FMO DATABASE

FMODB ID: LJQZ9

Calculation Name: 7B2J-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(1h-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one

ligand 3-letter code: SQ2

PDB ID: 7B2J

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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:

Apendix: None

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	347
LigandResidueName	SQ2
LigandFragmentNumber	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4514272.266869
FMO2-HF: Nuclear repulsion	4388708.515933
FMO2-HF: Total energy	-125563.750937
FMO2-MP2: Total energy	-125917.209932

3D Structure

Snapshot

Ligand structure

SQ2

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.
-85.586	-60.786	45.218	-19.050	-50.966	-0.019

Interactive mode: IFIE and PIEDA for fragment #347(A:401:SQ2)

Summations of interaction energy for fragment #347(A:401:SQ2)

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.
-85.586	-60.786	45.218	-19.05	-50.966	0.019

Interaction energy analysis for fragmet #347(A:401:SQ2)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.021

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	-0.007	0.000	34.574	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.021	31.415	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.006	-0.013	26.178	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.945	0.962	23.708	-0.456	-0.456	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.838	0.914	18.283	-0.921	-0.921	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.049	-0.019	20.330	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.015	18.258	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	-0.014	20.159	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.006	20.716	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.022	18.389	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.024	20.084	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.916	22.476	-0.507	-0.507	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.027	16.264	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.911	18.052	0.731	0.731	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.026	19.105	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.012	18.726	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.016	12.743	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.009	15.614	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.007	13.732	0.172	0.172	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.013	12.191	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.019	11.808	-0.116	-0.116	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.016	0.017	10.655	0.125	0.125	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.020	-0.008	11.080	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.019	9.767	0.199	0.199	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.020	5.975	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.018	-0.024	9.132	0.230	0.230	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.038	-0.016	5.897	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.024	8.217	-0.537	-0.537	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.002	10.580	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.000	13.342	0.084	0.084	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.017	15.976	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.004	19.479	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.871	22.107	0.273	0.273	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.911	24.539	0.113	0.113	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	0.001	18.992	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.004	15.730	0.077	0.077	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.022	14.731	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.002	10.468	0.160	0.160	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.024	6.083	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.905	6.377	0.486	0.486	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.045	-0.037	2.750	-5.442	-2.080	2.434	-1.283	-4.512	-0.010
42	A	42	VAL	0	0.009	0.006	4.727	-1.000	-0.867	-0.001	-0.007	-0.125	0.000
43	A	43	ILE	0	-0.054	-0.036	7.003	0.203	0.203	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.065	-0.017	3.368	0.416	0.689	0.012	-0.030	-0.255	0.000
45	A	45	THR	0	-0.034	-0.043	6.568	0.090	0.090	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.019	-0.024	6.527	-0.659	-0.659	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.936	-0.952	7.594	-1.588	-1.588	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.830	-0.898	6.474	-2.238	-2.238	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.005	2.932	-2.208	-1.936	4.189	-0.764	-3.698	-0.005
50	A	50	LEU	0	0.006	0.007	3.678	-0.721	-0.229	0.011	-0.172	-0.330	-0.001
51	A	51	ASN	0	-0.041	-0.037	6.083	0.542	0.542	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.038	3.637	0.050	0.309	0.007	-0.040	-0.226	0.000
53	A	53	ASN	0	-0.023	-0.005	6.868	0.268	0.268	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.049	-0.023	3.246	-1.199	-0.415	0.107	-0.277	-0.615	-0.001
55	A	55	GLU	-1	-0.803	-0.889	9.236	-0.637	-0.637	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.921	12.844	-0.745	-0.745	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.105	-0.064	7.573	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.032	-0.019	11.659	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.021	13.090	0.096	0.096	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.869	0.951	12.423	1.274	1.274	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.849	0.947	11.643	1.396	1.396	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.007	16.426	0.095	0.095	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.020	18.559	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.048	19.628	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.046	-0.025	16.312	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	0.003	12.305	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	0.002	15.905	0.098	0.098	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.009	16.212	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.024	17.912	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.034	18.558	0.077	0.077	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.017	20.146	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.022	21.703	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.004	24.215	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.014	0.020	20.838	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.009	20.838	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.938	0.983	22.518	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.017	18.850	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.029	-0.025	22.112	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.011	22.076	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	0.002	16.035	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.001	17.135	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.021	10.989	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.035	-0.012	13.697	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.024	12.488	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.019	-0.004	7.145	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	0.010	8.347	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.018	10.408	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.942	12.921	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.009	14.550	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.845	0.924	18.246	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.011	20.945	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.887	-0.941	23.601	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.020	26.269	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.006	25.925	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.014	22.106	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	-0.001	25.685	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.888	0.942	24.148	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	0.012	24.246	0.057	0.057	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	0.000	22.984	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.923	25.943	-0.339	-0.339	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.048	22.206	0.065	0.065	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.946	0.963	23.387	-0.582	-0.582	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.013	19.478	0.096	0.096	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.006	20.099	-0.074	-0.074	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.899	14.886	-0.871	-0.871	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.017	16.444	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.005	19.846	0.044	0.044	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.029	0.015	19.236	0.082	0.082	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.007	19.556	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.008	20.604	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.034	-0.036	18.429	0.126	0.126	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	0.003	12.322	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.035	0.017	16.262	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.008	9.634	0.066	0.066	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.008	12.908	-0.213	-0.213	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.032	8.977	0.290	0.290	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.009	9.476	-0.660	-0.660	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.017	6.313	0.793	0.793	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	0.001	10.794	-0.254	-0.254	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.016	12.537	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.076	-0.024	14.134	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.016	13.794	0.178	0.178	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.069	-0.020	11.655	-0.105	-0.105	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.000	13.402	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.009	13.558	0.229	0.229	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.011	0.015	8.215	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.051	0.025	15.002	0.206	0.206	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.054	-0.008	13.326	0.126	0.126	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.007	15.386	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.024	13.380	0.280	0.280	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.841	14.544	-1.419	-1.419	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.009	17.036	0.050	0.050	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.012	0.018	15.528	0.127	0.127	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.006	14.701	0.078	0.078	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.005	11.220	0.264	0.264	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	-0.002	8.832	-0.457	-0.457	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.940	9.570	-1.024	-1.024	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.019	7.962	-0.340	-0.340	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.022	6.661	-0.732	-0.732	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.018	3.221	-0.749	0.492	0.110	-0.364	-0.987	0.002
141	A	141	LEU	0	0.055	0.039	2.512	-7.280	-5.042	1.225	-1.218	-2.245	-0.012
142	A	142	ASN	0	0.045	0.015	3.597	0.622	3.656	0.428	-0.945	-2.516	0.006
143	A	143	GLY	0	0.046	0.026	4.534	-1.302	-0.867	0.016	-0.089	-0.361	0.001
144	A	144	SER	0	-0.033	-0.021	3.727	0.359	1.049	0.015	-0.141	-0.564	0.001
145	A	145	CYS	0	-0.027	0.003	2.398	-6.482	-7.301	6.624	-1.948	-3.856	0.012
146	A	146	GLY	0	0.060	0.016	5.120	-2.015	-1.860	-0.001	-0.014	-0.139	0.000
147	A	147	SER	0	-0.058	-0.024	7.702	-0.866	-0.866	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.007	9.374	0.417	0.417	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.025	12.013	0.016	0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.050	-0.042	13.827	-0.198	-0.198	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.017	-0.008	17.589	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.020	21.027	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.957	24.146	0.471	0.471	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.038	0.014	27.693	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.816	-0.906	28.931	0.384	0.384	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.048	-0.006	25.729	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.002	20.456	0.030	0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.011	21.972	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.020	16.686	0.091	0.091	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.015	15.779	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.015	7.108	-0.528	-0.528	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.038	9.317	-0.275	-0.275	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.013	-0.005	1.983	-13.451	-15.493	8.457	-2.451	-3.963	0.027
164	A	164	HIS	0	-0.018	-0.006	4.746	-1.812	-1.355	-0.001	-0.038	-0.418	0.000
165	A	165	MET	0	-0.022	-0.002	2.427	-14.107	-7.951	4.787	-3.814	-7.130	0.013
166	A	166	GLU	-1	-0.832	-0.902	1.871	-19.048	-17.054	12.413	-4.205	-10.203	0.004
167	A	167	LEU	0	-0.004	0.003	3.632	-1.200	-0.163	0.032	-0.231	-0.838	0.000
168	A	168	PRO	0	0.026	-0.007	5.847	-0.713	-0.713	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.050	-0.031	7.950	-0.373	-0.373	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.021	6.442	-0.461	-0.461	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.012	7.124	-0.237	-0.237	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.025	3.579	1.417	2.013	0.004	-0.118	-0.483	0.000
173	A	173	ALA	0	0.022	0.009	6.370	-1.908	-1.908	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.001	6.609	1.819	1.819	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.003	8.899	-0.572	-0.572	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.750	-0.847	11.597	1.074	1.074	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.020	13.770	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.908	-0.934	15.944	0.271	0.271	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.004	11.691	-0.149	-0.149	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.033	11.142	-0.184	-0.184	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.002	5.345	0.169	0.169	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.071	-0.015	11.334	-0.377	-0.377	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.068	0.029	12.095	0.294	0.294	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.011	12.712	-0.116	-0.116	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.001	7.645	-0.108	-0.108	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.043	0.022	6.719	-0.239	-0.239	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.789	2.515	-1.646	-0.895	0.378	-0.215	-0.913	0.001
188	A	188	ARG	1	0.916	0.960	2.342	-1.213	-0.353	2.266	-0.914	-2.212	-0.006
189	A	189	GLN	0	0.005	0.007	2.599	-3.768	-0.994	1.622	-0.368	-4.029	-0.013
190	A	190	THR	0	0.021	0.000	3.103	0.896	0.564	0.084	0.596	-0.348	0.000
191	A	191	ALA	0	-0.006	0.000	6.322	0.648	0.648	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	-0.007	5.449	0.143	0.143	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.008	9.903	0.296	0.296	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.067	0.035	12.409	0.035	0.035	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	0.011	13.952	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.010	17.660	0.106	0.106	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.795	-0.894	17.174	1.278	1.278	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.042	20.078	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.010	21.311	0.088	0.088	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.008	19.893	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.030	24.198	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.006	27.122	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.024	0.012	22.434	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.022	25.533	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.005	27.417	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.018	28.147	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.002	26.572	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.005	28.727	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.034	31.835	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.013	29.918	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.007	31.365	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.008	32.831	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.055	-0.024	34.328	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.037	-0.034	32.683	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.013	35.385	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.851	-0.926	32.948	0.295	0.295	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.924	0.949	35.929	-0.228	-0.228	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.019	33.103	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.013	34.253	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.013	37.495	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.007	39.948	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.911	0.947	42.576	-0.166	-0.166	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.033	-0.008	42.240	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.008	42.775	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.038	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.009	41.970	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.059	0.029	36.444	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.012	38.222	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.873	39.316	0.241	0.241	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.015	32.242	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.008	34.358	0.031	0.031	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.001	34.701	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.007	33.918	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.005	30.934	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.007	30.322	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.896	0.967	30.747	-0.269	-0.269	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.025	29.098	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.007	25.265	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.006	25.401	0.062	0.062	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.891	24.903	0.615	0.615	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.005	27.639	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.006	30.677	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.001	32.285	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.027	34.665	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.919	33.084	0.360	0.360	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.001	28.523	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.036	-0.016	32.843	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.915	36.197	0.296	0.296	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.032	-0.009	29.604	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.024	31.448	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.025	34.713	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.021	35.773	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.012	31.818	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	-0.022	36.548	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.015	39.309	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.021	36.640	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.025	-0.033	37.614	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.013	40.798	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.006	39.334	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.022	0.032	40.306	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.015	36.171	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.017	38.010	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.750	-0.833	40.199	0.225	0.225	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.010	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.033	35.509	0.016	0.016	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.017	36.537	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.008	36.732	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.002	30.075	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.931	33.670	-0.233	-0.233	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.853	-0.940	35.814	0.231	0.231	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	0.008	32.108	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.018	29.146	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.107	-0.047	32.430	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.077	-0.048	35.498	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.016	31.906	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.018	28.802	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.037	32.849	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.014	32.425	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.881	0.967	33.314	-0.242	-0.242	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.026	29.130	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.011	29.512	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.016	-0.010	28.208	0.028	0.028	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.007	27.094	0.026	0.026	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	0.006	24.556	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	-0.008	25.436	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.066	-0.018	20.879	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.013	25.534	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.884	20.854	0.836	0.836	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.816	20.372	0.871	0.871	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.790	-0.888	15.937	1.393	1.393	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	0.000	20.612	0.031	0.031	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.008	23.123	-0.064	-0.064	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.005	25.694	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.040	0.022	26.839	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.701	-0.803	23.428	0.786	0.786	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.002	26.708	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.040	0.022	29.252	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.847	0.947	24.429	-0.680	-0.680	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.018	-0.001	25.609	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.079	-0.045	29.573	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.054	32.906	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.009	32.256	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.036	-0.018	30.567	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.012	-0.007	30.221	0.018	0.018	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.916	-0.949	26.627	0.435	0.435	0.000	0.000	0.000	0.000
306	A	506	HOH	0	-0.065	-0.058	15.497	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	518	HOH	0	-0.043	-0.035	23.752	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	525	HOH	0	0.021	0.003	18.233	0.025	0.025	0.000	0.000	0.000	0.000
309	A	527	HOH	0	-0.005	-0.023	12.203	0.054	0.054	0.000	0.000	0.000	0.000
310	A	544	HOH	0	-0.028	-0.031	14.056	0.067	0.067	0.000	0.000	0.000	0.000
311	A	551	HOH	0	-0.032	-0.025	11.272	-0.087	-0.087	0.000	0.000	0.000	0.000
312	A	553	HOH	0	-0.014	-0.022	20.780	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	558	HOH	0	0.029	0.015	24.674	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	564	HOH	0	-0.043	-0.046	21.247	0.010	0.010	0.000	0.000	0.000	0.000
315	A	565	HOH	0	-0.004	-0.004	12.629	-0.079	-0.079	0.000	0.000	0.000	0.000
316	A	574	HOH	0	-0.023	-0.047	24.675	0.021	0.021	0.000	0.000	0.000	0.000
317	A	576	HOH	0	-0.020	-0.029	11.079	0.278	0.278	0.000	0.000	0.000	0.000
318	A	581	HOH	0	-0.046	-0.031	44.192	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	590	HOH	0	-0.004	-0.001	22.589	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	593	HOH	0	-0.064	-0.057	23.695	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	605	HOH	0	0.001	0.001	20.703	0.019	0.019	0.000	0.000	0.000	0.000
322	A	606	HOH	0	-0.031	-0.038	44.313	0.004	0.004	0.000	0.000	0.000	0.000
323	A	615	HOH	0	-0.009	-0.026	18.943	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	617	HOH	0	-0.008	-0.013	22.597	0.018	0.018	0.000	0.000	0.000	0.000
325	A	620	HOH	0	0.028	0.015	16.341	0.020	0.020	0.000	0.000	0.000	0.000
326	A	623	HOH	0	-0.002	-0.013	16.786	0.019	0.019	0.000	0.000	0.000	0.000
327	A	631	HOH	0	-0.002	-0.010	10.682	0.049	0.049	0.000	0.000	0.000	0.000
328	A	633	HOH	0	-0.031	-0.023	38.349	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	635	HOH	0	0.019	-0.004	23.348	0.010	0.010	0.000	0.000	0.000	0.000
330	A	640	HOH	0	-0.042	-0.041	12.283	0.000	0.000	0.000	0.000	0.000	0.000
331	A	656	HOH	0	-0.041	-0.042	4.935	-0.382	-0.382	0.000	0.000	0.000	0.000
332	A	662	HOH	0	0.001	-0.002	9.619	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	690	HOH	0	-0.006	-0.032	6.691	0.031	0.031	0.000	0.000	0.000	0.000
334	A	694	HOH	0	0.018	0.006	22.612	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	698	HOH	0	0.003	-0.009	25.654	0.000	0.000	0.000	0.000	0.000	0.000
336	A	702	HOH	0	0.035	0.021	43.160	0.003	0.003	0.000	0.000	0.000	0.000
337	A	710	HOH	0	0.026	0.015	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	712	HOH	0	0.020	0.009	28.451	0.011	0.011	0.000	0.000	0.000	0.000
339	A	722	HOH	0	-0.029	-0.026	15.069	0.008	0.008	0.000	0.000	0.000	0.000
340	A	731	HOH	0	0.038	0.019	41.920	0.003	0.003	0.000	0.000	0.000	0.000
341	A	735	HOH	0	-0.018	-0.019	41.536	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	811	HOH	0	-0.002	-0.002	24.404	0.007	0.007	0.000	0.000	0.000	0.000
343	A	813	HOH	0	-0.013	-0.016	16.990	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	843	HOH	0	-0.012	-0.015	13.190	0.006	0.006	0.000	0.000	0.000	0.000
345	A	846	HOH	0	0.056	0.041	40.074	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	849	HOH	0	-0.001	-0.006	41.795	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:SQ2)