FMO DATABASE

FMODB ID: N35JQ

Calculation Name: 7DK1-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol

ligand 3-letter code: BTB

PDB ID: 7DK1

Chain ID: B

ChEMBL ID:

UniProt ID:

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	338
LigandResidueName	BTB
LigandFragmentNumber	338
LigandCharge	BTB=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4424898.437601
FMO2-HF: Nuclear repulsion	4300508.158942
FMO2-HF: Total energy	-124390.27866
FMO2-MP2: Total energy	-124739.955486

3D Structure

Snapshot

Ligand structure

BTB

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.
-191.012	-198.936	65.063	-28.667	-28.471	0.158

Interactive mode: IFIE and PIEDA for fragment #338(B:406:BTB )

Summations of interaction energy for fragment #338(B:406:BTB )

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.
-191.012	-198.936	65.063	-28.667	-28.471	-0.158

Interaction energy analysis for fragmet #338(B:406:BTB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.863

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	B	1	SER	0	0.000	0.000	48.939	0.095	0.095	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.045	-0.021	46.549	-0.012	-0.012	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.005	-0.007	38.846	-0.063	-0.063	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.926	0.948	39.530	7.269	7.269	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.888	0.954	32.375	8.790	8.790	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.025	0.000	36.041	-0.009	-0.009	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.020	0.013	31.784	-0.158	-0.158	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.004	-0.012	31.076	0.273	0.273	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.009	-0.005	33.145	-0.105	-0.105	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.011	-0.024	30.899	-0.103	-0.103	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.027	0.026	31.395	-0.216	-0.216	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.919	0.955	31.586	8.454	8.454	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.047	0.033	26.081	-0.181	-0.181	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.803	-0.870	27.955	-9.188	-9.188	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.052	-0.013	29.642	-0.078	-0.078	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.024	-0.012	25.510	0.020	0.020	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.042	0.012	22.258	-0.492	-0.492	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.010	-0.001	21.998	0.387	0.387	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.013	0.006	22.619	-0.293	-0.293	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.034	-0.022	16.965	0.134	0.134	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.034	0.018	18.939	-0.323	-0.323	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.052	-0.016	14.950	-0.310	-0.310	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.005	0.012	16.232	-0.556	-0.556	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.008	-0.013	17.538	0.557	0.557	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.064	-0.017	13.648	0.766	0.766	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.008	-0.022	16.799	0.028	0.028	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.072	-0.024	14.231	-0.096	-0.096	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.035	-0.028	18.817	1.057	1.057	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.018	0.003	18.466	-0.899	-0.899	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.001	0.002	19.615	0.683	0.683	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.025	-0.024	20.944	-0.288	-0.288	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.025	0.018	22.335	0.506	0.506	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.757	-0.849	23.800	-11.664	-11.664	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.836	-0.897	23.860	-11.671	-11.671	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.009	-0.001	18.384	-0.446	-0.446	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.009	-0.002	18.932	0.399	0.399	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.019	-0.022	16.241	-1.194	-1.194	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.034	0.008	13.692	0.853	0.853	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.044	0.025	11.764	-1.060	-1.060	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.776	0.863	3.697	39.270	39.955	0.024	-0.204	-0.504	-0.001
41	B	41	HIS	0	-0.038	-0.037	8.497	-0.431	-0.431	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.054	0.025	9.387	0.719	0.719	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.077	-0.033	7.263	0.947	0.947	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.060	-0.019	6.938	-1.517	-1.517	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.016	-0.005	10.037	1.776	1.776	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.001	-0.027	11.281	-1.362	-1.362	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.868	-0.947	12.096	-18.419	-18.419	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.841	-0.882	7.764	-25.504	-25.504	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.006	-0.005	7.120	-4.125	-4.125	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.040	0.046	8.096	-1.633	-1.633	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.072	-0.043	4.943	-4.187	-4.187	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.048	0.064	3.357	-3.430	-1.426	0.006	-1.124	-0.886	-0.005
53	B	53	ASN	0	0.037	0.041	1.611	-36.673	-40.964	24.186	-11.101	-8.793	-0.062
54	B	54	TYR	0	0.052	-0.040	2.177	2.082	3.167	5.245	-0.371	-5.958	0.015
55	B	55	GLU	-1	-0.846	-0.879	1.570	-117.998	-126.211	35.586	-15.741	-11.633	-0.106
56	B	56	ASP	-1	-0.823	-0.876	3.785	-25.532	-25.084	0.018	-0.097	-0.369	0.001
57	B	57	LEU	0	-0.010	-0.010	5.362	3.608	3.608	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.000	-0.003	6.849	2.837	2.837	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.002	0.002	6.911	2.254	2.254	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.756	0.858	9.485	27.360	27.360	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.822	0.920	10.965	23.728	23.728	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.024	0.009	13.725	0.210	0.210	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.013	-0.008	16.502	-0.692	-0.692	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.022	0.001	18.822	0.300	0.300	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.015	0.006	16.323	0.231	0.231	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.027	0.020	12.853	-0.328	-0.328	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.015	0.005	18.762	0.566	0.566	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.038	0.017	20.300	-0.265	-0.265	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.003	-0.005	22.811	0.222	0.222	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.056	0.035	25.907	-0.224	-0.224	0.000	0.000	0.000	0.000
71	B	71	GLY	0	-0.003	-0.001	28.000	0.378	0.378	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.037	-0.038	30.253	-0.165	-0.165	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.027	0.025	30.653	0.009	0.009	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.003	0.004	25.713	-0.077	-0.077	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.009	-0.004	24.824	0.231	0.231	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.843	0.923	22.440	11.704	11.704	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.049	0.026	18.677	-0.027	-0.027	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.028	-0.024	21.961	0.049	0.049	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.011	-0.008	18.521	0.080	0.080	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.020	-0.013	12.245	-0.668	-0.668	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.008	0.006	11.518	-0.173	-0.173	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.007	0.014	4.094	0.146	0.316	0.000	-0.016	-0.154	0.000
83	B	83	GLN	0	0.035	0.030	9.211	0.702	0.702	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.023	-0.008	7.238	-1.098	-1.098	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.042	-0.027	6.970	-3.250	-3.250	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.021	0.028	7.979	1.200	1.200	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.033	-0.021	10.255	-1.262	-1.262	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.892	0.939	11.746	19.228	19.228	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.009	-0.015	14.901	-0.260	-0.260	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.841	0.916	17.377	12.800	12.800	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.007	-0.022	20.149	-0.083	-0.083	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.892	-0.954	23.430	-10.316	-10.316	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.033	-0.007	26.894	0.522	0.522	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.001	-0.010	27.212	-0.351	-0.351	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.035	-0.024	27.226	0.686	0.686	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.015	0.013	29.204	0.085	0.085	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.913	0.961	31.256	9.214	9.214	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.000	0.009	27.591	-0.257	-0.257	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.028	0.004	28.510	0.308	0.308	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.863	0.907	29.926	8.299	8.299	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.053	-0.051	23.128	-0.061	-0.061	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.866	0.921	25.308	10.013	10.013	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.016	0.002	18.723	0.033	0.033	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.002	-0.005	22.330	0.178	0.178	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.819	0.880	14.938	16.929	16.929	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.045	-0.018	20.848	0.492	0.492	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.005	-0.014	21.581	-0.690	-0.690	0.000	0.000	0.000	0.000
108	B	108	PRO	0	-0.001	-0.012	22.026	0.242	0.242	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.011	0.009	24.400	0.343	0.343	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.003	0.010	26.025	0.095	0.095	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.045	-0.043	26.569	-0.316	-0.316	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.005	0.001	21.698	-0.098	-0.098	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.008	0.009	27.334	0.234	0.234	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.013	0.015	23.451	-0.394	-0.394	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.014	0.012	25.288	0.442	0.442	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.058	0.049	24.526	-0.498	-0.498	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.068	-0.018	23.619	0.567	0.567	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.040	0.017	23.507	-0.585	-0.585	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.012	-0.012	23.674	0.020	0.020	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.028	0.017	24.242	0.298	0.298	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.059	-0.023	25.489	0.418	0.418	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.009	-0.025	28.047	-0.123	-0.123	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.054	-0.024	27.877	0.266	0.266	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.026	0.007	29.352	0.338	0.338	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.022	-0.007	29.125	-0.350	-0.350	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.002	0.011	24.333	0.282	0.282	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.016	-0.016	28.988	-0.348	-0.348	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.057	-0.011	25.289	-0.089	-0.089	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.054	0.019	26.800	0.077	0.077	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.000	0.032	19.069	-0.386	-0.386	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.723	0.810	22.694	11.073	11.073	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.045	0.027	22.846	-0.562	-0.562	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.021	0.018	21.017	-0.455	-0.455	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.017	-0.018	17.744	-0.931	-0.931	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.009	-0.002	17.641	-0.576	-0.576	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.003	-0.003	19.475	0.552	0.552	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.884	0.951	21.597	10.610	10.610	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.030	0.023	22.908	0.397	0.397	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.016	-0.019	24.143	0.278	0.278	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.053	-0.040	20.809	0.092	0.092	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.085	0.056	22.831	0.013	0.013	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.031	0.009	19.887	-0.817	-0.817	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.044	0.022	19.609	0.535	0.535	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.018	0.006	20.426	-0.102	-0.102	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.029	0.008	15.202	-0.054	-0.054	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.062	0.018	16.756	0.368	0.368	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.061	-0.023	17.768	0.658	0.658	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.004	-0.008	19.583	-0.600	-0.600	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.016	-0.019	21.492	0.534	0.534	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.036	-0.035	23.113	-0.251	-0.251	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.051	0.008	25.799	0.564	0.564	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.029	-0.007	28.982	-0.152	-0.152	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.789	-0.867	31.071	-9.445	-9.445	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.022	0.001	34.122	-0.076	-0.076	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.844	-0.905	35.918	-8.295	-8.295	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.043	-0.019	29.967	-0.157	-0.157	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.002	0.001	27.034	0.052	0.052	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.018	-0.013	26.458	-0.310	-0.310	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.023	0.002	21.930	0.056	0.056	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.012	0.009	21.126	-0.120	-0.120	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.007	0.021	17.524	-0.635	-0.635	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.029	0.032	15.353	0.222	0.222	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.021	0.008	15.688	-1.170	-1.170	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.050	-0.022	10.705	-1.223	-1.223	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.029	-0.020	10.054	-0.827	-0.827	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.830	-0.900	14.174	-12.689	-12.689	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.019	-0.001	13.760	-0.653	-0.653	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.024	-0.003	16.049	0.736	0.736	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.060	-0.036	19.198	0.332	0.332	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.054	0.044	20.755	0.577	0.577	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.032	0.009	19.311	0.281	0.281	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.074	-0.058	17.831	-0.583	-0.583	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.039	0.012	13.946	0.174	0.174	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.022	-0.003	13.768	-0.326	-0.326	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.019	-0.003	10.740	-0.685	-0.685	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.714	-0.830	13.878	-17.051	-17.051	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.003	-0.014	15.009	-0.931	-0.931	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.849	-0.864	14.733	-16.160	-16.160	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.006	0.013	11.152	-1.368	-1.368	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.012	-0.024	10.024	-3.693	-3.693	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.048	0.010	8.063	1.147	1.147	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.043	0.009	11.984	0.645	0.645	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.059	0.011	14.734	-0.077	-0.077	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.066	-0.010	12.715	-1.357	-1.357	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.003	-0.008	10.762	0.136	0.136	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.001	-0.005	5.164	-1.932	-1.932	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.707	-0.799	5.147	-35.793	-35.718	-0.001	-0.005	-0.069	0.000
188	B	188	ARG	1	0.867	0.924	4.793	31.104	31.217	-0.001	-0.008	-0.105	0.000
189	B	189	GLN	0	0.011	0.003	6.775	2.535	2.535	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.009	-0.010	8.346	0.069	0.069	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.019	-0.006	10.953	1.056	1.056	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.013	-0.005	9.075	-0.723	-0.723	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.020	0.007	13.750	0.858	0.858	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.022	0.022	16.726	-0.536	-0.536	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.017	0.008	18.593	0.410	0.410	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.009	-0.010	20.756	0.218	0.218	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.802	-0.904	24.541	-11.530	-11.530	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.031	-0.034	25.681	0.237	0.237	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.040	-0.020	28.663	-0.103	-0.103	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.009	-0.001	27.891	0.035	0.035	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.011	-0.034	31.476	0.251	0.251	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.023	0.007	33.129	0.248	0.248	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.024	-0.018	30.958	0.311	0.311	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.005	0.022	35.117	0.196	0.196	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.000	-0.009	37.393	0.234	0.234	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.010	0.012	37.679	0.215	0.215	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.009	0.005	38.244	0.165	0.165	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.020	0.009	40.140	0.179	0.179	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.020	-0.032	42.588	0.149	0.149	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.031	0.020	41.908	0.158	0.158	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.006	0.002	44.034	0.147	0.147	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.017	0.001	45.933	0.168	0.168	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.052	-0.025	45.441	0.159	0.159	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.057	-0.037	45.879	0.161	0.161	0.000	0.000	0.000	0.000
215	B	215	GLY	0	0.007	0.014	49.267	0.068	0.068	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.872	-0.929	47.713	-6.255	-6.255	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.937	0.937	49.664	5.746	5.746	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.037	-0.025	47.253	0.075	0.075	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.013	0.007	46.889	0.052	0.052	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.044	-0.009	49.169	-0.057	-0.057	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.029	0.019	50.308	0.168	0.168	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.825	0.893	51.256	5.778	5.778	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.004	0.018	53.217	0.093	0.093	0.000	0.000	0.000	0.000
224	B	224	THR	0	-0.049	-0.032	50.498	-0.065	-0.065	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.004	0.028	46.078	0.052	0.052	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.010	-0.028	46.744	-0.066	-0.066	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.042	0.007	39.794	-0.043	-0.043	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.011	-0.003	41.913	-0.282	-0.282	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.810	-0.891	42.667	-6.727	-6.727	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.049	-0.015	38.889	-0.031	-0.031	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.025	-0.002	37.365	-0.297	-0.297	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.002	0.015	38.830	-0.149	-0.149	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.056	-0.035	40.449	-0.058	-0.058	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.040	0.018	37.488	-0.072	-0.072	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.041	0.018	31.916	-0.145	-0.145	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.874	0.948	35.265	7.180	7.180	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.018	-0.006	36.866	0.032	0.032	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.027	-0.005	31.376	-0.242	-0.242	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.006	-0.005	31.978	-0.157	-0.157	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.854	-0.890	28.410	-10.650	-10.650	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.024	0.011	31.408	0.334	0.334	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.074	-0.016	33.931	-0.113	-0.113	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.035	0.004	33.731	0.260	0.260	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.003	-0.030	36.517	0.145	0.145	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.882	-0.940	33.976	-8.869	-8.869	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.055	0.017	31.863	0.280	0.280	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.043	-0.018	36.912	0.136	0.136	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.847	-0.919	39.687	-7.347	-7.347	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.031	-0.015	35.512	0.129	0.129	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.052	-0.032	38.877	0.090	0.090	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.021	0.021	41.234	0.181	0.181	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.009	-0.020	42.266	0.182	0.182	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.023	0.019	40.778	0.126	0.126	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.067	-0.047	44.979	0.166	0.166	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.008	-0.014	47.145	0.150	0.150	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.022	0.001	46.674	0.035	0.035	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.031	-0.022	48.153	0.124	0.124	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.013	0.025	50.765	0.111	0.111	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.051	-0.024	48.950	0.107	0.107	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.081	0.071	48.698	-0.142	-0.142	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.085	0.037	42.661	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.015	0.005	44.972	-0.089	-0.089	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.787	-0.870	47.016	-5.992	-5.992	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.006	0.020	44.073	0.037	0.037	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.042	-0.022	43.111	-0.131	-0.131	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.004	0.001	44.424	-0.065	-0.065	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.010	-0.008	46.698	0.068	0.068	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.005	0.011	39.127	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.890	0.935	43.384	6.553	6.553	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.861	-0.934	44.468	-6.146	-6.146	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.029	-0.010	43.727	0.021	0.021	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.048	-0.013	38.878	-0.050	-0.050	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.065	-0.031	42.599	-0.063	-0.063	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.077	-0.032	45.464	0.135	0.135	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.024	0.029	44.007	0.042	0.042	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.023	-0.017	42.726	0.050	0.050	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.040	-0.023	46.156	0.132	0.132	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.031	0.017	47.962	0.119	0.119	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.882	0.957	48.470	6.072	6.072	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.007	0.000	45.207	-0.102	-0.102	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.036	-0.013	43.608	0.139	0.139	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.007	-0.002	42.544	-0.158	-0.158	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.035	-0.006	42.894	-0.115	-0.115	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.021	-0.015	38.543	-0.085	-0.085	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.009	-0.014	41.230	0.154	0.154	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.044	-0.018	35.668	-0.016	-0.016	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.008	-0.015	37.914	0.076	0.076	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.790	-0.865	35.565	-8.621	-8.621	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.720	-0.811	31.006	-9.592	-9.592	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.789	-0.875	28.042	-10.752	-10.752	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.030	-0.018	31.884	-0.028	-0.028	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.018	0.008	31.249	0.206	0.206	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.055	0.001	34.280	0.192	0.192	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.002	0.011	34.350	0.189	0.189	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.690	-0.802	33.220	-8.991	-8.991	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.009	0.002	36.466	0.169	0.169	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.021	0.008	39.796	0.176	0.176	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.906	0.961	33.170	8.793	8.793	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.017	-0.032	38.452	0.275	0.275	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.073	-0.036	41.322	0.173	0.173	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.046	-0.025	43.707	0.177	0.177	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.039	0.001	43.825	0.096	0.096	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.064	-0.029	40.216	0.067	0.067	0.000	0.000	0.000	0.000
304	B	304	THR	-1	-0.947	-0.965	39.839	-7.710	-7.710	0.000	0.000	0.000	0.000
305	B	504	HOH	0	-0.063	-0.055	30.997	0.080	0.080	0.000	0.000	0.000	0.000
306	B	510	HOH	0	-0.019	-0.027	23.902	-0.191	-0.191	0.000	0.000	0.000	0.000
307	B	515	HOH	0	-0.039	-0.044	25.301	-0.118	-0.118	0.000	0.000	0.000	0.000
308	B	517	HOH	0	0.007	-0.001	21.530	0.043	0.043	0.000	0.000	0.000	0.000
309	B	518	HOH	0	-0.051	-0.037	9.536	-0.590	-0.590	0.000	0.000	0.000	0.000
310	B	520	HOH	0	-0.019	-0.026	22.381	-0.279	-0.279	0.000	0.000	0.000	0.000
311	B	521	HOH	0	-0.020	-0.030	15.352	-0.023	-0.023	0.000	0.000	0.000	0.000
312	B	535	HOH	0	0.008	0.004	32.193	-0.084	-0.084	0.000	0.000	0.000	0.000
313	B	539	HOH	0	0.025	0.018	22.752	-0.023	-0.023	0.000	0.000	0.000	0.000
314	B	543	HOH	0	-0.002	0.003	30.557	0.124	0.124	0.000	0.000	0.000	0.000
315	B	546	HOH	0	-0.014	-0.028	19.434	-0.172	-0.172	0.000	0.000	0.000	0.000
316	B	547	HOH	0	-0.029	-0.024	10.701	0.212	0.212	0.000	0.000	0.000	0.000
317	B	552	HOH	0	-0.058	-0.045	35.221	0.098	0.098	0.000	0.000	0.000	0.000
318	B	553	HOH	0	-0.013	-0.040	35.682	-0.076	-0.076	0.000	0.000	0.000	0.000
319	B	558	HOH	0	-0.021	-0.026	32.840	0.022	0.022	0.000	0.000	0.000	0.000
320	B	560	HOH	0	-0.032	-0.026	17.210	0.401	0.401	0.000	0.000	0.000	0.000
321	B	564	HOH	0	0.000	-0.007	25.440	0.104	0.104	0.000	0.000	0.000	0.000
322	B	569	HOH	0	-0.041	-0.031	23.456	0.034	0.034	0.000	0.000	0.000	0.000
323	B	570	HOH	0	-0.016	-0.010	36.301	0.055	0.055	0.000	0.000	0.000	0.000
324	B	573	HOH	0	-0.034	-0.034	21.530	-0.283	-0.283	0.000	0.000	0.000	0.000
325	B	578	HOH	0	-0.020	-0.028	54.880	0.032	0.032	0.000	0.000	0.000	0.000
326	B	580	HOH	0	0.042	0.034	16.739	-0.163	-0.163	0.000	0.000	0.000	0.000
327	B	588	HOH	0	0.032	0.019	36.978	0.057	0.057	0.000	0.000	0.000	0.000
328	B	590	HOH	0	0.029	0.018	22.315	0.090	0.090	0.000	0.000	0.000	0.000
329	B	601	HOH	0	-0.003	-0.002	34.312	0.123	0.123	0.000	0.000	0.000	0.000
330	B	606	HOH	0	-0.013	-0.007	17.550	-0.084	-0.084	0.000	0.000	0.000	0.000
331	B	614	HOH	0	-0.015	-0.030	5.099	-1.759	-1.759	0.000	0.000	0.000	0.000
332	B	616	HOH	0	-0.008	-0.014	38.698	0.077	0.077	0.000	0.000	0.000	0.000
333	B	617	HOH	0	-0.025	-0.033	14.877	-0.541	-0.541	0.000	0.000	0.000	0.000
334	B	630	HOH	0	0.041	0.023	37.741	0.099	0.099	0.000	0.000	0.000	0.000
335	B	632	HOH	0	-0.016	-0.019	29.170	-0.069	-0.069	0.000	0.000	0.000	0.000
336	B	636	HOH	0	0.018	0.005	14.332	0.212	0.212	0.000	0.000	0.000	0.000
337	B	639	HOH	0	-0.032	-0.030	19.083	0.158	0.158	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #338(B:406:BTB )