FMO DATABASE

FMODB ID: R1ZZ8

Calculation Name: 7LTJ-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{h}-pyrimidine-2,4-dione

ligand 3-letter code: YD1

PDB ID: 7LTJ

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-04-26

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	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	343
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4529032.457643
FMO2-HF: Nuclear repulsion	4402291.425561
FMO2-HF: Total energy	-126741.032082
FMO2-MP2: Total energy	-127095.344003

3D Structure

Snapshot

Ligand structure

YD1

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.
-121.344	-104.399	86.466	-30.829	-72.584	-0.064

Interactive mode: IFIE and PIEDA for fragment #343(A:401:YD1 )

Summations of interaction energy for fragment #343(A:401:YD1 )

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.
-121.344	-104.399	86.466	-30.829	-72.584	0.064

Interaction energy analysis for fragmet #343(A:401:YD1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.054

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	-0.006	0.002	34.248	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.028	-0.016	31.077	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.008	25.277	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.904	0.940	22.987	-0.238	-0.238	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.857	0.928	17.822	-0.262	-0.262	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.010	0.036	20.217	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.031	17.551	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.010	19.219	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.000	19.919	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.007	18.007	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.030	19.821	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.820	0.878	22.272	-0.266	-0.266	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.017	16.090	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.864	-0.910	17.789	0.568	0.568	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.024	18.819	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.020	18.378	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.011	12.209	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.004	14.610	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.001	11.438	0.270	0.270	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.017	10.729	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.019	10.202	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.017	9.969	0.140	0.140	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.020	0.015	10.259	-0.292	-0.292	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.017	9.431	0.216	0.216	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.005	4.955	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.023	0.013	6.915	0.150	0.150	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.051	-0.011	4.343	0.207	0.439	0.000	-0.017	-0.216	0.000
28	A	28	ASN	0	-0.023	-0.016	7.144	-0.499	-0.499	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.005	9.583	-0.265	-0.265	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.001	12.348	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.020	15.362	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.001	18.657	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.801	-0.898	21.522	0.186	0.186	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.834	-0.892	23.645	0.146	0.146	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.002	18.590	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.007	14.459	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.003	0.002	14.546	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.004	-0.004	9.631	0.070	0.070	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.027	6.050	0.144	0.144	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.899	6.746	-1.685	-1.685	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.037	2.547	-5.615	-0.670	5.131	-2.028	-8.047	-0.003
42	A	42	VAL	0	0.016	0.009	4.210	-2.142	-1.785	0.001	-0.031	-0.327	0.000
43	A	43	ILE	0	-0.063	-0.032	6.683	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.029	2.945	-0.413	0.200	1.044	-0.360	-1.298	0.003
45	A	45	THR	0	0.013	-0.008	5.211	-1.142	-1.092	-0.001	-0.004	-0.046	0.000
46	A	46	SER	0	0.007	-0.033	5.389	-0.293	-0.293	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.984	-0.977	6.918	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.789	-0.875	5.921	-0.311	-0.311	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.007	-0.001	2.729	-1.475	-0.599	4.068	-0.894	-4.049	0.004
50	A	50	LEU	0	0.029	0.025	4.100	1.504	1.782	0.037	0.129	-0.444	-0.001
51	A	51	ASN	0	-0.070	-0.052	6.651	0.078	0.078	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.053	3.545	-0.955	-0.474	0.049	-0.094	-0.436	0.000
53	A	53	ASN	0	0.005	-0.006	6.657	0.095	0.095	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.032	3.463	-1.290	-0.512	0.328	-0.310	-0.796	-0.002
55	A	55	GLU	-1	-0.921	-0.953	9.435	0.165	0.165	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.900	12.755	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.033	7.549	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.009	11.500	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.018	13.277	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.826	0.907	14.029	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.839	0.948	10.330	0.353	0.353	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	-0.004	15.986	0.050	0.050	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.008	17.778	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.020	0.011	19.076	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.008	14.974	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.006	12.045	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.005	14.844	0.058	0.058	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.019	14.828	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.003	-0.003	16.086	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.049	0.030	16.870	0.073	0.073	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.006	-0.006	18.278	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.014	19.571	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.001	22.277	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.020	0.004	20.041	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.003	19.586	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.857	0.917	20.972	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.039	0.019	17.851	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.084	-0.053	21.299	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.005	21.715	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.014	16.422	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.001	17.153	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.028	11.366	0.051	0.051	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.017	14.379	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.013	12.989	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.002	7.778	0.137	0.137	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.006	9.085	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.022	11.325	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.869	0.931	13.088	-0.221	-0.221	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.008	13.985	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.916	17.863	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.010	19.881	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.835	-0.915	22.655	0.092	0.092	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.006	24.914	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.003	24.603	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.010	21.664	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	-0.003	24.889	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.882	0.940	23.766	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.019	24.060	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.020	-0.001	22.616	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.853	0.906	25.766	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.044	22.460	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.855	0.923	23.309	-0.247	-0.247	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.017	-0.002	19.360	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.003	20.255	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.830	0.901	14.772	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.016	15.740	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.001	19.530	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	-0.011	18.411	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	0.020	18.778	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.002	0.009	19.531	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.032	17.348	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.002	11.606	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.019	15.282	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.009	8.777	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.008	12.204	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.035	8.580	0.109	0.109	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.011	9.044	-0.405	-0.405	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.022	-0.004	5.792	0.708	0.708	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.001	8.604	-0.233	-0.233	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.014	10.599	-0.278	-0.278	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.027	12.296	-0.204	-0.204	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.013	-0.029	12.802	0.220	0.220	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.022	-0.003	11.772	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.005	-0.007	13.186	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.006	13.054	0.112	0.112	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.011	7.394	-0.152	-0.152	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.006	0.003	14.021	0.087	0.087	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.010	11.961	0.050	0.050	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.008	14.114	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.027	12.722	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.813	13.518	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.021	0.019	15.972	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.003	0.020	14.514	0.057	0.057	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.025	0.003	14.857	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.002	0.000	10.125	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	0.000	7.849	0.031	0.031	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.942	8.614	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.016	6.914	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.016	6.413	-0.639	-0.639	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.033	-0.017	2.645	-1.157	0.029	2.301	-0.996	-2.491	0.010
141	A	141	LEU	0	0.069	0.047	2.667	-8.689	-5.582	1.714	-1.478	-3.343	0.001
142	A	142	ASN	0	0.011	-0.001	2.239	-6.146	-1.703	6.111	-3.785	-6.769	0.017
143	A	143	GLY	0	0.007	0.009	1.927	-4.625	-9.371	7.137	0.663	-3.054	0.024
144	A	144	SER	0	0.019	0.011	3.264	-5.717	-3.237	0.392	-0.772	-2.101	0.002
145	A	145	CYS	0	-0.034	0.001	2.549	-9.209	-8.546	7.321	-2.469	-5.517	0.007
146	A	146	GLY	0	0.042	0.003	4.759	0.315	0.450	-0.001	-0.019	-0.115	0.000
147	A	147	SER	0	-0.063	-0.025	7.158	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.015	-0.005	8.935	-0.132	-0.132	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.041	-0.024	11.727	0.109	0.109	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.029	13.365	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.023	-0.001	17.139	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.010	0.008	20.398	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.780	-0.867	23.648	0.238	0.238	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.011	-0.011	26.957	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.715	-0.854	28.963	0.205	0.205	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.096	-0.035	25.538	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.006	20.358	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.039	21.749	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.011	-0.010	16.501	0.034	0.034	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.004	15.342	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.014	6.602	-0.322	-0.322	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.032	9.434	0.035	0.035	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.019	-0.012	1.787	-11.870	-16.202	12.237	-4.199	-3.705	0.041
164	A	164	HIS	0	-0.010	0.001	4.687	-0.556	-0.134	0.000	-0.038	-0.384	0.000
165	A	165	MET	0	-0.010	-0.006	2.409	-10.215	-6.450	1.966	-1.704	-4.026	-0.015
166	A	166	GLU	-1	-0.815	-0.883	1.856	-22.495	-20.503	10.129	-5.235	-6.887	-0.048
167	A	167	LEU	0	0.004	0.008	4.299	-2.362	-2.030	0.005	-0.087	-0.249	0.000
168	A	168	PRO	0	0.034	0.002	7.324	-0.174	-0.174	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.030	9.626	0.137	0.137	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.024	6.219	0.391	0.391	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.051	-0.008	6.683	0.361	0.361	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.030	2.683	-0.235	1.396	0.821	-0.769	-1.684	0.008
173	A	173	ALA	0	0.035	0.016	6.002	-0.280	-0.280	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.003	7.131	-0.313	-0.313	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.006	8.809	0.036	0.036	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.748	-0.848	11.441	0.348	0.348	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.018	-0.002	13.857	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.920	-0.922	16.079	0.213	0.213	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.010	12.005	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.018	11.535	0.090	0.090	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.007	5.222	-0.096	-0.004	-0.001	-0.004	-0.087	0.000
182	A	182	TYR	0	-0.065	-0.008	11.174	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.011	12.141	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.028	12.808	0.055	0.055	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	-0.003	7.616	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.012	6.755	0.111	0.111	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.726	-0.790	2.848	1.598	1.594	1.837	-0.398	-1.434	0.002
188	A	188	ARG	1	0.887	0.936	3.004	0.686	-0.013	2.990	0.631	-2.922	-0.005
189	A	189	GLN	0	-0.004	-0.008	2.785	-9.664	-5.776	4.483	-0.901	-7.470	0.000
190	A	190	THR	0	-0.030	-0.016	4.812	-1.448	-1.254	0.005	-0.029	-0.170	0.000
191	A	191	ALA	0	0.001	0.004	7.204	-0.504	-0.504	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	-0.010	5.166	0.196	0.289	-0.001	-0.001	-0.091	0.000
193	A	193	ALA	0	0.022	0.004	10.205	-0.310	-0.310	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	0.007	12.709	0.123	0.123	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.006	14.532	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.005	17.234	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.914	16.718	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.037	18.852	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.012	20.531	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.016	18.779	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.027	23.247	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.010	26.041	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	0.006	21.339	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.020	25.029	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.008	26.744	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.017	27.155	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.017	25.910	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.004	28.037	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.032	31.348	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.014	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.003	31.202	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.003	0.009	32.574	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.024	0.004	33.577	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.039	31.964	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.007	35.206	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.867	-0.936	33.300	0.074	0.074	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.947	0.940	36.123	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.025	33.355	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.003	34.252	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.005	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	-0.008	39.948	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.959	42.933	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.054	-0.016	43.349	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.037	0.009	42.479	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.020	38.753	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	-0.026	41.710	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.068	0.022	35.293	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.020	-0.015	37.410	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.885	38.848	0.013	0.013	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.024	-0.012	31.821	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	-0.007	33.516	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	0.004	34.066	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.019	34.430	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.013	30.528	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.037	0.009	30.103	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.874	0.946	30.336	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	-0.001	29.001	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.008	24.657	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	-0.003	24.846	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.853	-0.882	23.931	0.021	0.021	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.040	0.000	26.744	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.011	29.509	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.011	-0.039	31.007	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.022	33.503	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.811	-0.887	31.958	0.083	0.083	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.007	28.190	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.014	-0.005	31.856	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.825	-0.909	35.211	0.077	0.077	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.024	29.360	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	30.411	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.022	0.020	33.604	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.020	34.642	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.017	30.818	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.027	35.561	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	-0.012	38.304	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.013	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.043	36.929	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.011	40.068	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.003	38.868	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.065	39.474	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.028	35.134	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	-0.004	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.795	-0.895	39.474	0.042	0.042	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	-0.001	34.278	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.037	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.015	36.169	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.014	36.436	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.002	0.004	29.942	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.871	0.920	33.718	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.864	-0.926	35.801	0.006	0.006	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.004	32.242	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.020	29.326	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.046	-0.010	32.631	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.057	-0.028	35.703	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.026	32.191	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	-0.011	29.037	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.090	-0.047	33.146	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.014	32.166	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.922	0.984	33.237	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.005	29.414	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.021	-0.003	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	0.001	28.295	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.008	0.007	27.528	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	0.007	24.598	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.009	25.531	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.012	21.634	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	0.001	25.341	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.773	-0.865	20.355	0.193	0.193	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.815	19.819	0.096	0.096	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.769	-0.866	15.354	0.305	0.305	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.015	19.658	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	0.008	21.904	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.058	0.003	24.399	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.011	25.524	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.821	22.071	0.278	0.278	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.034	0.018	25.362	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.020	28.220	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.836	0.911	22.493	-0.281	-0.281	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.018	-0.031	24.528	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.042	-0.013	28.820	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.042	32.139	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.007	0.017	31.974	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.010	30.167	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.026	-0.010	29.703	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.050	-0.035	26.475	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.830	-0.877	29.624	0.236	0.236	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.005	-0.012	20.430	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.012	-0.008	7.504	0.116	0.116	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.009	-0.023	11.828	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	521	HOH	0	0.002	-0.008	6.456	-0.494	-0.494	0.000	0.000	0.000	0.000
311	A	527	HOH	0	-0.009	-0.010	39.167	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	530	HOH	0	-0.040	-0.045	13.081	0.009	0.009	0.000	0.000	0.000	0.000
313	A	533	HOH	0	-0.023	-0.022	20.657	0.010	0.010	0.000	0.000	0.000	0.000
314	A	534	HOH	0	-0.024	-0.032	20.094	0.012	0.012	0.000	0.000	0.000	0.000
315	A	535	HOH	0	0.036	0.005	17.764	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	536	HOH	0	-0.030	-0.022	30.416	0.002	0.002	0.000	0.000	0.000	0.000
317	A	537	HOH	0	-0.025	-0.019	18.805	0.000	0.000	0.000	0.000	0.000	0.000
318	A	541	HOH	0	-0.008	-0.005	21.416	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	543	HOH	0	0.011	-0.006	1.687	-8.210	-16.020	15.458	-4.693	-2.955	0.031
320	A	545	HOH	0	-0.061	-0.047	22.741	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	548	HOH	0	-0.027	-0.025	14.107	0.021	0.021	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.017	-0.012	20.577	0.004	0.004	0.000	0.000	0.000	0.000
323	A	551	HOH	0	-0.026	-0.021	14.334	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	555	HOH	0	-0.020	-0.038	23.877	0.009	0.009	0.000	0.000	0.000	0.000
325	A	556	HOH	0	-0.003	-0.021	18.418	0.008	0.008	0.000	0.000	0.000	0.000
326	A	558	HOH	0	-0.020	-0.027	11.308	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	559	HOH	0	-0.016	-0.007	23.403	0.000	0.000	0.000	0.000	0.000	0.000
328	A	567	HOH	0	-0.011	-0.010	24.223	0.001	0.001	0.000	0.000	0.000	0.000
329	A	569	HOH	0	-0.042	-0.040	5.690	-0.235	-0.203	0.000	-0.001	-0.031	0.000
330	A	570	HOH	0	0.006	0.004	10.860	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	572	HOH	0	-0.023	-0.023	22.548	0.000	0.000	0.000	0.000	0.000	0.000
332	A	575	HOH	0	-0.007	-0.046	7.100	-0.107	-0.107	0.000	0.000	0.000	0.000
333	A	577	HOH	0	-0.012	-0.014	2.541	-5.918	-4.447	0.905	-0.936	-1.440	-0.012
334	A	579	HOH	0	-0.002	0.000	21.138	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	584	HOH	0	-0.006	-0.005	24.895	0.000	0.000	0.000	0.000	0.000	0.000
336	A	585	HOH	0	-0.002	-0.003	27.578	0.003	0.003	0.000	0.000	0.000	0.000
337	A	586	HOH	0	0.026	0.014	16.694	0.011	0.011	0.000	0.000	0.000	0.000
338	A	588	HOH	0	-0.008	-0.007	19.821	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	590	HOH	0	-0.002	-0.006	9.045	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	596	HOH	0	0.001	-0.004	22.665	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	601	HOH	0	0.015	-0.003	21.024	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	615	HOH	0	0.003	-0.004	19.788	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #343(A:401:YD1 )