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.880	-0.930	28.397	-10.499	-10.499	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.006	-0.015	31.603	0.137	0.137	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.792	-0.895	33.678	-8.990	-8.990	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.026	29.558	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.005	24.602	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.003	25.509	0.047	0.047	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.000	20.557	-0.392	-0.392	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.007	18.773	0.352	0.352	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.029	0.016	10.269	-0.544	-0.544	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.038	12.482	0.649	0.649	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.012	-0.001	6.985	0.257	0.257	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.003	0.002	7.262	-1.441	-1.441	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.024	6.317	3.347	3.347	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.001	7.665	2.398	2.398	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.042	6.845	-3.494	-3.494	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.015	6.501	3.122	3.122	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.003	7.694	-2.748	-2.748	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	0.011	10.106	0.522	0.522	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.846	13.330	-16.413	-16.413	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.016	16.385	-0.826	-0.826	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.951	18.676	-12.946	-12.946	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	-0.001	15.187	0.056	0.056	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.005	-0.003	14.434	-1.281	-1.281	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.013	7.778	0.035	0.035	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.016	12.641	2.225	2.225	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.011	11.986	-1.579	-1.579	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.028	10.545	0.083	0.083	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	-0.007	6.625	-0.820	-0.820	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.005	-0.010	6.127	2.408	2.408	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.009	7.262	1.326	1.326	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.015	10.274	0.788	0.788	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.010	-0.014	13.720	-0.894	-0.894	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.889	15.682	-16.665	-16.665	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.010	17.328	0.705	0.705	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.008	20.793	-0.442	-0.442	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.009	20.915	0.407	0.407	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.022	24.768	0.214	0.214	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.007	27.886	0.310	0.310	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.009	24.561	0.658	0.658	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.013	27.242	0.243	0.243	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.015	29.566	0.316	0.316	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	30.987	0.322	0.322	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	-0.006	30.037	0.277	0.277	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.006	32.175	0.221	0.221	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.025	35.125	0.215	0.215	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.018	0.013	34.056	0.229	0.229	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.011	35.535	0.184	0.184	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	0.001	37.080	0.232	0.232	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.008	38.406	0.218	0.218	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.029	37.080	0.269	0.269	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.026	-0.001	40.223	0.082	0.082	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.907	-0.958	37.596	-8.132	-8.132	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.970	39.974	6.844	6.844	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.031	36.936	0.205	0.205	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.008	38.060	0.097	0.097	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.003	40.669	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.035	-0.028	41.868	0.238	0.238	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.937	0.961	44.675	6.445	6.445	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.062	-0.028	44.538	0.186	0.186	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.014	44.248	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.074	-0.049	39.677	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.015	42.338	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.027	36.002	-0.110	-0.110	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.003	37.479	-0.350	-0.350	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.893	37.744	-7.494	-7.494	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.056	-0.028	32.803	-0.099	-0.099	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.008	33.145	-0.402	-0.402	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.004	32.952	-0.264	-0.264	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.011	33.735	-0.126	-0.126	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.042	0.019	30.663	-0.239	-0.239	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.016	28.764	-0.294	-0.294	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.951	28.167	8.650	8.650	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.014	28.108	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.052	-0.031	20.821	-0.202	-0.202	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.000	24.378	-0.405	-0.405	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.886	-0.936	23.359	-12.570	-12.570	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.012	26.531	0.375	0.375	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.009	29.524	-0.192	-0.192	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.016	30.989	0.356	0.356	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.026	33.732	0.038	0.038	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.918	33.204	-8.916	-8.916	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.006	28.367	0.246	0.246	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.015	33.388	0.036	0.036	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.905	36.902	-7.836	-7.836	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.017	31.767	0.068	0.068	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.068	-0.033	33.538	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.017	36.650	0.167	0.167	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.022	37.937	0.188	0.188	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.014	34.861	0.113	0.113	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.028	39.512	0.194	0.194	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.011	41.860	0.179	0.179	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.016	41.022	0.021	0.021	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.048	-0.048	41.185	0.126	0.126	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.020	44.305	0.129	0.129	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.006	42.078	0.099	0.099	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.068	42.602	-0.191	-0.191	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.025	37.426	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.006	39.392	-0.142	-0.142	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.890	41.110	-6.984	-6.984	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.003	37.102	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.032	36.815	-0.254	-0.254	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.005	37.727	-0.122	-0.122	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.014	39.319	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.011	0.005	31.732	-0.090	-0.090	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.915	0.955	35.121	7.651	7.651	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.920	36.633	-7.455	-7.455	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.010	34.413	-0.058	-0.058	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.023	30.303	-0.178	-0.178	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.036	33.466	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.006	36.097	0.028	0.028	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.023	34.085	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.016	31.434	0.270	0.270	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.047	-0.028	36.225	0.160	0.160	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	0.005	36.175	0.203	0.203	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.973	36.976	7.607	7.607	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	0.000	33.734	-0.189	-0.189	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	-0.008	33.563	0.270	0.270	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.038	-0.017	32.819	-0.281	-0.281	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.008	32.303	-0.249	-0.249	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.015	27.937	-0.248	-0.248	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.005	29.675	0.340	0.340	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.022	-0.014	24.681	0.023	0.023	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.006	28.379	0.172	0.172	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.876	-0.933	25.151	-12.964	-12.964	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.845	22.564	-13.414	-13.414	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.865	-0.935	19.234	-16.136	-16.136	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.055	-0.031	23.868	-0.059	-0.059	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.002	25.876	0.370	0.370	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	28.375	0.210	0.210	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.015	30.161	0.282	0.282	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.757	-0.828	27.067	-11.569	-11.569	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.000	30.371	0.164	0.164	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.019	33.166	0.239	0.239	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.973	27.315	11.128	11.128	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.015	30.403	0.251	0.251	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.093	-0.046	34.209	0.153	0.153	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.061	-0.050	37.331	0.261	0.261	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.003	37.239	0.180	0.180	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.012	34.906	0.088	0.088	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.001	34.807	-0.173	-0.173	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.983	-0.990	31.703	-9.152	-9.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:201:1UN)