FMO DATABASE

FMODB ID: KR453

Calculation Name: 7AK4-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(aziridin-1-yl)-2,4-dinitrobenzamide

ligand 3-letter code: CB1

PDB ID: 7AK4

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	307
LigandResidueName	CB1
LigandFragmentNumber	307
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4363464.151826
FMO2-HF: Nuclear repulsion	4240461.713266
FMO2-HF: Total energy	-123002.43856
FMO2-MP2: Total energy	-123349.230938

3D Structure

Snapshot

Ligand structure

CB1

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.
-75.460	-54.455	44.417	-18.479	-46.943	0.007

Interactive mode: IFIE and PIEDA for fragment #307(:401:CB1 )

Summations of interaction energy for fragment #307(:401:CB1 )

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.
-75.46	-54.455	44.417	-18.479	-46.943	-0.007

Interaction energy analysis for fragmet #307(:401:CB1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.015

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.	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	1	SER	0	-0.030	-0.013	38.957	0.003	0.003	0.000	0.000	0.000	0.000
2	2	GLY	0	-0.008	-0.002	36.443	-0.013	-0.013	0.000	0.000	0.000	0.000
3	3	PHE	0	0.034	0.008	30.044	0.007	0.007	0.000	0.000	0.000	0.000
4	4	ARG	1	0.928	0.959	27.762	0.359	0.359	0.000	0.000	0.000	0.000
5	5	LYS	1	0.901	0.955	22.664	0.405	0.405	0.000	0.000	0.000	0.000
6	6	MET	0	-0.039	-0.019	26.603	-0.026	-0.026	0.000	0.000	0.000	0.000
7	7	ALA	0	0.029	0.024	23.900	0.008	0.008	0.000	0.000	0.000	0.000
8	8	PHE	0	-0.028	-0.022	25.007	0.030	0.030	0.000	0.000	0.000	0.000
9	9	PRO	0	0.009	0.003	26.090	-0.035	-0.035	0.000	0.000	0.000	0.000
10	10	SER	0	0.017	-0.030	23.611	0.017	0.017	0.000	0.000	0.000	0.000
11	11	GLY	0	0.040	0.031	24.977	-0.001	-0.001	0.000	0.000	0.000	0.000
12	12	LYS	1	0.836	0.892	26.910	0.147	0.147	0.000	0.000	0.000	0.000
13	13	VAL	0	0.021	0.014	20.365	0.021	0.021	0.000	0.000	0.000	0.000
14	14	GLU	-1	-0.849	-0.903	22.308	-0.426	-0.426	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.071	-0.027	23.482	-0.013	-0.013	0.000	0.000	0.000	0.000
16	16	CYS	0	-0.027	-0.011	21.870	0.038	0.038	0.000	0.000	0.000	0.000
17	17	MET	0	-0.055	-0.002	16.058	0.040	0.040	0.000	0.000	0.000	0.000
18	18	VAL	0	0.003	0.000	18.060	-0.002	-0.002	0.000	0.000	0.000	0.000
19	19	GLN	0	-0.031	-0.014	15.585	-0.057	-0.057	0.000	0.000	0.000	0.000
20	20	VAL	0	-0.004	-0.013	13.713	0.097	0.097	0.000	0.000	0.000	0.000
21	21	THR	0	0.041	0.026	13.207	-0.171	-0.171	0.000	0.000	0.000	0.000
22	22	CYS	0	-0.043	0.003	12.382	0.172	0.172	0.000	0.000	0.000	0.000
23	23	GLY	0	-0.018	-0.003	12.623	-0.096	-0.096	0.000	0.000	0.000	0.000
24	24	THR	0	-0.012	-0.029	10.841	0.021	0.021	0.000	0.000	0.000	0.000
25	25	THR	0	-0.027	0.012	7.406	-0.384	-0.384	0.000	0.000	0.000	0.000
26	26	THR	0	-0.003	-0.013	10.065	0.273	0.273	0.000	0.000	0.000	0.000
27	27	LEU	0	-0.036	-0.018	7.447	-0.324	-0.324	0.000	0.000	0.000	0.000
28	28	ASN	0	-0.085	-0.038	10.895	0.140	0.140	0.000	0.000	0.000	0.000
29	29	GLY	0	0.048	0.012	12.938	0.127	0.127	0.000	0.000	0.000	0.000
30	30	LEU	0	-0.010	-0.004	15.518	-0.065	-0.065	0.000	0.000	0.000	0.000
31	31	TRP	0	-0.032	-0.028	18.061	0.044	0.044	0.000	0.000	0.000	0.000
32	32	LEU	0	-0.003	0.003	21.003	-0.026	-0.026	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.789	-0.893	23.768	0.034	0.034	0.000	0.000	0.000	0.000
34	34	ASP	-1	-0.848	-0.908	26.095	0.019	0.019	0.000	0.000	0.000	0.000
35	35	VAL	0	-0.012	0.003	20.170	0.022	0.022	0.000	0.000	0.000	0.000
36	36	VAL	0	0.004	-0.003	17.417	-0.034	-0.034	0.000	0.000	0.000	0.000
37	37	TYR	0	-0.003	0.002	15.756	0.077	0.077	0.000	0.000	0.000	0.000
38	38	CYS	0	0.038	0.016	12.138	-0.146	-0.146	0.000	0.000	0.000	0.000
39	39	PRO	0	0.053	0.035	7.278	0.116	0.116	0.000	0.000	0.000	0.000
40	40	ARG	1	0.827	0.873	8.233	-2.473	-2.473	0.000	0.000	0.000	0.000
41	41	HIS	0	-0.049	-0.032	3.035	-3.792	-2.335	0.182	-0.414	-1.225	0.004
42	42	VAL	0	0.047	0.018	6.981	-0.688	-0.688	0.000	0.000	0.000	0.000
43	43	ILE	0	-0.055	-0.038	9.169	-0.314	-0.314	0.000	0.000	0.000	0.000
44	44	CYS	0	-0.083	-0.023	6.479	0.101	0.101	0.000	0.000	0.000	0.000
45	45	THR	0	-0.001	-0.022	7.814	-0.569	-0.569	0.000	0.000	0.000	0.000
46	46	SER	0	0.029	-0.017	5.404	-0.468	-0.468	0.000	0.000	0.000	0.000
47	47	GLU	-1	-0.969	-0.983	5.793	-0.703	-0.703	0.000	0.000	0.000	0.000
48	48	ASP	-1	-0.814	-0.883	8.014	0.492	0.492	0.000	0.000	0.000	0.000
49	49	MET	0	-0.009	-0.007	2.600	-1.476	-0.059	3.202	-1.007	-3.612	0.007
50	50	LEU	0	0.009	0.013	4.755	2.077	2.261	-0.001	-0.003	-0.181	0.000
51	51	ASN	0	-0.057	-0.040	7.085	1.337	1.337	0.000	0.000	0.000	0.000
52	52	PRO	0	0.031	0.045	5.585	-0.479	-0.479	0.000	0.000	0.000	0.000
53	53	ASN	0	-0.010	-0.009	8.738	0.289	0.289	0.000	0.000	0.000	0.000
54	54	TYR	0	-0.007	-0.056	4.816	-0.788	-0.747	-0.001	-0.002	-0.038	0.000
55	55	GLU	-1	-0.874	-0.945	11.616	0.619	0.619	0.000	0.000	0.000	0.000
56	56	ASP	-1	-0.841	-0.913	14.762	0.654	0.654	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.105	-0.072	10.550	-0.129	-0.129	0.000	0.000	0.000	0.000
58	58	LEU	0	-0.001	-0.008	14.550	-0.145	-0.145	0.000	0.000	0.000	0.000
59	59	ILE	0	0.024	0.025	16.004	-0.092	-0.092	0.000	0.000	0.000	0.000
60	60	ARG	1	0.859	0.942	15.289	-0.387	-0.387	0.000	0.000	0.000	0.000
61	61	LYS	1	0.853	0.954	13.171	-0.043	-0.043	0.000	0.000	0.000	0.000
62	62	SER	0	0.029	0.011	18.895	0.036	0.036	0.000	0.000	0.000	0.000
63	63	ASN	0	0.021	0.010	20.580	0.001	0.001	0.000	0.000	0.000	0.000
64	64	HIS	0	0.025	0.015	21.555	-0.012	-0.012	0.000	0.000	0.000	0.000
65	65	ASN	0	-0.032	-0.018	18.035	0.001	0.001	0.000	0.000	0.000	0.000
66	66	PHE	0	0.003	0.000	14.330	-0.053	-0.053	0.000	0.000	0.000	0.000
67	67	LEU	0	-0.030	-0.005	17.377	0.019	0.019	0.000	0.000	0.000	0.000
68	68	VAL	0	0.052	0.016	17.722	-0.050	-0.050	0.000	0.000	0.000	0.000
69	69	GLN	0	-0.023	-0.008	19.426	0.025	0.025	0.000	0.000	0.000	0.000
70	70	ALA	0	0.065	0.034	20.564	-0.034	-0.034	0.000	0.000	0.000	0.000
71	71	GLY	0	0.024	0.020	22.530	0.019	0.019	0.000	0.000	0.000	0.000
72	72	ASN	0	-0.033	-0.037	23.677	-0.039	-0.039	0.000	0.000	0.000	0.000
73	73	VAL	0	-0.016	0.007	26.121	0.012	0.012	0.000	0.000	0.000	0.000
74	74	GLN	0	-0.002	-0.005	21.803	-0.016	-0.016	0.000	0.000	0.000	0.000
75	75	LEU	0	0.007	0.008	22.634	0.024	0.024	0.000	0.000	0.000	0.000
76	76	ARG	1	0.895	0.956	24.170	0.091	0.091	0.000	0.000	0.000	0.000
77	77	VAL	0	0.033	0.016	20.755	0.018	0.018	0.000	0.000	0.000	0.000
78	78	ILE	0	-0.047	-0.042	24.068	0.002	0.002	0.000	0.000	0.000	0.000
79	79	GLY	0	-0.012	-0.004	23.947	0.017	0.017	0.000	0.000	0.000	0.000
80	80	HIS	0	-0.018	-0.011	18.189	0.002	0.002	0.000	0.000	0.000	0.000
81	81	SER	0	-0.023	-0.002	18.756	0.017	0.017	0.000	0.000	0.000	0.000
82	82	MET	0	0.012	0.023	13.218	0.091	0.091	0.000	0.000	0.000	0.000
83	83	GLN	0	0.049	0.034	15.327	-0.094	-0.094	0.000	0.000	0.000	0.000
84	84	ASN	0	-0.033	-0.015	14.113	0.056	0.056	0.000	0.000	0.000	0.000
85	85	CYS	0	-0.031	-0.021	8.487	0.000	0.000	0.000	0.000	0.000	0.000
86	86	VAL	0	-0.016	0.003	9.809	0.133	0.133	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.012	-0.008	12.317	-0.012	-0.012	0.000	0.000	0.000	0.000
88	88	LYS	1	0.865	0.933	14.466	-0.436	-0.436	0.000	0.000	0.000	0.000
89	89	LEU	0	-0.012	-0.035	16.411	0.005	0.005	0.000	0.000	0.000	0.000
90	90	LYS	1	0.866	0.946	19.775	-0.087	-0.087	0.000	0.000	0.000	0.000
91	91	VAL	0	-0.001	-0.016	22.657	-0.015	-0.015	0.000	0.000	0.000	0.000
92	92	ASP	-1	-0.889	-0.953	25.299	-0.072	-0.072	0.000	0.000	0.000	0.000
93	93	THR	0	-0.047	-0.013	27.979	-0.001	-0.001	0.000	0.000	0.000	0.000
94	94	ALA	0	0.028	0.001	27.628	0.000	0.000	0.000	0.000	0.000	0.000
95	95	ASN	0	-0.028	-0.020	24.652	-0.025	-0.025	0.000	0.000	0.000	0.000
96	96	PRO	0	-0.007	-0.005	27.801	0.010	0.010	0.000	0.000	0.000	0.000
97	97	LYS	1	0.899	0.947	27.671	0.266	0.266	0.000	0.000	0.000	0.000
98	98	THR	0	0.012	0.019	26.142	-0.010	-0.010	0.000	0.000	0.000	0.000
99	99	PRO	0	-0.040	0.002	26.043	0.009	0.009	0.000	0.000	0.000	0.000
100	100	LYS	1	0.884	0.915	28.268	0.063	0.063	0.000	0.000	0.000	0.000
101	101	TYR	0	-0.044	-0.050	23.600	-0.013	-0.013	0.000	0.000	0.000	0.000
102	102	LYS	1	0.957	0.970	25.120	-0.013	-0.013	0.000	0.000	0.000	0.000
103	103	PHE	0	0.018	0.016	20.264	-0.028	-0.028	0.000	0.000	0.000	0.000
104	104	VAL	0	-0.013	-0.010	21.106	0.013	0.013	0.000	0.000	0.000	0.000
105	105	ARG	1	0.824	0.889	14.919	-0.665	-0.665	0.000	0.000	0.000	0.000
106	106	ILE	0	-0.041	-0.019	18.325	-0.006	-0.006	0.000	0.000	0.000	0.000
107	107	GLN	0	0.052	0.019	20.037	0.078	0.078	0.000	0.000	0.000	0.000
108	108	PRO	0	-0.007	-0.012	18.108	-0.054	-0.054	0.000	0.000	0.000	0.000
109	109	GLY	0	0.053	0.014	19.755	0.006	0.006	0.000	0.000	0.000	0.000
110	110	GLN	0	-0.093	-0.039	21.783	-0.053	-0.053	0.000	0.000	0.000	0.000
111	111	THR	0	-0.003	-0.022	21.087	-0.017	-0.017	0.000	0.000	0.000	0.000
112	112	PHE	0	-0.026	-0.003	15.659	0.038	0.038	0.000	0.000	0.000	0.000
113	113	SER	0	0.031	0.007	20.901	-0.055	-0.055	0.000	0.000	0.000	0.000
114	114	VAL	0	-0.019	-0.005	15.220	0.058	0.058	0.000	0.000	0.000	0.000
115	115	LEU	0	0.013	0.014	17.762	-0.027	-0.027	0.000	0.000	0.000	0.000
116	116	ALA	0	0.024	0.019	15.083	-0.012	-0.012	0.000	0.000	0.000	0.000
117	117	CYS	0	-0.039	0.000	14.800	0.109	0.109	0.000	0.000	0.000	0.000
118	118	TYR	0	0.070	0.037	10.912	-0.270	-0.270	0.000	0.000	0.000	0.000
119	119	ASN	0	-0.001	-0.006	13.664	0.063	0.063	0.000	0.000	0.000	0.000
120	120	GLY	0	0.029	0.009	15.493	0.098	0.098	0.000	0.000	0.000	0.000
121	121	SER	0	-0.064	-0.024	17.582	0.108	0.108	0.000	0.000	0.000	0.000
122	122	PRO	0	0.018	-0.005	18.165	-0.105	-0.105	0.000	0.000	0.000	0.000
123	123	SER	0	-0.075	-0.046	17.289	-0.056	-0.056	0.000	0.000	0.000	0.000
124	124	GLY	0	0.016	0.003	19.317	0.025	0.025	0.000	0.000	0.000	0.000
125	125	VAL	0	-0.028	-0.011	19.866	-0.021	-0.021	0.000	0.000	0.000	0.000
126	126	TYR	0	0.002	0.006	14.678	0.023	0.023	0.000	0.000	0.000	0.000
127	127	GLN	0	0.070	0.045	20.566	-0.004	-0.004	0.000	0.000	0.000	0.000
128	128	CYS	0	-0.043	-0.008	16.577	-0.110	-0.110	0.000	0.000	0.000	0.000
129	129	ALA	0	0.075	0.027	17.992	0.087	0.087	0.000	0.000	0.000	0.000
130	130	MET	0	-0.058	0.017	14.510	-0.040	-0.040	0.000	0.000	0.000	0.000
131	131	ARG	1	0.730	0.812	14.437	0.214	0.214	0.000	0.000	0.000	0.000
132	132	PRO	0	0.041	0.007	16.158	0.095	0.095	0.000	0.000	0.000	0.000
133	133	ASN	0	-0.089	-0.022	12.558	0.003	0.003	0.000	0.000	0.000	0.000
134	134	PHE	0	-0.028	-0.036	12.057	0.193	0.193	0.000	0.000	0.000	0.000
135	135	THR	0	-0.004	0.007	8.653	0.001	0.001	0.000	0.000	0.000	0.000
136	136	ILE	0	-0.006	-0.012	11.079	0.086	0.086	0.000	0.000	0.000	0.000
137	137	LYS	1	0.880	0.931	11.356	0.150	0.150	0.000	0.000	0.000	0.000
138	138	GLY	0	0.003	0.002	11.587	0.185	0.185	0.000	0.000	0.000	0.000
139	139	SER	0	-0.009	-0.010	12.431	-0.181	-0.181	0.000	0.000	0.000	0.000
140	140	PHE	0	-0.036	-0.018	9.506	0.431	0.431	0.000	0.000	0.000	0.000
141	141	LEU	0	0.072	0.045	9.048	-0.612	-0.612	0.000	0.000	0.000	0.000
142	142	ASN	0	0.015	0.009	4.484	0.924	0.948	-0.001	-0.003	-0.020	0.000
143	143	GLY	0	0.071	0.031	7.104	0.520	0.520	0.000	0.000	0.000	0.000
144	144	SER	0	-0.041	-0.038	8.873	0.495	0.495	0.000	0.000	0.000	0.000
145	145	CYS	0	-0.041	0.000	5.670	0.002	0.002	0.000	0.000	0.000	0.000
146	146	GLY	0	0.056	0.014	8.700	-0.048	-0.048	0.000	0.000	0.000	0.000
147	147	SER	0	-0.054	-0.026	11.191	0.041	0.041	0.000	0.000	0.000	0.000
148	148	VAL	0	0.004	-0.001	12.773	0.084	0.084	0.000	0.000	0.000	0.000
149	149	GLY	0	-0.014	-0.023	15.392	-0.109	-0.109	0.000	0.000	0.000	0.000
150	150	PHE	0	-0.050	-0.034	17.420	0.083	0.083	0.000	0.000	0.000	0.000
151	151	ASN	0	0.045	0.006	20.911	-0.059	-0.059	0.000	0.000	0.000	0.000
152	152	ILE	0	-0.040	-0.019	24.430	0.014	0.014	0.000	0.000	0.000	0.000
153	153	ASP	-1	-0.919	-0.949	27.681	-0.047	-0.047	0.000	0.000	0.000	0.000
154	154	TYR	0	0.008	-0.005	30.995	0.009	0.009	0.000	0.000	0.000	0.000
155	155	ASP	-1	-0.751	-0.856	32.238	-0.074	-0.074	0.000	0.000	0.000	0.000
156	156	CYS	0	-0.082	-0.023	28.099	0.008	0.008	0.000	0.000	0.000	0.000
157	157	VAL	0	-0.009	-0.005	23.389	-0.007	-0.007	0.000	0.000	0.000	0.000
158	158	SER	0	-0.034	-0.007	24.125	0.036	0.036	0.000	0.000	0.000	0.000
159	159	PHE	0	0.035	-0.011	18.938	-0.025	-0.025	0.000	0.000	0.000	0.000
160	160	CYS	0	0.044	0.024	18.176	0.032	0.032	0.000	0.000	0.000	0.000
161	161	TYR	0	-0.024	0.015	10.097	0.149	0.149	0.000	0.000	0.000	0.000
162	162	MET	0	0.031	0.034	10.499	-0.043	-0.043	0.000	0.000	0.000	0.000
163	163	HIS	0	0.013	0.011	8.064	0.869	0.869	0.000	0.000	0.000	0.000
164	164	HIS	0	-0.024	-0.014	4.652	0.392	0.580	-0.001	-0.008	-0.180	0.000
165	165	MET	0	-0.031	-0.009	2.575	-4.671	-5.003	9.885	-2.714	-6.838	-0.002
166	166	GLU	-1	-0.840	-0.895	3.627	-8.399	-6.540	0.013	-0.538	-1.335	0.000
167	167	LEU	0	-0.004	0.013	1.872	-21.578	-20.810	11.159	-5.172	-6.754	-0.045
168	168	PRO	0	0.023	-0.002	2.435	-9.589	-6.051	2.459	-1.373	-4.624	0.016
169	169	THR	0	-0.045	-0.027	3.217	0.761	0.835	0.053	0.144	-0.270	0.000
170	170	GLY	0	0.013	0.017	5.457	0.742	0.742	0.000	0.000	0.000	0.000
171	171	VAL	0	-0.037	0.006	6.922	0.478	0.478	0.000	0.000	0.000	0.000
172	172	HIS	0	-0.026	-0.036	6.372	-0.285	-0.285	0.000	0.000	0.000	0.000
173	173	ALA	0	0.049	0.017	6.412	0.727	0.727	0.000	0.000	0.000	0.000
174	174	GLY	0	0.048	0.008	7.427	-0.063	-0.063	0.000	0.000	0.000	0.000
175	175	THR	0	-0.027	-0.002	9.063	0.155	0.155	0.000	0.000	0.000	0.000
176	176	ASP	-1	-0.715	-0.833	11.537	0.398	0.398	0.000	0.000	0.000	0.000
177	177	LEU	0	-0.022	-0.026	14.089	0.070	0.070	0.000	0.000	0.000	0.000
178	178	GLU	-1	-0.972	-0.973	16.354	0.398	0.398	0.000	0.000	0.000	0.000
179	179	GLY	0	-0.001	-0.001	12.552	0.060	0.060	0.000	0.000	0.000	0.000
180	180	ASN	0	-0.019	-0.015	12.184	0.294	0.294	0.000	0.000	0.000	0.000
181	181	PHE	0	0.057	0.020	5.434	-0.165	-0.165	0.000	0.000	0.000	0.000
182	182	TYR	0	-0.024	-0.013	11.399	-0.031	-0.031	0.000	0.000	0.000	0.000
183	183	GLY	0	0.008	-0.005	11.324	0.067	0.067	0.000	0.000	0.000	0.000
184	184	PRO	0	-0.059	-0.036	9.652	-0.040	-0.040	0.000	0.000	0.000	0.000
185	185	PHE	0	-0.023	-0.005	5.903	0.290	0.290	0.000	0.000	0.000	0.000
186	186	VAL	0	0.014	0.002	5.249	-0.243	-0.243	0.000	0.000	0.000	0.000
187	187	ASP	-1	-0.693	-0.812	3.526	0.229	1.449	0.033	-0.441	-0.812	0.000
188	188	ARG	1	0.903	0.956	2.640	-4.219	-2.458	1.737	-0.829	-2.669	0.004
189	189	GLN	0	-0.021	-0.012	2.490	-15.372	-8.680	7.870	-3.259	-11.302	-0.008
190	190	THR	0	0.016	0.003	2.053	-6.589	-6.832	3.389	-0.755	-2.392	0.011
191	191	ALA	0	-0.008	0.005	2.951	4.802	5.619	0.780	-0.442	-1.155	-0.002
192	192	GLN	0	0.000	0.004	2.132	-8.722	-7.284	3.660	-1.655	-3.443	0.008
193	193	ALA	0	-0.004	-0.001	4.597	0.235	0.337	-0.001	-0.008	-0.093	0.000
194	194	ALA	0	0.027	0.004	7.185	-0.198	-0.198	0.000	0.000	0.000	0.000
195	195	GLY	0	0.021	0.016	9.229	-0.062	-0.062	0.000	0.000	0.000	0.000
196	196	THR	0	0.002	-0.012	12.944	-0.111	-0.111	0.000	0.000	0.000	0.000
197	197	ASP	-1	-0.807	-0.870	14.559	-0.152	-0.152	0.000	0.000	0.000	0.000
198	198	THR	0	0.002	-0.001	16.238	-0.039	-0.039	0.000	0.000	0.000	0.000
199	199	THR	0	-0.005	-0.006	19.596	-0.051	-0.051	0.000	0.000	0.000	0.000
200	200	ILE	0	-0.035	0.001	20.139	0.044	0.044	0.000	0.000	0.000	0.000
201	201	THR	0	0.030	-0.025	23.753	-0.039	-0.039	0.000	0.000	0.000	0.000
202	202	VAL	0	0.018	0.006	26.959	-0.019	-0.019	0.000	0.000	0.000	0.000
203	203	ASN	0	0.001	-0.015	24.069	0.010	0.010	0.000	0.000	0.000	0.000
204	204	VAL	0	0.006	0.027	26.453	-0.020	-0.020	0.000	0.000	0.000	0.000
205	205	LEU	0	-0.009	-0.014	28.811	-0.012	-0.012	0.000	0.000	0.000	0.000
206	206	ALA	0	0.021	0.022	30.550	-0.006	-0.006	0.000	0.000	0.000	0.000
207	207	TRP	0	0.020	0.006	29.424	-0.004	-0.004	0.000	0.000	0.000	0.000
208	208	LEU	0	0.000	-0.002	31.492	-0.008	-0.008	0.000	0.000	0.000	0.000
209	209	TYR	0	-0.015	-0.035	34.305	0.002	0.002	0.000	0.000	0.000	0.000
210	210	ALA	0	0.019	0.012	33.460	-0.002	-0.002	0.000	0.000	0.000	0.000
211	211	ALA	0	-0.003	-0.008	34.402	-0.006	-0.006	0.000	0.000	0.000	0.000
212	212	VAL	0	-0.039	-0.012	36.158	0.000	0.000	0.000	0.000	0.000	0.000
213	213	ILE	0	-0.057	-0.028	37.972	0.001	0.001	0.000	0.000	0.000	0.000
214	214	ASN	0	-0.057	-0.046	36.897	-0.008	-0.008	0.000	0.000	0.000	0.000
215	215	GLY	0	-0.005	0.011	39.428	-0.007	-0.007	0.000	0.000	0.000	0.000
216	216	ASP	-1	-0.836	-0.897	36.207	-0.172	-0.172	0.000	0.000	0.000	0.000
217	217	ARG	1	0.943	0.934	39.002	0.081	0.081	0.000	0.000	0.000	0.000
218	218	TRP	0	-0.038	-0.031	35.164	0.018	0.018	0.000	0.000	0.000	0.000
219	219	PHE	0	0.031	0.022	36.771	0.007	0.007	0.000	0.000	0.000	0.000
220	220	LEU	0	-0.028	0.012	39.221	0.011	0.011	0.000	0.000	0.000	0.000
221	221	ASN	0	0.005	-0.010	40.546	0.004	0.004	0.000	0.000	0.000	0.000
222	222	ARG	1	0.940	0.961	43.988	0.028	0.028	0.000	0.000	0.000	0.000
223	223	PHE	0	-0.049	-0.006	42.166	0.005	0.005	0.000	0.000	0.000	0.000
224	224	THR	0	0.061	-0.001	42.483	0.000	0.000	0.000	0.000	0.000	0.000
225	225	THR	0	-0.055	-0.052	37.953	0.005	0.005	0.000	0.000	0.000	0.000
226	226	THR	0	0.005	-0.002	39.898	0.004	0.004	0.000	0.000	0.000	0.000
227	227	LEU	0	0.091	0.040	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
228	228	ASN	0	-0.001	0.000	35.483	0.009	0.009	0.000	0.000	0.000	0.000
229	229	ASP	-1	-0.843	-0.890	36.039	0.071	0.071	0.000	0.000	0.000	0.000
230	230	PHE	0	0.036	0.017	30.875	0.000	0.000	0.000	0.000	0.000	0.000
231	231	ASN	0	0.027	-0.010	31.742	-0.008	-0.008	0.000	0.000	0.000	0.000
232	232	LEU	0	-0.030	0.005	31.324	0.016	0.016	0.000	0.000	0.000	0.000
233	233	VAL	0	-0.034	-0.016	31.865	0.007	0.007	0.000	0.000	0.000	0.000
234	234	ALA	0	0.017	0.002	28.377	-0.004	-0.004	0.000	0.000	0.000	0.000
235	235	MET	0	0.013	0.001	27.057	0.011	0.011	0.000	0.000	0.000	0.000
236	236	LYS	1	0.907	0.969	26.669	-0.050	-0.050	0.000	0.000	0.000	0.000
237	237	TYR	0	-0.022	-0.018	26.614	0.004	0.004	0.000	0.000	0.000	0.000
238	238	ASN	0	-0.038	-0.010	21.601	0.019	0.019	0.000	0.000	0.000	0.000
239	239	TYR	0	0.017	-0.004	22.745	-0.025	-0.025	0.000	0.000	0.000	0.000
240	240	GLU	-1	-0.890	-0.943	22.447	0.177	0.177	0.000	0.000	0.000	0.000
241	241	PRO	0	-0.036	-0.008	24.996	-0.026	-0.026	0.000	0.000	0.000	0.000
242	242	LEU	0	-0.014	-0.005	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
243	243	THR	0	0.037	-0.007	29.979	0.008	0.008	0.000	0.000	0.000	0.000
244	244	GLN	0	0.003	-0.030	32.649	-0.012	-0.012	0.000	0.000	0.000	0.000
245	245	ASP	-1	-0.859	-0.919	32.045	0.135	0.135	0.000	0.000	0.000	0.000
246	246	HIS	0	0.023	0.016	27.205	-0.019	-0.019	0.000	0.000	0.000	0.000
247	247	VAL	0	-0.056	-0.035	32.473	-0.018	-0.018	0.000	0.000	0.000	0.000
248	248	ASP	-1	-0.817	-0.901	35.958	0.062	0.062	0.000	0.000	0.000	0.000
249	249	ILE	0	-0.048	-0.023	31.037	-0.014	-0.014	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.048	-0.014	32.677	-0.017	-0.017	0.000	0.000	0.000	0.000
251	251	GLY	0	0.051	0.033	36.041	-0.010	-0.010	0.000	0.000	0.000	0.000
252	252	PRO	0	-0.002	-0.012	37.750	-0.007	-0.007	0.000	0.000	0.000	0.000
253	253	LEU	0	0.009	0.008	34.757	-0.008	-0.008	0.000	0.000	0.000	0.000
254	254	SER	0	-0.060	-0.030	39.182	-0.003	-0.003	0.000	0.000	0.000	0.000
255	255	ALA	0	-0.037	-0.027	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
256	256	GLN	0	-0.036	-0.021	40.573	-0.009	-0.009	0.000	0.000	0.000	0.000
257	257	THR	0	-0.031	-0.031	40.691	-0.003	-0.003	0.000	0.000	0.000	0.000
258	258	GLY	0	0.002	0.015	43.814	-0.002	-0.002	0.000	0.000	0.000	0.000
259	259	ILE	0	-0.026	0.002	41.357	0.003	0.003	0.000	0.000	0.000	0.000
260	260	ALA	0	0.065	0.064	41.851	0.001	0.001	0.000	0.000	0.000	0.000
261	261	VAL	0	0.054	0.014	36.578	-0.003	-0.003	0.000	0.000	0.000	0.000
262	262	LEU	0	0.005	0.004	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
263	263	ASP	-1	-0.790	-0.884	39.850	0.006	0.006	0.000	0.000	0.000	0.000
264	264	MET	0	-0.035	0.008	36.062	-0.009	-0.009	0.000	0.000	0.000	0.000
265	265	CYS	0	-0.063	-0.041	35.382	-0.003	-0.003	0.000	0.000	0.000	0.000
266	266	ALA	0	0.001	0.008	36.205	0.002	0.002	0.000	0.000	0.000	0.000
267	267	SER	0	-0.010	-0.019	37.725	-0.002	-0.002	0.000	0.000	0.000	0.000
268	268	LEU	0	-0.013	-0.005	30.293	-0.008	-0.008	0.000	0.000	0.000	0.000
269	269	LYS	1	0.880	0.947	33.631	-0.052	-0.052	0.000	0.000	0.000	0.000
270	270	GLU	-1	-0.861	-0.945	35.078	-0.002	-0.002	0.000	0.000	0.000	0.000
271	271	LEU	0	-0.018	-0.005	33.031	-0.008	-0.008	0.000	0.000	0.000	0.000
272	272	LEU	0	-0.061	-0.019	28.694	-0.011	-0.011	0.000	0.000	0.000	0.000
273	273	GLN	0	-0.113	-0.051	31.989	0.013	0.013	0.000	0.000	0.000	0.000
274	274	ASN	0	-0.065	-0.038	34.608	0.003	0.003	0.000	0.000	0.000	0.000
275	275	GLY	0	0.014	0.025	32.220	-0.012	-0.012	0.000	0.000	0.000	0.000
276	276	MET	0	-0.009	-0.007	31.101	0.006	0.006	0.000	0.000	0.000	0.000
277	277	ASN	0	-0.059	-0.031	34.100	-0.002	-0.002	0.000	0.000	0.000	0.000
278	278	GLY	0	0.034	0.016	33.989	0.001	0.001	0.000	0.000	0.000	0.000
279	279	ARG	1	0.851	0.951	34.947	0.100	0.100	0.000	0.000	0.000	0.000
280	280	THR	0	0.012	-0.010	31.817	-0.003	-0.003	0.000	0.000	0.000	0.000
281	281	ILE	0	-0.012	0.004	32.219	0.018	0.018	0.000	0.000	0.000	0.000
282	282	LEU	0	-0.007	0.007	31.494	-0.019	-0.019	0.000	0.000	0.000	0.000
283	283	GLY	0	-0.042	-0.014	31.082	-0.021	-0.021	0.000	0.000	0.000	0.000
284	284	SER	0	-0.018	-0.016	26.355	-0.029	-0.029	0.000	0.000	0.000	0.000
285	285	ALA	0	0.005	-0.009	27.938	0.029	0.029	0.000	0.000	0.000	0.000
286	286	LEU	0	-0.044	-0.022	22.786	0.018	0.018	0.000	0.000	0.000	0.000
287	287	LEU	0	0.007	-0.016	26.952	-0.003	-0.003	0.000	0.000	0.000	0.000
288	288	GLU	-1	-0.833	-0.887	24.508	-0.372	-0.372	0.000	0.000	0.000	0.000
289	289	ASP	-1	-0.707	-0.832	21.930	-0.140	-0.140	0.000	0.000	0.000	0.000
290	290	GLU	-1	-0.873	-0.923	18.554	-0.421	-0.421	0.000	0.000	0.000	0.000
291	291	PHE	0	-0.032	-0.011	23.282	-0.028	-0.028	0.000	0.000	0.000	0.000
292	292	THR	0	0.032	0.003	25.718	0.030	0.030	0.000	0.000	0.000	0.000
293	293	PRO	0	0.049	-0.003	28.055	-0.015	-0.015	0.000	0.000	0.000	0.000
294	294	PHE	0	0.025	0.020	30.045	-0.009	-0.009	0.000	0.000	0.000	0.000
295	295	ASP	-1	-0.730	-0.827	27.175	-0.155	-0.155	0.000	0.000	0.000	0.000
296	296	VAL	0	-0.010	0.002	30.668	-0.014	-0.014	0.000	0.000	0.000	0.000
297	297	VAL	0	0.052	0.028	33.092	-0.004	-0.004	0.000	0.000	0.000	0.000
298	298	ARG	1	0.806	0.929	28.930	0.122	0.122	0.000	0.000	0.000	0.000
299	299	GLN	0	0.007	-0.022	30.152	-0.007	-0.007	0.000	0.000	0.000	0.000
300	300	CYS	0	-0.057	-0.027	34.473	-0.007	-0.007	0.000	0.000	0.000	0.000
301	301	SER	0	-0.071	-0.051	37.499	0.006	0.006	0.000	0.000	0.000	0.000
302	302	GLY	0	-0.011	0.010	37.637	0.003	0.003	0.000	0.000	0.000	0.000
303	303	VAL	0	-0.038	-0.016	35.089	0.003	0.003	0.000	0.000	0.000	0.000
304	304	THR	0	-0.024	-0.011	35.073	-0.013	-0.013	0.000	0.000	0.000	0.000
305	305	PHE	0	-0.060	-0.038	31.428	0.008	0.008	0.000	0.000	0.000	0.000
306	306	GLN	-1	-0.847	-0.906	33.932	-0.131	-0.131	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #307(:401:CB1 )