FMO DATABASE

FMODB ID: Z232N

Calculation Name: 7MPB-B-Xray89

Preferred Name:
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Target Type:
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Ligand Name: ascorbic acid

ligand 3-letter code: ASC

PDB ID: 7MPB

Chain ID: B

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

Registration Date: 2021-06-02

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	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4566690.265088
FMO2-HF: Nuclear repulsion	4440041.956445
FMO2-HF: Total energy	-126648.308643
FMO2-MP2: Total energy	-127004.908992

3D Structure

Snapshot

Ligand structure

ASC

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.
-86.663	-94.889	69.818	-26.128	-35.467	0.020

Interactive mode: IFIE and PIEDA for fragment #343(B:401:ASC )

Summations of interaction energy for fragment #343(B:401:ASC )

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.
-86.663	-94.889	69.818	-26.128	-35.467	-0.02

Interaction energy analysis for fragmet #343(B:401:ASC )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.033

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	0.002	0.005	34.478	-0.002	-0.002	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.039	-0.016	31.189	0.000	0.000	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.011	-0.004	25.800	0.013	0.013	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.948	0.965	23.723	0.133	0.133	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.892	0.940	18.070	0.278	0.278	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.016	0.026	20.642	0.007	0.007	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.023	0.018	17.723	0.007	0.007	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.019	-0.018	19.453	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.005	-0.005	20.172	0.020	0.020	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.017	-0.022	18.141	0.003	0.003	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.021	0.022	19.967	0.058	0.058	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.825	0.899	22.033	-0.275	-0.275	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.025	0.015	16.268	0.027	0.027	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.813	-0.877	17.523	0.535	0.535	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.070	-0.026	18.462	0.049	0.049	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.012	-0.002	18.132	-0.037	-0.037	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.043	0.013	11.788	0.054	0.054	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.016	-0.007	14.147	-0.114	-0.114	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.015	0.010	10.985	0.380	0.380	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.017	-0.016	10.803	-0.288	-0.288	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.042	0.027	10.161	0.465	0.465	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.042	-0.005	11.181	-0.267	-0.267	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.014	0.014	11.734	0.054	0.054	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.005	-0.008	10.424	-0.042	-0.042	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.052	-0.004	5.994	0.063	0.063	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.009	-0.012	6.950	-0.274	-0.274	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.073	-0.033	5.082	1.090	1.177	-0.001	-0.005	-0.082	0.000
28	B	28	ASN	0	-0.014	-0.013	6.764	-1.586	-1.586	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.012	-0.006	9.267	0.121	0.121	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.003	12.413	-0.079	-0.079	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.023	-0.017	15.278	-0.051	-0.051	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.014	0.017	18.610	-0.049	-0.049	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.778	-0.875	21.550	0.445	0.445	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.822	-0.889	23.839	0.477	0.477	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.009	-0.002	19.796	0.002	0.002	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.005	-0.010	15.135	0.029	0.029	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.046	-0.034	15.481	0.002	0.002	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.033	0.018	10.623	0.073	0.073	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.018	0.011	7.130	-0.335	-0.335	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.828	0.898	10.123	-0.598	-0.598	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.017	-0.016	4.016	-0.802	-0.658	-0.001	-0.015	-0.129	0.000
42	B	42	VAL	0	-0.007	-0.006	8.192	0.099	0.099	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.054	-0.033	9.182	-0.128	-0.128	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.073	-0.013	9.660	-0.198	-0.198	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.025	-0.016	9.526	0.223	0.223	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.005	-0.025	7.511	-0.023	-0.023	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.891	-0.927	9.485	0.208	0.208	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.822	-0.901	12.361	0.463	0.463	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.027	-0.016	6.436	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.009	0.030	10.667	-0.136	-0.136	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.064	-0.045	13.216	-0.101	-0.101	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.015	0.046	11.812	0.007	0.007	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.044	0.009	14.926	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.018	-0.047	10.573	0.088	0.088	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.927	-0.959	16.549	0.326	0.326	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.851	-0.919	19.850	0.287	0.287	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.074	-0.033	14.296	0.015	0.015	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.019	-0.003	17.201	0.048	0.048	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.048	0.037	18.966	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.780	0.889	20.170	-0.347	-0.347	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.873	0.953	14.961	-0.738	-0.738	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.018	0.005	20.362	-0.042	-0.042	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.053	0.024	20.938	0.053	0.053	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.013	-0.006	20.712	0.045	0.045	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.019	-0.023	18.046	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.000	0.009	14.859	0.083	0.083	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.011	-0.004	15.589	-0.081	-0.081	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.026	0.008	14.928	0.144	0.144	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.005	-0.005	15.658	-0.060	-0.060	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.057	0.031	16.315	0.109	0.109	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.015	0.005	18.172	-0.085	-0.085	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.041	-0.027	19.464	0.033	0.033	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.002	0.013	21.643	-0.051	-0.051	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.025	-0.019	20.032	0.043	0.043	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.003	0.007	19.232	-0.051	-0.051	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.890	0.936	20.999	-0.359	-0.359	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.011	0.011	18.786	-0.011	-0.011	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.066	-0.048	22.187	-0.040	-0.040	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.000	-0.007	23.228	-0.046	-0.046	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.016	-0.001	19.494	0.047	0.047	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.010	0.009	20.246	-0.061	-0.061	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.021	0.026	16.880	0.099	0.099	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.005	0.010	18.132	-0.041	-0.041	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.030	-0.004	17.549	0.035	0.035	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.037	0.012	12.280	-0.037	-0.037	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.017	-0.001	12.488	0.239	0.239	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.038	-0.023	14.004	-0.155	-0.155	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.906	0.949	15.656	-0.513	-0.513	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.009	-0.001	15.430	-0.080	-0.080	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.842	0.928	19.265	-0.443	-0.443	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.014	-0.014	20.316	0.002	0.002	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.826	-0.915	23.260	0.410	0.410	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.029	-0.004	25.212	-0.043	-0.043	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.015	-0.004	24.762	0.040	0.040	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.019	-0.024	21.180	-0.064	-0.064	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.004	-0.001	24.536	-0.022	-0.022	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.877	0.940	23.231	-0.452	-0.452	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.028	0.016	23.916	0.043	0.043	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.034	0.004	23.341	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.809	0.851	25.822	-0.252	-0.252	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.018	-0.014	22.229	0.031	0.031	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.971	0.985	22.905	-0.300	-0.300	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.000	0.003	19.650	0.045	0.045	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.014	-0.011	20.689	-0.052	-0.052	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.819	0.879	17.412	-0.312	-0.312	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.050	-0.016	16.180	-0.044	-0.044	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.025	-0.002	19.906	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.016	0.006	18.918	0.016	0.016	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.008	0.001	19.155	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.011	0.004	20.084	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.030	-0.026	17.692	0.013	0.013	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.001	0.003	11.982	0.039	0.039	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.035	0.022	15.612	-0.065	-0.065	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.011	0.012	9.030	0.127	0.127	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.005	0.006	12.463	-0.169	-0.169	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.051	0.040	8.886	0.340	0.340	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.048	-0.002	8.960	-0.451	-0.451	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.045	0.021	5.191	0.453	0.453	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.006	-0.003	8.319	-0.180	-0.180	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.015	0.010	10.189	-0.283	-0.283	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.035	-0.001	12.176	-0.249	-0.249	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.006	-0.015	12.722	0.096	0.096	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.067	-0.032	11.353	-0.162	-0.162	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.023	0.007	13.259	-0.179	-0.179	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.017	-0.003	13.115	0.174	0.174	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.008	0.014	7.677	-0.166	-0.166	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.019	0.018	14.319	0.167	0.167	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.047	-0.008	12.404	-0.044	-0.044	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.050	0.020	14.648	0.090	0.090	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.010	0.029	13.340	-0.058	-0.058	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.716	0.824	13.921	0.302	0.302	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.045	0.017	16.360	0.057	0.057	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.043	0.002	14.816	0.074	0.074	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.015	-0.022	15.401	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.028	-0.014	10.715	0.037	0.037	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.011	0.006	8.333	0.084	0.084	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.877	0.930	9.101	0.556	0.556	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.015	0.019	7.659	0.153	0.153	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.024	-0.021	6.997	-1.056	-1.056	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.036	-0.022	2.581	0.667	1.486	1.716	-0.707	-1.829	0.008
141	B	141	LEU	0	0.076	0.045	2.577	-10.215	-7.861	0.805	-1.144	-2.015	-0.010
142	B	142	ASN	0	0.035	0.000	1.976	-10.347	-7.186	11.229	-5.961	-8.429	-0.026
143	B	143	GLY	0	0.049	0.032	2.012	-1.233	-6.157	6.296	1.793	-3.165	0.027
144	B	144	SER	0	0.007	0.002	3.047	-0.338	1.162	0.109	-0.327	-1.281	0.001
145	B	145	CYS	0	-0.038	0.001	1.914	-5.305	-13.528	18.039	-4.772	-5.044	0.022
146	B	146	GLY	0	0.037	0.002	4.225	-0.723	-0.640	0.001	-0.035	-0.048	0.000
147	B	147	SER	0	-0.045	-0.017	7.026	-0.848	-0.848	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.006	-0.009	8.940	0.067	0.067	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.030	-0.028	12.062	-0.083	-0.083	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.024	-0.032	13.658	-0.027	-0.027	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.002	-0.012	17.412	-0.086	-0.086	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.035	-0.008	20.729	0.034	0.034	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.953	-0.962	23.851	0.172	0.172	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.064	0.012	27.306	-0.018	-0.018	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.774	-0.883	28.306	0.259	0.259	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.849	-0.866	26.844	0.331	0.331	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.014	-0.009	20.180	-0.012	-0.012	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.015	-0.016	21.995	0.009	0.009	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.017	-0.004	16.719	0.017	0.017	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.023	0.014	15.780	-0.048	-0.048	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.014	0.018	7.097	-0.297	-0.297	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.020	0.031	9.557	0.068	0.068	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.021	0.011	1.940	-9.701	-10.630	5.574	-2.032	-2.613	0.027
164	B	164	HIS	1	0.782	0.881	6.081	-1.563	-1.563	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.022	0.013	3.396	-1.104	-0.241	0.042	-0.263	-0.642	0.001
166	B	166	GLU	-1	-0.806	-0.853	1.602	-44.085	-49.027	25.893	-12.050	-8.900	-0.073
167	B	167	LEU	0	-0.027	-0.005	4.091	-0.589	-0.219	0.010	-0.057	-0.325	0.000
168	B	168	PRO	0	0.046	0.009	6.338	-1.007	-1.007	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.057	-0.030	8.316	-0.108	-0.108	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.023	0.020	5.219	0.487	0.487	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.052	-0.010	5.902	-0.327	-0.327	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.025	-0.025	3.204	1.934	3.345	0.106	-0.553	-0.965	0.003
173	B	173	ALA	0	0.049	0.020	6.505	-0.254	-0.254	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.024	-0.008	7.433	0.829	0.829	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.047	-0.018	9.910	-0.241	-0.241	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.694	-0.827	13.338	0.650	0.650	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.003	-0.006	14.775	0.105	0.105	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.902	-0.935	16.748	0.417	0.417	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.022	0.000	15.099	-0.029	-0.029	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.016	-0.031	15.585	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.046	0.013	9.206	0.101	0.101	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.060	-0.014	13.544	-0.142	-0.142	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.065	0.032	14.149	-0.027	-0.027	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.038	-0.011	15.960	0.070	0.070	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.020	0.003	11.337	-0.088	-0.088	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.031	0.010	12.300	0.127	0.127	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.683	-0.813	8.952	0.586	0.586	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.906	0.952	9.831	0.197	0.197	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.010	0.013	7.142	-0.293	-0.293	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.018	-0.019	9.643	0.113	0.113	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.033	-0.010	11.214	-0.175	-0.175	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.025	0.012	10.268	0.220	0.220	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.002	0.001	12.544	-0.203	-0.203	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.023	0.011	12.633	0.111	0.111	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.022	0.014	14.674	0.115	0.115	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.023	-0.028	17.134	-0.075	-0.075	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.809	-0.889	16.523	-0.448	-0.448	0.000	0.000	0.000	0.000
198	B	198	THR	0	0.006	-0.006	18.948	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.015	-0.011	20.996	-0.017	-0.017	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.016	-0.006	19.188	0.034	0.034	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.016	-0.028	23.663	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.016	0.002	26.362	0.002	0.002	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.015	-0.022	21.740	0.032	0.032	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.003	0.027	25.629	0.002	0.002	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.003	27.276	0.004	0.004	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.030	0.025	27.441	0.007	0.007	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.005	0.001	26.281	0.005	0.005	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.001	-0.006	28.409	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.029	-0.046	31.727	0.004	0.004	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.030	0.011	29.692	0.007	0.007	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.001	-0.001	31.606	0.003	0.003	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.012	0.002	32.972	0.004	0.004	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.037	0.000	33.756	0.005	0.005	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.072	-0.047	32.229	0.006	0.006	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.011	0.010	35.535	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.872	-0.938	33.583	-0.136	-0.136	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.938	0.933	36.818	0.062	0.062	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.035	-0.010	33.497	0.003	0.003	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.012	-0.004	34.872	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.042	0.001	37.967	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.001	-0.006	40.410	0.004	0.004	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.946	0.968	43.196	0.077	0.077	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.058	-0.021	43.417	0.005	0.005	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.055	0.014	42.798	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.038	-0.011	38.848	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.016	-0.026	41.848	0.006	0.006	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.089	0.034	35.937	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.003	-0.002	37.589	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.825	-0.887	38.945	-0.084	-0.084	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.087	-0.048	32.215	-0.009	-0.009	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.058	0.021	33.599	-0.019	-0.019	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.020	-0.001	34.348	-0.012	-0.012	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.040	-0.018	34.776	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.046	0.023	31.150	-0.015	-0.015	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.005	0.007	30.057	-0.013	-0.013	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.890	0.954	30.370	0.137	0.137	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.020	-0.016	29.012	-0.009	-0.009	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.052	-0.024	22.244	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.020	-0.006	25.014	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.839	-0.858	24.024	-0.126	-0.126	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.003	0.012	26.954	0.004	0.004	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.006	-0.013	29.676	0.009	0.009	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.031	-0.056	31.009	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.007	-0.025	33.511	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.789	-0.865	31.822	0.012	0.012	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.002	0.006	27.792	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.022	-0.018	31.843	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.831	-0.905	35.227	0.008	0.008	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.052	-0.019	29.473	0.005	0.005	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.008	0.004	30.618	0.003	0.003	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.026	0.025	33.803	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.025	-0.024	34.975	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.028	0.020	31.011	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.064	-0.032	35.693	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.000	-0.012	38.506	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.052	-0.024	35.843	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.036	-0.040	36.911	-0.005	-0.005	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.016	0.011	40.155	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.036	-0.007	39.383	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.072	0.072	39.794	0.003	0.003	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.054	0.025	35.387	-0.008	-0.008	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.002	-0.006	37.508	-0.009	-0.009	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.793	-0.891	39.711	-0.058	-0.058	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.012	0.006	34.675	-0.013	-0.013	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.071	-0.037	35.443	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.011	-0.001	36.512	-0.011	-0.011	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.012	0.000	36.619	-0.006	-0.006	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.006	0.001	30.138	-0.011	-0.011	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.888	0.949	33.720	0.093	0.093	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.895	-0.951	35.579	-0.136	-0.136	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.039	-0.018	32.217	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.054	-0.023	29.349	-0.017	-0.017	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.050	-0.018	31.942	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.064	-0.031	34.713	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.017	0.029	31.908	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.011	-0.009	28.538	0.017	0.017	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.059	-0.031	33.290	0.006	0.006	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.020	0.006	33.310	0.009	0.009	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.891	0.969	34.075	0.151	0.151	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.002	-0.009	29.575	-0.016	-0.016	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.011	-0.004	29.880	0.017	0.017	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.006	-0.006	28.519	-0.015	-0.015	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.029	-0.004	27.623	-0.010	-0.010	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.017	0.008	24.856	-0.044	-0.044	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.047	0.001	25.819	0.026	0.026	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.057	-0.021	21.520	-0.005	-0.005	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.016	-0.009	25.401	0.024	0.024	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.787	-0.880	20.785	-0.301	-0.301	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.734	-0.826	20.353	-0.257	-0.257	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.778	-0.878	15.960	-0.259	-0.259	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.025	-0.015	20.231	0.033	0.033	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.006	0.000	22.246	-0.012	-0.012	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.051	0.000	24.794	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.009	0.003	25.604	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.776	-0.857	21.966	0.094	0.094	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.006	-0.002	25.666	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.026	0.021	28.542	0.000	0.000	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.910	0.960	22.274	-0.121	-0.121	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.000	-0.003	24.767	-0.013	-0.013	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.053	-0.029	28.949	-0.011	-0.011	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.045	-0.032	32.226	-0.004	-0.004	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.039	-0.004	31.641	0.004	0.004	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.036	-0.018	30.153	0.007	0.007	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.038	-0.011	29.647	0.006	0.006	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.012	-0.020	26.018	0.004	0.004	0.000	0.000	0.000	0.000
306	B	306	GLN	0	0.026	0.017	29.159	0.012	0.012	0.000	0.000	0.000	0.000
307	B	307	GLY	0	0.003	0.001	28.444	0.020	0.020	0.000	0.000	0.000	0.000
308	B	308	PRO	0	-0.046	-0.040	28.392	0.005	0.005	0.000	0.000	0.000	0.000
309	B	309	HIS	0	-0.066	-0.026	30.223	0.008	0.008	0.000	0.000	0.000	0.000
310	B	310	HIS	-1	-0.901	-0.938	34.051	0.169	0.169	0.000	0.000	0.000	0.000
311	B	503	HOH	0	-0.003	-0.010	19.763	0.000	0.000	0.000	0.000	0.000	0.000
312	B	508	HOH	0	-0.010	0.001	22.894	0.012	0.012	0.000	0.000	0.000	0.000
313	B	513	HOH	0	0.021	0.011	40.703	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	516	HOH	0	-0.045	-0.052	13.577	-0.044	-0.044	0.000	0.000	0.000	0.000
315	B	522	HOH	0	-0.003	-0.001	22.024	0.001	0.001	0.000	0.000	0.000	0.000
316	B	524	HOH	0	-0.035	-0.032	22.792	-0.016	-0.016	0.000	0.000	0.000	0.000
317	B	528	HOH	0	-0.008	-0.010	39.620	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	530	HOH	0	-0.017	-0.028	11.739	0.091	0.091	0.000	0.000	0.000	0.000
319	B	531	HOH	0	-0.020	-0.027	32.549	-0.003	-0.003	0.000	0.000	0.000	0.000
320	B	533	HOH	0	-0.009	-0.025	11.801	0.059	0.059	0.000	0.000	0.000	0.000
321	B	534	HOH	0	-0.017	-0.024	19.360	-0.006	-0.006	0.000	0.000	0.000	0.000
322	B	535	HOH	0	-0.017	-0.039	24.368	0.002	0.002	0.000	0.000	0.000	0.000
323	B	537	HOH	0	-0.008	-0.012	6.107	-0.499	-0.499	0.000	0.000	0.000	0.000
324	B	539	HOH	0	0.019	0.019	19.971	0.012	0.012	0.000	0.000	0.000	0.000
325	B	540	HOH	0	-0.045	-0.033	20.878	0.006	0.006	0.000	0.000	0.000	0.000
326	B	541	HOH	0	-0.008	-0.006	16.285	-0.021	-0.021	0.000	0.000	0.000	0.000
327	B	543	HOH	0	-0.013	-0.029	28.059	0.007	0.007	0.000	0.000	0.000	0.000
328	B	544	HOH	0	-0.057	-0.039	15.576	0.007	0.007	0.000	0.000	0.000	0.000
329	B	546	HOH	0	-0.023	-0.035	12.594	-0.039	-0.039	0.000	0.000	0.000	0.000
330	B	548	HOH	0	0.033	0.017	26.325	-0.008	-0.008	0.000	0.000	0.000	0.000
331	B	551	HOH	0	0.033	0.021	24.852	0.007	0.007	0.000	0.000	0.000	0.000
332	B	554	HOH	0	-0.055	-0.043	21.156	-0.014	-0.014	0.000	0.000	0.000	0.000
333	B	555	HOH	0	-0.043	-0.030	19.434	-0.020	-0.020	0.000	0.000	0.000	0.000
334	B	556	HOH	0	0.020	0.018	17.963	-0.024	-0.024	0.000	0.000	0.000	0.000
335	B	561	HOH	0	-0.035	-0.035	13.156	-0.036	-0.036	0.000	0.000	0.000	0.000
336	B	562	HOH	0	-0.026	-0.027	21.583	-0.012	-0.012	0.000	0.000	0.000	0.000
337	B	566	HOH	0	-0.009	-0.007	16.513	-0.014	-0.014	0.000	0.000	0.000	0.000
338	B	568	HOH	0	-0.024	-0.023	17.774	-0.013	-0.013	0.000	0.000	0.000	0.000
339	B	576	HOH	0	0.003	-0.005	22.937	0.004	0.004	0.000	0.000	0.000	0.000
340	B	581	HOH	0	-0.007	-0.016	21.054	-0.007	-0.007	0.000	0.000	0.000	0.000
341	B	590	HOH	0	-0.003	-0.007	26.304	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	609	HOH	0	-0.026	-0.030	24.584	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #343(B:401:ASC )