FMO DATABASE

FMODB ID: 2K3GR

Calculation Name: 5RF7-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-(4-methylpiperazin-1-yl)-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one

ligand 3-letter code: T67

PDB ID: 5RF7

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	T67
LigandFragmentNumber	331
LigandCharge	T67=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4436107.282789
FMO2-HF: Nuclear repulsion	4312159.742325
FMO2-HF: Total energy	-123947.540464
FMO2-MP2: Total energy	-124296.791323

3D Structure

Snapshot

Ligand structure

T67

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.
-208.851	-199.754	77.141	-24.987	-61.256	0.112

Interactive mode: IFIE and PIEDA for fragment #331(A:404:T67 )

Summations of interaction energy for fragment #331(A:404:T67 )

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.
-208.851	-199.754	77.141	-24.987	-61.256	-0.112

Interaction energy analysis for fragmet #331(A:404:T67 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.944

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	0.010	0.008	34.390	0.088	0.088	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.021	31.278	-0.075	-0.075	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.002	-0.011	25.809	-0.025	-0.025	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.939	0.954	23.958	9.602	9.602	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.895	0.954	18.416	12.139	12.139	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.009	20.557	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.025	17.298	-0.209	-0.209	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.014	18.980	0.577	0.577	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	0.000	19.554	-0.321	-0.321	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.018	17.294	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.031	18.953	-0.372	-0.372	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.859	0.928	21.412	10.521	10.521	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.057	0.038	15.206	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.837	-0.909	17.156	-13.192	-13.192	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.020	18.174	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.021	17.574	0.401	0.401	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.063	0.011	11.837	-0.651	-0.651	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.001	14.686	0.891	0.891	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	-0.002	13.364	-1.540	-1.540	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.013	11.776	1.157	1.157	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.020	11.549	-1.953	-1.953	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.025	0.014	10.633	1.479	1.479	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.003	11.534	-1.398	-1.398	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.009	10.808	1.182	1.182	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.001	6.258	0.628	0.628	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.014	9.332	1.210	1.210	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.027	5.432	-2.265	-2.265	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.030	7.547	4.569	4.569	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.003	9.902	-2.098	-2.098	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.001	12.584	1.007	1.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.008	-0.014	14.857	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.005	18.446	0.544	0.544	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.881	21.020	-12.216	-12.216	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.861	-0.902	23.677	-12.273	-12.273	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	0.000	18.451	-0.263	-0.263	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.003	15.212	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.011	14.248	-0.638	-0.638	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.006	9.726	0.604	0.604	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.020	5.745	0.938	0.938	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.906	6.046	34.697	34.697	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.043	2.470	-8.190	-5.566	6.970	-2.579	-7.016	-0.028
42	A	42	VAL	0	0.015	0.012	4.455	-0.450	-0.337	0.000	-0.022	-0.091	0.000
43	A	43	ILE	0	-0.050	-0.030	6.884	2.972	2.972	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.102	-0.043	4.631	4.241	4.354	0.000	-0.004	-0.109	0.000
45	A	45	THR	0	0.009	-0.003	7.143	-1.783	-1.783	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.041	-0.051	6.095	-4.172	-4.172	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.816	-0.896	7.008	-30.120	-30.120	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.890	7.831	-29.753	-29.753	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	0.005	2.233	-18.230	-22.922	15.116	-3.544	-6.880	-0.032
50	A	50	LEU	0	0.012	0.013	4.500	-5.784	-5.622	0.000	-0.019	-0.143	0.000
51	A	51	ASN	0	-0.091	-0.047	7.189	1.551	1.551	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.038	4.544	3.687	3.765	0.000	-0.005	-0.074	0.000
53	A	53	ASN	0	-0.011	-0.016	7.839	0.130	0.130	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.031	3.143	-0.372	0.273	0.035	-0.243	-0.438	-0.002
55	A	55	GLU	-1	-0.825	-0.903	9.677	-18.553	-18.553	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.868	-0.923	13.278	-17.650	-17.650	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.047	8.596	0.901	0.901	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.013	12.209	0.462	0.462	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.018	13.580	1.157	1.157	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.937	15.628	17.201	17.201	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.952	11.653	24.499	24.499	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.003	16.620	0.922	0.922	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.019	18.224	-1.313	-1.313	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.047	0.042	19.270	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.018	16.197	0.300	0.300	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.001	11.933	-1.315	-1.315	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	-0.003	15.717	1.150	1.150	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.026	16.016	-1.105	-1.105	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.070	-0.035	17.625	1.002	1.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.083	0.039	18.011	-0.751	-0.751	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.021	19.746	0.724	0.724	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.014	20.704	-0.883	-0.883	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.012	-0.003	23.182	0.423	0.423	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	0.011	20.320	-1.007	-1.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.011	20.630	0.573	0.573	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.965	22.157	10.655	10.655	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.015	18.423	0.123	0.123	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.090	-0.065	21.668	0.353	0.353	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.006	21.643	0.524	0.524	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.016	15.700	-0.941	-0.941	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.007	16.701	0.678	0.678	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.002	0.026	10.807	-2.299	-2.299	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.022	13.463	1.577	1.577	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.019	12.255	-0.945	-0.945	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	-0.031	6.943	0.251	0.251	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.009	8.101	-3.650	-3.650	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.026	10.299	1.406	1.406	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.951	12.527	16.608	16.608	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.018	14.058	0.583	0.583	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.924	17.563	12.568	12.568	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.003	20.356	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.949	22.988	-11.088	-11.088	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.019	25.634	0.643	0.643	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	-0.001	25.153	-0.530	-0.530	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.018	21.047	0.800	0.800	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.008	24.465	0.206	0.206	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.873	0.935	23.062	12.141	12.141	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.017	23.245	-0.531	-0.531	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.008	21.851	0.502	0.502	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.895	0.914	24.801	9.247	9.247	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.050	21.146	-0.409	-0.409	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.974	22.241	11.249	11.249	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.008	18.352	-0.539	-0.539	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.008	19.007	0.591	0.591	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.819	0.885	13.949	18.115	18.115	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.021	15.375	0.863	0.863	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.016	19.008	-0.712	-0.712	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.014	0.006	18.469	-0.210	-0.210	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.009	18.832	0.713	0.713	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.013	19.422	0.621	0.621	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.033	17.350	-0.758	-0.758	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.002	11.174	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.003	0.009	15.173	0.167	0.167	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.009	8.436	-0.561	-0.561	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.011	11.820	0.884	0.884	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.070	0.059	8.375	-1.290	-1.290	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.058	-0.013	8.523	2.053	2.053	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.025	6.340	-2.294	-2.294	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	0.006	10.367	0.233	0.233	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.011	12.055	1.105	1.105	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.018	13.593	1.294	1.294	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.013	13.037	-0.845	-0.845	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.098	-0.047	10.950	0.353	0.353	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.034	0.005	12.630	0.799	0.799	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	12.714	-0.859	-0.859	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	-0.006	7.399	0.453	0.453	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.021	13.865	-0.791	-0.791	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.010	11.234	-0.504	-0.504	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.014	0.007	13.898	0.714	0.714	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.025	12.606	-1.174	-1.174	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.707	0.803	13.818	15.595	15.595	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.010	16.251	-0.551	-0.551	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.011	15.270	-0.461	-0.461	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.030	14.175	-1.200	-1.200	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.015	10.812	-1.723	-1.723	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.012	7.968	1.442	1.442	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.946	9.181	13.915	13.915	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.001	7.402	1.073	1.073	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.029	7.293	0.844	0.844	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.028	-0.011	2.319	-1.319	0.100	0.459	-0.535	-1.343	0.001
141	A	141	LEU	0	0.074	0.052	3.030	-0.101	2.032	1.425	-1.084	-2.474	0.001
142	A	142	ASN	0	0.050	0.013	3.600	-7.174	-4.291	0.304	-0.706	-2.482	0.006
143	A	143	GLY	0	0.047	0.028	4.507	1.375	1.682	0.009	-0.059	-0.257	0.001
144	A	144	SER	0	-0.033	-0.024	3.220	-2.987	-2.051	0.060	-0.344	-0.652	0.000
145	A	145	CYS	0	-0.036	0.009	1.672	-1.052	-7.093	15.174	-4.068	-5.065	0.029
146	A	146	GLY	0	0.047	0.012	4.223	2.796	2.959	0.002	-0.062	-0.103	0.000
147	A	147	SER	0	-0.030	-0.019	6.816	3.386	3.386	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.035	-0.024	8.386	-1.651	-1.651	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.011	-0.019	11.125	0.691	0.691	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.036	12.749	0.215	0.215	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.015	16.498	0.600	0.600	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.021	19.890	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.954	22.982	-9.760	-9.760	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.072	0.034	26.628	0.100	0.100	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.919	27.413	-9.664	-9.664	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.024	-0.008	24.836	-0.219	-0.219	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.004	19.278	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.012	20.916	0.025	0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.004	15.619	-0.285	-0.285	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.023	0.014	14.671	0.271	0.271	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.004	0.038	7.071	-1.275	-1.275	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.049	8.133	0.377	0.377	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	-0.012	1.992	-14.565	-19.050	12.513	-3.010	-5.019	-0.038
164	A	164	HIS	0	-0.002	-0.001	4.018	-7.748	-7.122	0.002	-0.077	-0.552	0.000
165	A	165	MET	0	-0.047	-0.025	2.032	-32.532	-26.555	10.417	-6.177	-10.218	-0.008
166	A	166	GLU	-1	-0.823	-0.880	2.091	-37.313	-34.094	6.552	-0.781	-8.991	-0.001
167	A	167	LEU	0	-0.030	-0.012	3.812	-4.336	-3.530	0.013	-0.159	-0.659	0.000
168	A	168	PRO	0	0.003	-0.012	6.496	1.529	1.529	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.018	8.259	0.816	0.816	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.023	5.790	1.351	1.351	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.002	6.802	0.990	0.990	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.008	-0.018	3.786	-2.465	-1.838	0.004	-0.106	-0.525	0.000
173	A	173	ALA	0	0.035	0.013	6.206	2.415	2.415	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.029	-0.029	5.906	-4.909	-4.909	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.001	8.027	0.934	0.934	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.692	-0.831	10.609	-18.925	-18.925	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.015	12.931	-1.645	-1.645	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.928	-0.953	15.081	-15.154	-15.154	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.004	11.232	-0.157	-0.157	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.002	-0.010	10.651	-2.085	-2.085	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.010	4.266	-0.204	-0.071	0.000	-0.008	-0.125	0.000
182	A	182	TYR	0	-0.040	-0.009	10.320	2.967	2.967	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.012	11.473	-1.548	-1.548	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.021	12.512	-0.284	-0.284	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.037	-0.007	7.392	-0.692	-0.692	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.055	0.034	6.074	1.256	1.256	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.692	-0.803	2.466	-50.606	-50.422	1.574	-0.373	-1.385	-0.003
188	A	188	ARG	1	0.877	0.921	2.569	28.795	27.934	3.197	-0.045	-2.291	-0.015
189	A	189	GLN	0	0.002	0.006	2.446	-16.133	-14.335	3.301	-0.974	-4.125	-0.023
190	A	190	THR	0	-0.006	-0.009	3.580	10.073	10.264	0.014	-0.001	-0.203	0.000
191	A	191	ALA	0	-0.007	-0.011	6.104	-2.266	-2.266	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.020	5.115	4.357	4.357	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.005	9.241	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.015	12.489	-0.331	-0.331	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.004	13.799	0.828	0.828	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.010	17.426	-0.461	-0.461	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.808	-0.876	16.965	-15.324	-15.324	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.033	-0.041	18.946	0.219	0.219	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.003	20.880	-0.402	-0.402	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.008	18.897	0.317	0.317	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.032	23.459	0.177	0.177	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.008	26.092	0.283	0.283	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.004	21.509	0.543	0.543	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.022	25.310	0.211	0.211	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.001	27.020	0.278	0.278	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.022	27.245	0.282	0.282	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.016	26.167	0.268	0.268	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.000	28.284	0.219	0.219	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.026	31.627	0.190	0.190	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.012	29.539	0.223	0.223	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.019	-0.010	31.354	0.180	0.180	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.025	0.019	32.741	0.224	0.224	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.015	-0.004	33.730	0.257	0.257	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.037	32.123	0.230	0.230	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.029	-0.007	35.187	0.069	0.069	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.830	-0.902	33.057	-7.836	-7.836	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.857	0.897	35.952	6.885	6.885	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.036	-0.024	33.440	0.177	0.177	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.001	34.387	0.099	0.099	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.005	37.722	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.010	39.910	0.212	0.212	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.949	42.355	5.995	5.995	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.034	-0.012	42.291	0.161	0.161	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.006	42.287	-0.110	-0.110	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.043	38.403	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.010	41.116	0.052	0.052	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.039	35.727	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	0.000	37.279	-0.274	-0.274	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.877	38.651	-7.476	-7.476	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.010	31.777	-0.131	-0.131	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.008	33.523	-0.343	-0.343	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	0.005	34.042	-0.221	-0.221	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.003	34.050	-0.153	-0.153	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.003	30.481	-0.197	-0.197	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.013	30.086	-0.327	-0.327	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.962	30.449	8.328	8.328	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.025	29.240	0.023	0.023	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.007	24.872	-0.330	-0.330	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.003	25.134	-0.357	-0.357	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.892	23.939	-12.047	-12.047	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.002	26.816	0.401	0.401	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.008	29.551	-0.214	-0.214	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.024	-0.004	31.190	0.273	0.273	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.035	33.600	0.053	0.053	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.840	-0.911	31.926	-9.055	-9.055	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.021	-0.007	27.524	0.198	0.198	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.015	-0.009	31.730	0.036	0.036	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.909	35.156	-7.892	-7.892	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.031	29.120	0.069	0.069	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.013	30.450	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.033	33.616	0.190	0.190	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.028	-0.029	34.643	0.195	0.195	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.024	30.832	0.104	0.104	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.030	35.567	0.200	0.200	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.010	38.406	0.183	0.183	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.012	36.128	0.030	0.030	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.066	-0.061	37.023	0.144	0.144	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.017	0.023	40.084	0.139	0.139	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.002	38.831	0.099	0.099	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.064	39.468	-0.206	-0.206	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.024	35.234	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.011	37.273	-0.140	-0.140	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.779	-0.871	39.405	-6.823	-6.823	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.011	34.450	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.036	34.984	-0.216	-0.216	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.022	36.058	-0.107	-0.107	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.010	36.708	0.064	0.064	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	-0.002	30.055	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.852	0.928	33.835	7.287	7.287	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.840	-0.934	35.847	-7.304	-7.304	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	0.002	32.338	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.011	29.507	-0.108	-0.108	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.105	-0.049	32.612	-0.100	-0.100	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.054	35.681	0.179	0.179	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.032	32.058	0.031	0.031	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.020	28.906	0.274	0.274	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.044	32.771	0.272	0.272	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.008	32.093	0.173	0.173	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.958	33.104	7.367	7.367	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.012	29.048	-0.156	-0.156	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.013	29.809	0.285	0.285	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.023	28.435	-0.301	-0.301	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.001	27.615	-0.286	-0.286	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.022	23.805	-0.175	-0.175	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	0.003	25.590	0.312	0.312	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.018	21.015	0.088	0.088	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.007	-0.011	25.717	0.110	0.110	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.793	-0.871	21.510	-11.778	-11.778	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.810	20.189	-12.460	-12.460	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.872	15.731	-15.311	-15.311	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.012	19.949	-0.168	-0.168	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.026	0.019	21.926	0.387	0.387	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.003	24.489	0.205	0.205	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.004	0.009	25.903	0.243	0.243	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.729	-0.803	22.157	-11.547	-11.547	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	0.000	25.432	0.164	0.164	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.068	0.033	28.284	0.238	0.238	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.974	23.314	11.026	11.026	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.017	24.699	0.398	0.398	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.042	28.557	0.200	0.200	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.060	31.794	0.253	0.253	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.026	-0.003	31.051	0.183	0.183	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.065	-0.038	29.345	0.065	0.065	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.959	28.802	-9.463	-9.463	0.000	0.000	0.000	0.000
305	A	544	HOH	0	-0.056	-0.054	22.278	0.121	0.121	0.000	0.000	0.000	0.000
306	A	553	HOH	0	-0.026	-0.033	20.637	-0.086	-0.086	0.000	0.000	0.000	0.000
307	A	555	HOH	0	-0.007	-0.025	23.048	-0.194	-0.194	0.000	0.000	0.000	0.000
308	A	556	HOH	0	-0.060	-0.050	15.553	0.248	0.248	0.000	0.000	0.000	0.000
309	A	564	HOH	0	-0.045	-0.034	43.576	0.030	0.030	0.000	0.000	0.000	0.000
310	A	571	HOH	0	-0.007	-0.029	11.261	-0.315	-0.315	0.000	0.000	0.000	0.000
311	A	587	HOH	0	-0.023	-0.036	20.341	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	592	HOH	0	-0.038	-0.043	13.378	-0.390	-0.390	0.000	0.000	0.000	0.000
313	A	598	HOH	0	-0.010	-0.008	21.131	0.214	0.214	0.000	0.000	0.000	0.000
314	A	616	HOH	0	-0.006	-0.004	21.564	0.197	0.197	0.000	0.000	0.000	0.000
315	A	618	HOH	0	-0.053	-0.045	22.571	0.034	0.034	0.000	0.000	0.000	0.000
316	A	620	HOH	0	-0.001	-0.003	12.010	-0.447	-0.447	0.000	0.000	0.000	0.000
317	A	621	HOH	0	-0.024	-0.048	24.147	-0.145	-0.145	0.000	0.000	0.000	0.000
318	A	627	HOH	0	-0.038	-0.047	4.769	-1.438	-1.399	0.000	-0.002	-0.036	0.000
319	A	645	HOH	0	-0.011	-0.006	20.868	0.297	0.297	0.000	0.000	0.000	0.000
320	A	651	HOH	0	-0.017	-0.026	10.513	-0.923	-0.923	0.000	0.000	0.000	0.000
321	A	659	HOH	0	-0.006	-0.003	23.523	0.117	0.117	0.000	0.000	0.000	0.000
322	A	666	HOH	0	-0.031	-0.033	8.922	-0.253	-0.253	0.000	0.000	0.000	0.000
323	A	669	HOH	0	-0.015	-0.012	23.271	0.108	0.108	0.000	0.000	0.000	0.000
324	A	673	HOH	0	0.029	0.023	25.921	0.134	0.134	0.000	0.000	0.000	0.000
325	A	677	HOH	0	-0.003	-0.009	25.196	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	678	HOH	0	-0.020	-0.017	43.789	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	694	HOH	0	0.024	0.020	25.243	-0.219	-0.219	0.000	0.000	0.000	0.000
328	A	701	HOH	0	0.004	-0.008	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	724	HOH	0	0.033	0.020	41.128	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	725	HOH	0	0.014	0.003	27.675	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:404:T67 )