FMO DATABASE

FMODB ID: 9MM52

Calculation Name: 6W63-AB-Docking457-pose1

Preferred Name:
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Target Type:
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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:
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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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4395774.599364
FMO2-HF: Nuclear repulsion	4272061.920251
FMO2-HF: Total energy	-123712.679113
FMO2-MP2: Total energy	-124060.828821

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.
-183.7389	-150.4160	105.1324	-34.9536	-103.5017	0.1194

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.
-90.253	-81.403	33.922	-11.119	-31.654	-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 : 0.575 / q_NPA : 0.731

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].
49	A	49	MET	0	-0.039	-0.021	4.670	-4.419	-4.095	0.003	-0.060	-0.267	0.000
165	A	165	MET	0	-0.021	0.009	1.849	-15.408	-17.398	13.043	-5.411	-5.642	-0.019
166	A	166	GLU	-1	-0.838	-0.916	2.561	-29.758	-28.358	0.162	-0.415	-1.147	-0.003
167	A	167	LEU	0	-0.006	-0.008	2.390	-22.830	-18.166	4.076	-3.222	-5.518	-0.040
168	A	168	PRO	0	0.039	0.006	2.405	2.175	3.355	0.921	-0.163	-1.938	0.000
169	A	169	THR	0	-0.045	-0.028	4.967	1.874	1.920	-0.002	-0.011	-0.034	0.000
187	A	187	ASP	-1	-0.729	-0.834	3.618	-41.508	-40.735	0.008	-0.230	-0.550	-0.001
188	A	188	ARG	1	0.969	0.976	3.211	32.966	33.653	0.017	-0.192	-0.513	0.000
189	A	189	GLN	0	-0.043	-0.030	2.191	-12.425	-8.816	6.498	-3.494	-6.613	-0.021
190	A	190	THR	0	0.040	0.004	1.980	8.619	7.734	2.000	0.923	-2.038	-0.008
191	A	191	ALA	0	0.000	0.004	2.467	-6.451	-5.520	2.037	-0.978	-1.989	-0.014
192	A	192	GLN	0	0.019	0.007	2.285	4.645	6.010	2.172	-0.931	-2.605	-0.011
193	A	193	ALA	0	-0.003	-0.003	4.508	-3.694	-3.479	-0.002	-0.013	-0.201	0.000
309	B	201	1UN	0	-0.208	-0.224	2.497	10.110	6.641	2.989	3.078	-2.599	-0.028
1	A	1	SER	1	0.837	0.911	39.838	7.905	7.905	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.030	36.870	-0.026	-0.026	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	0.000	30.014	0.036	0.036	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.966	29.565	10.028	10.028	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.932	0.975	22.476	13.276	13.276	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	26.561	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.004	0.000	23.590	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.013	24.635	0.528	0.528	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	25.846	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.029	23.755	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.023	25.226	-0.238	-0.238	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.928	0.954	27.216	10.140	10.140	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.023	20.490	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.901	22.740	-12.713	-12.713	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.024	23.991	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.017	22.463	0.372	0.372	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	-0.001	16.483	-0.473	-0.473	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	18.443	0.698	0.698	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.004	16.234	-0.663	-0.663	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.017	14.179	1.023	1.023	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.015	13.734	-1.779	-1.779	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.014	0.009	12.754	1.247	1.247	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	0.001	12.900	-1.180	-1.180	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.007	11.209	0.952	0.952	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.012	0.017	7.759	-0.154	-0.154	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	-0.002	10.558	1.687	1.687	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.023	8.301	-2.525	-2.525	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.010	11.397	3.613	3.613	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	-0.008	13.465	-1.337	-1.337	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.007	16.170	0.642	0.642	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.020	18.867	0.059	0.059	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.001	22.111	0.346	0.346	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.902	24.722	-11.192	-11.192	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.888	-0.919	27.004	-11.184	-11.184	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.002	21.349	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.001	17.891	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.008	16.839	-0.346	-0.346	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.003	12.764	0.321	0.321	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.030	8.304	0.870	0.870	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.892	9.361	26.821	26.821	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.036	5.296	3.032	3.032	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	0.009	7.294	-0.532	-0.532	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.059	-0.036	9.293	1.866	1.866	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.018	6.592	2.088	2.088	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.028	-0.033	8.749	0.670	0.670	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.048	7.918	-2.532	-2.532	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.889	-0.925	8.967	-22.042	-22.042	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.860	-0.908	9.243	-22.782	-22.782	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.024	0.020	5.602	-3.935	-3.935	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.079	-0.050	7.382	-0.670	-0.670	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.046	7.627	2.587	2.587	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.021	0.007	10.532	0.300	0.300	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.014	6.874	1.090	1.090	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.949	13.663	-18.430	-18.430	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.858	-0.901	17.191	-15.279	-15.279	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	-0.001	11.455	0.675	0.675	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.047	-0.034	15.648	0.580	0.580	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.006	17.034	0.804	0.804	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.814	0.890	16.912	16.749	16.749	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.960	14.342	18.869	18.869	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.024	19.650	0.589	0.589	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.004	21.060	-0.932	-0.932	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.014	0.010	21.911	-0.441	-0.441	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	0.014	18.394	0.126	0.126	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.004	14.875	-0.883	-0.883	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.011	18.071	0.843	0.843	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.004	18.298	-0.880	-0.880	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.017	-0.008	19.988	0.420	0.420	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.040	21.143	-0.658	-0.658	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.007	23.185	0.640	0.640	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.050	-0.039	23.789	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.012	26.307	0.233	0.233	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.004	24.198	-0.251	-0.251	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.006	23.193	0.452	0.452	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.971	24.135	9.965	9.965	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.011	20.802	0.122	0.122	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.039	24.177	0.290	0.290	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.002	24.514	0.405	0.405	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.873	0.925	19.433	13.926	13.926	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.039	-0.004	20.048	0.449	0.449	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.026	14.671	-1.401	-1.401	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.021	16.728	1.147	1.147	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.005	14.219	-0.594	-0.594	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.023	9.252	0.196	0.196	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	-0.001	10.960	-2.162	-2.162	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.014	13.464	1.084	1.084	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.947	15.634	14.573	14.573	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.016	16.762	0.529	0.529	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.884	0.948	20.604	11.253	11.253	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.022	23.048	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.953	25.756	-10.301	-10.301	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.002	28.243	0.513	0.513	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.011	27.954	-0.446	-0.446	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.016	25.399	0.706	0.706	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.003	28.592	0.155	0.155	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.939	28.670	10.846	10.846	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.017	26.999	-0.466	-0.466	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	-0.003	26.508	0.424	0.424	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.934	28.807	9.179	9.179	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.030	24.314	-0.365	-0.365	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.940	0.966	25.647	11.638	11.638	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.011	21.006	-0.461	-0.461	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.022	-0.019	21.471	0.582	0.582	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.887	14.725	17.481	17.481	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.018	17.593	0.764	0.764	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.014	-0.005	19.597	-0.385	-0.385	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.033	-0.002	17.840	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.021	19.655	0.717	0.717	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.016	21.428	0.677	0.677	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.034	20.445	-0.789	-0.789	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.003	14.889	0.175	0.175	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.008	20.228	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.009	0.000	14.752	-0.397	-0.397	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.014	18.009	0.692	0.692	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.002	0.005	14.941	-0.879	-0.879	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.023	0.006	14.866	1.672	1.672	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	0.007	11.674	-2.316	-2.316	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.004	14.356	0.592	0.592	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.024	16.061	0.983	0.983	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.024	18.049	1.149	1.149	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.025	18.784	-0.865	-0.865	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.011	17.970	0.099	0.099	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.003	19.470	0.658	0.658	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.007	19.434	-0.698	-0.698	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	0.003	13.890	0.402	0.402	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.065	0.041	19.965	-0.614	-0.614	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.000	16.446	-0.670	-0.670	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.014	17.697	0.841	0.841	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.061	0.004	13.887	-1.492	-1.492	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.708	0.803	14.507	16.756	16.756	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.047	0.027	16.340	-0.578	-0.578	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.006	12.489	-0.405	-0.405	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.035	-0.035	12.240	-1.333	-1.333	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.046	-0.025	8.925	-1.670	-1.670	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	0.003	10.776	2.038	2.038	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.971	11.328	15.019	15.019	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.050	0.030	12.183	1.514	1.514	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.012	12.986	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.045	-0.034	9.179	1.113	1.113	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.042	9.577	-1.366	-1.366	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.055	0.001	5.873	-5.690	-5.690	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.053	0.026	7.465	3.106	3.106	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.030	-0.019	8.998	1.253	1.253	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.088	-0.031	5.604	1.214	1.214	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.069	0.019	9.005	2.066	2.066	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.027	0.000	11.911	2.543	2.543	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.004	13.059	-1.172	-1.172	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.028	15.681	0.414	0.414	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.029	17.492	0.245	0.245	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.010	-0.006	21.076	0.295	0.295	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.018	24.470	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.880	-0.930	27.769	-10.833	-10.833	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.006	-0.015	30.792	0.126	0.126	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.792	-0.895	33.022	-9.302	-9.302	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.026	28.391	-0.176	-0.176	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.005	23.742	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.003	24.419	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.000	19.337	-0.395	-0.395	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.007	18.002	0.377	0.377	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.014	9.766	-0.645	-0.645	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.037	11.168	0.716	0.716	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.008	-0.001	6.996	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.002	5.402	-2.389	-2.389	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.024	6.848	2.810	2.810	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.001	7.734	1.852	1.852	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.042	6.799	-3.574	-3.574	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.015	5.477	3.237	3.237	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.002	6.967	-3.790	-3.790	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	0.011	9.089	0.687	0.687	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.845	11.998	-17.617	-17.617	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.016	14.772	-1.047	-1.047	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.951	17.001	-13.866	-13.866	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	-0.001	13.359	0.032	0.032	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.005	-0.003	12.599	-1.595	-1.595	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.013	5.951	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.046	-0.016	11.141	2.631	2.631	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.011	10.502	-1.690	-1.690	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.028	9.432	-0.110	-0.110	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	-0.007	5.101	-0.740	-0.740	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.005	-0.010	5.190	2.449	2.449	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.009	7.275	0.978	0.978	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.015	9.653	0.912	0.912	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.009	-0.014	13.302	-0.812	-0.812	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.889	15.052	-16.622	-16.622	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.010	16.632	0.725	0.725	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.008	20.133	-0.442	-0.442	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.009	20.254	0.385	0.385	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.022	24.084	0.221	0.221	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.007	27.139	0.316	0.316	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.008	23.966	0.644	0.644	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.013	26.684	0.250	0.250	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.015	29.023	0.321	0.321	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	30.385	0.322	0.322	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	-0.006	29.653	0.279	0.279	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.006	31.765	0.228	0.228	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.025	34.665	0.216	0.216	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.018	0.013	33.772	0.228	0.228	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.011	35.423	0.188	0.188	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	0.001	37.013	0.234	0.234	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.008	37.880	0.218	0.218	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.029	37.002	0.269	0.269	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.026	-0.001	40.228	0.087	0.087	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.907	-0.958	37.829	-8.048	-8.048	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.970	39.870	6.812	6.812	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.031	36.886	0.203	0.203	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.008	37.790	0.099	0.099	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.003	40.288	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.035	-0.028	41.330	0.232	0.232	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.937	0.961	44.189	6.386	6.386	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.062	-0.028	43.951	0.183	0.183	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.014	43.591	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.074	-0.049	38.989	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.015	41.536	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.027	35.178	-0.102	-0.102	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.003	36.670	-0.350	-0.350	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.893	36.995	-7.465	-7.465	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.056	-0.028	32.133	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.008	32.339	-0.387	-0.387	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.004	32.292	-0.252	-0.252	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.011	33.312	-0.111	-0.111	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.042	0.019	29.964	-0.222	-0.222	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.015	28.331	-0.277	-0.277	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.951	27.810	8.539	8.539	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.014	27.838	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.052	-0.031	20.364	-0.213	-0.213	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.001	23.717	-0.414	-0.414	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.886	-0.936	22.502	-12.671	-12.671	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.012	25.732	0.380	0.380	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	0.009	28.673	-0.209	-0.209	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.017	29.951	0.360	0.360	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.026	32.740	0.051	0.051	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.918	32.039	-9.079	-9.079	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.006	27.413	0.260	0.260	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.015	32.529	0.040	0.040	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.905	36.106	-7.939	-7.939	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.017	30.809	0.067	0.067	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.068	-0.033	32.882	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.017	35.912	0.178	0.178	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.022	37.113	0.197	0.197	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.014	34.157	0.119	0.119	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.028	38.785	0.203	0.203	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.011	41.222	0.184	0.184	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.016	40.406	0.021	0.021	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.047	40.655	0.133	0.133	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.020	43.707	0.136	0.136	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.006	41.478	0.102	0.102	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.068	41.972	-0.198	-0.198	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.025	36.724	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.006	38.694	-0.134	-0.134	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.890	40.395	-6.977	-6.977	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.003	36.522	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.032	36.174	-0.246	-0.246	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.005	37.105	-0.110	-0.110	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.014	38.789	0.031	0.031	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.011	0.005	31.134	-0.078	-0.078	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.915	0.955	34.597	7.616	7.616	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.920	36.108	-7.362	-7.362	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.010	34.006	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.023	29.789	-0.159	-0.159	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.036	33.026	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.006	35.748	0.040	0.040	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.023	33.770	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.016	31.269	0.255	0.255	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.047	-0.028	35.996	0.155	0.155	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.005	36.343	0.197	0.197	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.973	37.346	7.504	7.504	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	0.001	34.208	-0.177	-0.177	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	-0.008	33.538	0.257	0.257	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.038	-0.017	33.040	-0.277	-0.277	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.008	32.825	-0.247	-0.247	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.015	28.185	-0.218	-0.218	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.005	30.120	0.326	0.326	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.022	-0.014	24.723	0.036	0.036	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.006	28.063	0.151	0.151	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.876	-0.932	25.306	-12.810	-12.810	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.845	22.089	-13.350	-13.350	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.864	-0.935	18.868	-16.109	-16.109	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.055	-0.031	23.376	-0.085	-0.085	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.002	25.148	0.380	0.380	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	27.646	0.219	0.219	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.015	29.465	0.292	0.292	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.757	-0.828	26.432	-11.763	-11.763	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.000	29.770	0.175	0.175	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.019	32.584	0.246	0.246	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.973	26.987	11.333	11.333	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.016	30.215	0.269	0.269	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.093	-0.046	33.889	0.169	0.169	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.050	36.908	0.262	0.262	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.003	36.963	0.180	0.180	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.012	34.536	0.083	0.083	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.001	34.690	-0.172	-0.172	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.983	-0.990	31.531	-9.397	-9.397	0.000	0.000	0.000	0.000

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