FMO DATABASE

FMODB ID: V27J1

Calculation Name: 7M8P-A-Xray89

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

ligand 3-letter code: YSJ

PDB ID: 7M8P

Chain ID: A

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

Registration Date: 2021-08-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

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	328
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4418887.291714
FMO2-HF: Nuclear repulsion	4294095.112779
FMO2-HF: Total energy	-124792.178935
FMO2-MP2: Total energy	-125141.12932

3D Structure

Snapshot

Ligand structure

YSJ

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.
-148.990	-106.568	87.724	-36.333	-93.813	-0.101

Interactive mode: IFIE and PIEDA for fragment #328(A:401:YSJ )

Summations of interaction energy for fragment #328(A:401:YSJ )

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.
-148.99	-106.568	87.724	-36.333	-93.813	0.101

Interaction energy analysis for fragmet #328(A:401:YSJ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.102 / q_NPA : 0.063

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	0.046	0.025	34.350	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.028	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.022	-0.002	25.598	0.018	0.018	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.916	0.957	22.380	-0.174	-0.174	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.890	0.931	17.218	-0.433	-0.433	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.008	20.705	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.016	17.744	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.012	19.593	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.008	20.243	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.006	17.998	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.030	19.604	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.903	0.937	21.549	-0.476	-0.476	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.020	15.563	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.902	17.004	0.573	0.573	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.107	-0.045	17.479	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.016	-0.008	17.377	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.028	11.183	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.005	11.977	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.031	0.013	7.661	0.185	0.185	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.032	-0.030	7.602	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.000	-0.013	6.588	-0.123	-0.123	0.000	0.000	0.000	0.000
22	A	22	CYM	-1	-0.717	-0.769	6.586	-0.697	-0.697	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.018	-0.010	6.961	-0.286	-0.286	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.022	-0.019	5.853	0.421	0.421	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.055	-0.009	2.487	-2.953	-1.564	2.768	-1.189	-2.969	0.012
26	A	26	THR	0	0.038	0.020	2.092	-4.837	-5.484	3.862	-1.094	-2.121	0.015
27	A	27	LEU	0	-0.049	-0.011	2.162	-11.283	-8.421	3.669	-2.510	-4.021	-0.029
28	A	28	ASN	0	-0.025	-0.013	3.916	-0.829	-0.530	0.002	-0.066	-0.235	0.000
29	A	29	GLY	0	0.025	0.001	7.404	0.073	0.073	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.008	10.589	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.016	14.114	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.003	16.877	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.887	20.255	0.528	0.528	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.811	-0.888	21.923	0.403	0.403	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.006	18.114	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.005	12.931	0.043	0.043	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.014	-0.002	14.300	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.034	0.015	8.884	0.050	0.050	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.024	6.008	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.909	6.680	-3.289	-3.289	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.066	-0.044	2.806	-8.874	-5.520	4.884	-1.782	-6.456	-0.005
42	A	42	VAL	0	0.021	0.000	4.984	-2.663	-2.404	-0.001	-0.029	-0.229	0.000
43	A	43	ILE	0	-0.055	-0.038	6.937	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.021	4.920	0.565	0.757	0.000	-0.010	-0.181	0.000
45	A	45	THR	0	0.009	-0.017	6.401	-1.446	-1.446	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.008	-0.037	6.178	-0.514	-0.514	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.942	-0.959	7.444	-0.473	-0.473	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.829	-0.893	8.028	-0.572	-0.572	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	-0.010	3.272	0.662	2.544	1.199	-0.489	-2.592	-0.001
50	A	50	LEU	0	0.011	0.021	5.170	2.558	2.670	-0.001	-0.011	-0.101	0.000
51	A	51	ASN	0	-0.042	-0.024	7.462	0.883	0.883	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.054	5.275	-0.595	-0.502	-0.001	-0.005	-0.087	0.000
53	A	53	ASN	0	0.020	0.006	8.553	0.314	0.314	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.060	-0.014	3.875	-1.479	-0.997	0.015	-0.137	-0.360	-0.001
55	A	55	GLU	-1	-0.868	-0.952	10.481	1.015	1.015	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.894	14.097	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.018	0.006	9.630	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	0.007	13.075	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.048	-0.014	14.477	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.796	0.871	16.272	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.717	0.816	11.024	0.455	0.455	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.002	-0.010	17.150	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.015	-0.014	16.923	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.049	0.019	16.818	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.023	13.703	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.011	11.561	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.009	11.486	0.053	0.053	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.013	11.249	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.016	12.339	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.024	13.251	0.077	0.077	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	0.001	15.345	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.003	-0.018	16.226	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	0.003	18.828	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.011	0.010	16.080	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.027	-0.009	16.538	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.879	0.919	17.697	-0.141	-0.141	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.035	0.023	15.562	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.041	18.994	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	-0.009	20.511	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.886	0.957	16.935	-0.201	-0.201	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.049	-0.019	17.385	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.030	11.535	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.007	0.011	14.054	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.012	12.985	0.089	0.089	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.003	7.526	0.066	0.066	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.006	8.539	0.126	0.126	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.055	-0.025	11.094	-0.153	-0.153	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.867	0.925	12.636	-0.846	-0.846	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.005	12.607	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.808	0.900	16.881	-0.376	-0.376	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.015	17.495	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.844	-0.917	20.568	0.182	0.182	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.013	-0.006	22.580	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.004	0.000	22.291	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.025	-0.014	19.611	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.007	22.414	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.942	20.683	-0.381	-0.381	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.013	22.717	0.059	0.059	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.008	22.346	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.867	0.908	25.340	-0.392	-0.392	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.053	21.793	0.060	0.060	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.865	0.924	22.702	-0.737	-0.737	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.012	19.148	0.069	0.069	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.011	19.906	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.896	15.354	-1.671	-1.671	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.017	16.456	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.018	-0.008	19.743	0.105	0.105	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.002	17.698	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	0.014	19.433	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.015	0.007	20.142	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.021	18.031	0.116	0.116	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.007	12.172	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.011	15.839	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.009	9.288	0.157	0.157	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.010	12.628	-0.236	-0.236	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.061	0.049	8.525	0.332	0.332	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.007	8.942	-0.672	-0.672	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.014	-0.022	6.039	0.925	0.925	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.025	-0.014	6.432	-0.267	-0.267	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.015	8.003	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.038	-0.011	10.277	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.011	-0.032	11.807	0.140	0.140	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.024	11.052	-0.218	-0.218	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	0.001	13.114	-0.198	-0.198	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.015	13.155	0.217	0.217	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.009	7.600	-0.162	-0.162	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.000	14.282	0.203	0.203	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	-0.006	11.794	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.032	14.404	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.020	13.462	0.169	0.169	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.820	13.844	-1.026	-1.026	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.057	0.026	16.387	0.141	0.141	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.004	12.698	0.158	0.158	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.014	0.002	12.222	0.246	0.246	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.002	8.868	0.324	0.324	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	-0.003	8.717	-0.338	-0.338	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.894	0.938	8.939	-0.436	-0.436	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.020	7.189	-0.135	-0.135	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	-0.007	6.179	-0.947	-0.947	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.001	2.656	-0.999	0.568	1.628	-0.904	-2.290	0.010
141	A	141	LEU	0	0.058	0.042	2.470	-8.527	-6.820	1.858	-1.197	-2.367	-0.012
142	A	142	ASN	0	0.045	0.004	2.392	-4.124	1.071	2.721	-2.251	-5.665	-0.011
143	A	143	GLY	0	0.024	0.021	2.286	-3.200	-1.492	3.387	-1.995	-3.101	0.022
144	A	144	SER	0	0.013	0.013	2.957	0.061	0.927	0.539	0.867	-2.272	0.005
145	A	145	CYS	0	-0.040	0.001	1.963	-11.094	-15.028	18.253	-5.488	-8.831	0.035
146	A	146	GLY	0	0.060	0.014	4.383	-1.701	-1.520	0.001	-0.054	-0.127	0.000
147	A	147	SER	0	-0.064	-0.029	6.881	-0.969	-0.969	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.011	8.685	0.268	0.268	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.026	11.418	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.041	13.558	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.020	17.309	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.019	20.810	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.788	-0.887	23.745	0.651	0.651	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.012	-0.004	27.231	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.854	-0.910	28.006	0.418	0.418	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.020	-0.008	25.237	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.002	19.819	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.001	0.008	21.467	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.017	16.097	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.022	15.653	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.022	7.149	-0.194	-0.194	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.029	8.939	-0.246	-0.246	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.008	-0.012	1.972	-12.883	-14.799	9.712	-3.277	-4.519	0.035
164	A	164	HIS	0	-0.009	-0.007	5.150	-0.185	-0.185	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.002	0.003	2.349	-8.575	-2.422	7.436	-3.822	-9.767	0.023
166	A	166	GLU	-1	-0.852	-0.915	1.928	-25.134	-24.889	11.590	-2.275	-9.560	-0.003
167	A	167	LEU	0	-0.022	-0.008	2.567	-9.180	-6.134	3.205	-1.783	-4.468	-0.016
168	A	168	PRO	0	0.029	-0.001	2.927	-4.649	-2.104	1.775	-0.774	-3.546	0.009
169	A	169	THR	0	-0.042	-0.025	5.792	-0.668	-0.545	-0.001	-0.008	-0.115	0.000
170	A	170	GLY	0	0.025	0.025	6.415	-0.170	-0.170	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.011	6.538	-0.267	-0.267	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.031	3.092	1.704	2.763	0.047	-0.267	-0.840	0.001
173	A	173	ALA	0	0.042	0.015	6.054	-1.104	-1.104	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.039	0.006	6.892	1.276	1.276	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.007	9.084	-0.285	-0.285	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.852	11.968	1.651	1.651	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.020	13.989	0.138	0.138	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.881	-0.908	16.078	0.888	0.888	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.013	12.038	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.016	11.542	0.240	0.240	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.071	0.013	5.857	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.072	-0.024	11.880	-0.538	-0.538	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.025	10.871	0.338	0.338	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.070	-0.024	9.943	0.063	0.063	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	-0.004	5.775	-0.096	0.031	-0.001	-0.001	-0.125	0.000
186	A	186	VAL	0	0.015	0.013	6.005	-0.711	-0.711	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.792	3.106	5.246	6.130	0.609	-0.282	-1.210	0.003
188	A	188	ARG	1	0.939	0.967	3.196	-7.247	-5.749	0.480	-0.514	-1.465	0.001
189	A	189	GLN	0	-0.014	0.012	2.505	-9.973	-2.409	3.286	-2.677	-8.173	0.024
190	A	190	THR	0	-0.012	-0.013	3.814	-6.029	-4.681	0.042	-0.260	-1.130	0.001
191	A	191	ALA	0	-0.043	-0.028	2.643	-2.961	-1.061	0.772	-1.034	-1.638	-0.013
192	A	192	GLN	0	0.023	0.005	2.683	-2.543	-2.536	3.989	-0.979	-3.017	-0.004
193	A	193	ALA	0	0.000	-0.007	4.327	-0.120	0.053	0.000	-0.026	-0.146	0.000
194	A	194	ALA	0	-0.007	0.008	6.996	0.024	0.024	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.015	9.780	-0.257	-0.257	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.010	-0.018	13.349	0.039	0.039	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.824	-0.890	15.120	0.886	0.886	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.046	16.634	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.008	20.127	0.056	0.056	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.004	18.851	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	-0.038	23.205	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.004	26.283	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.010	0.000	21.645	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.022	24.905	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.012	26.822	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.020	27.724	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.022	0.011	26.165	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	-0.004	28.478	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.025	31.625	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.022	29.997	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	0.000	31.467	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.038	-0.014	33.009	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.015	34.268	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.101	-0.059	32.402	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.011	0.015	35.721	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.928	-0.956	33.898	0.121	0.121	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.971	0.947	37.170	-0.141	-0.141	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.010	33.266	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.009	34.403	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.006	37.550	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.003	-0.025	39.815	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.961	42.443	-0.114	-0.114	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.064	-0.019	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	0.004	42.258	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.031	38.149	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.011	-0.015	40.197	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.032	33.881	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.018	-0.015	35.385	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.800	-0.875	35.631	0.220	0.220	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.048	-0.032	31.270	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.012	31.318	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	0.006	31.097	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.041	-0.017	32.388	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.057	0.026	29.584	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.006	0.009	26.926	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.843	0.926	26.721	-0.236	-0.236	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.015	27.537	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.025	20.320	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.005	23.178	0.041	0.041	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.855	-0.887	21.550	0.724	0.724	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.006	24.656	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.012	27.463	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.019	-0.039	28.660	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.020	31.501	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.787	-0.870	31.031	0.482	0.482	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.008	26.816	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.019	31.784	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.917	35.335	0.339	0.339	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.030	29.724	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.016	30.893	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.005	0.017	34.299	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.009	35.716	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.052	0.033	31.587	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.034	36.308	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.011	-0.020	38.815	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.079	-0.041	36.961	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.042	37.412	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.024	0.006	40.670	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.044	-0.010	39.193	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.073	39.971	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.033	35.423	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.026	37.286	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.822	-0.901	39.376	0.190	0.190	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.012	34.408	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.035	34.894	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.004	0.001	35.892	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	0.009	36.223	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	0.010	29.488	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.896	0.952	33.182	-0.224	-0.224	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.866	-0.910	35.114	0.118	0.118	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.001	-0.004	31.865	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.020	28.602	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.122	-0.042	31.994	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.001	35.182	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.033	0.029	31.580	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.009	-0.016	28.423	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.101	-0.053	32.745	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.005	0.001	33.412	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.965	33.760	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.030	-0.022	29.399	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.022	0.014	29.520	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.015	28.372	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.005	0.006	27.396	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.003	24.582	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.001	25.701	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.022	21.338	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.003	25.173	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.758	-0.854	20.447	0.421	0.421	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.823	19.695	0.595	0.595	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.811	-0.896	15.726	0.934	0.934	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.011	20.067	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.008	22.699	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.009	25.116	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.014	0.004	26.243	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.753	-0.860	23.242	0.615	0.615	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.033	-0.010	26.461	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.026	0.009	28.977	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.818	0.924	22.208	-0.576	-0.576	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.054	-0.030	25.392	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.093	-0.041	29.377	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.869	-0.923	32.536	0.238	0.238	0.000	0.000	0.000	0.000
302	A	507	HOH	0	0.004	-0.005	4.220	-0.088	-0.042	0.000	-0.006	-0.040	0.000
303	A	509	HOH	0	-0.019	-0.019	22.671	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	514	HOH	0	-0.012	-0.016	34.665	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	516	HOH	0	-0.042	-0.047	13.319	0.035	0.035	0.000	0.000	0.000	0.000
306	A	519	HOH	0	-0.038	-0.031	13.728	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	520	HOH	0	-0.016	-0.030	11.662	0.077	0.077	0.000	0.000	0.000	0.000
308	A	521	HOH	0	0.010	0.001	21.055	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	522	HOH	0	0.000	-0.004	6.456	0.255	0.255	0.000	0.000	0.000	0.000
310	A	523	HOH	0	-0.011	-0.012	7.038	0.156	0.156	0.000	0.000	0.000	0.000
311	A	525	HOH	0	-0.037	-0.030	11.075	0.138	0.138	0.000	0.000	0.000	0.000
312	A	529	HOH	0	-0.023	-0.024	10.972	-0.101	-0.101	0.000	0.000	0.000	0.000
313	A	530	HOH	0	-0.017	-0.039	24.157	0.015	0.015	0.000	0.000	0.000	0.000
314	A	531	HOH	0	-0.020	-0.029	10.226	0.222	0.222	0.000	0.000	0.000	0.000
315	A	533	HOH	0	-0.023	-0.028	17.637	0.039	0.039	0.000	0.000	0.000	0.000
316	A	534	HOH	0	0.000	-0.008	9.470	-0.253	-0.253	0.000	0.000	0.000	0.000
317	A	541	HOH	0	-0.013	-0.028	17.917	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	545	HOH	0	0.000	-0.007	19.545	0.011	0.011	0.000	0.000	0.000	0.000
319	A	551	HOH	0	-0.040	-0.038	5.186	-0.516	-0.463	0.000	-0.004	-0.049	0.000
320	A	552	HOH	0	-0.009	-0.010	21.591	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	553	HOH	0	0.009	-0.003	35.405	0.004	0.004	0.000	0.000	0.000	0.000
322	A	558	HOH	0	0.004	-0.007	11.088	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	564	HOH	0	-0.059	-0.045	23.320	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	573	HOH	0	-0.002	-0.042	7.305	0.008	0.008	0.000	0.000	0.000	0.000
325	A	574	HOH	0	-0.006	-0.008	26.890	0.001	0.001	0.000	0.000	0.000	0.000
326	A	584	HOH	0	0.034	0.020	41.286	0.002	0.002	0.000	0.000	0.000	0.000
327	A	591	HOH	0	0.036	0.017	23.082	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #328(A:401:YSJ )