FMO DATABASE

FMODB ID: R1R18

Calculation Name: 7MPB-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ascorbic acid

ligand 3-letter code: ASC

PDB ID: 7MPB

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

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	354
LigandResidueName	ASC
LigandFragmentNumber	354
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4488188.380691
FMO2-HF: Nuclear repulsion	4362927.222511
FMO2-HF: Total energy	-125261.15818
FMO2-MP2: Total energy	-125612.913751

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.
-90.912	-100.238	72.635	-28.796	-34.514	0.038

Interactive mode: IFIE and PIEDA for fragment #354(A:401:ASC )

Summations of interaction energy for fragment #354(A: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.
-90.912	-100.238	72.635	-28.796	-34.514	-0.038

Interaction energy analysis for fragmet #354(A:401:ASC )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.054

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	-0.003	0.003	34.336	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.033	-0.016	31.249	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.008	25.729	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.953	23.765	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.895	0.948	17.602	0.020	0.020	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	0.003	20.508	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.017	17.790	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.016	19.700	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	-0.011	20.185	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.015	18.070	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.034	19.709	0.050	0.050	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.884	0.925	21.821	-0.357	-0.357	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.017	16.008	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.915	17.423	0.750	0.750	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.014	18.351	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.003	17.956	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.025	11.679	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.023	0.002	13.992	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.007	11.015	0.280	0.280	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	0.000	10.760	-0.286	-0.286	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	-0.012	10.166	0.342	0.342	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.071	-0.033	11.096	-0.246	-0.246	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.017	0.017	11.693	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.027	-0.032	10.999	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	-0.004	5.993	0.056	0.056	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.016	6.884	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.071	-0.021	4.938	1.077	1.186	-0.001	-0.005	-0.103	0.000
28	A	28	ASN	0	-0.014	-0.016	6.607	-1.563	-1.563	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.000	9.077	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.007	12.204	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.021	15.165	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.003	18.402	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.897	21.431	0.427	0.427	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.811	-0.884	23.682	0.447	0.447	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.015	19.569	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.003	14.944	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.001	15.325	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.038	0.018	10.404	0.113	0.113	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.020	0.012	7.053	-0.311	-0.311	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.828	0.903	9.995	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.012	-0.004	3.829	-0.620	-0.433	0.000	-0.021	-0.165	0.000
42	A	42	VAL	0	0.009	0.004	7.982	0.101	0.101	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.027	8.982	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.060	-0.012	9.189	-0.190	-0.190	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	0.019	8.941	0.206	0.206	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.014	-0.027	7.200	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.920	-0.971	8.352	-0.421	-0.421	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.805	-0.897	11.211	0.140	0.140	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.056	-0.024	5.846	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.022	0.034	9.879	-0.239	-0.239	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.068	-0.043	12.230	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.010	0.037	11.118	0.068	0.068	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.021	-0.008	14.252	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.009	-0.058	10.282	0.122	0.122	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.944	-0.958	16.403	0.130	0.130	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.849	-0.914	19.983	0.089	0.089	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.045	-0.045	14.065	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.010	-0.007	17.026	0.066	0.066	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.016	0.023	18.829	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.883	0.944	20.150	-0.175	-0.175	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.849	0.957	15.168	-0.463	-0.463	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.026	0.010	20.251	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.017	20.474	0.062	0.062	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.014	0.002	20.719	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.013	17.809	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.012	14.658	0.071	0.071	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.015	15.465	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.043	0.018	14.860	0.151	0.151	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.043	-0.031	15.562	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.060	0.034	16.100	0.125	0.125	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.008	17.621	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.036	-0.037	18.052	0.078	0.078	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	0.019	20.506	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.038	-0.024	19.871	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	0.010	19.104	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.881	0.919	20.864	-0.343	-0.343	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.009	18.704	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.042	22.088	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.012	23.087	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.019	19.333	0.046	0.046	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.005	20.124	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.015	16.615	0.080	0.080	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.021	17.898	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.000	0.017	17.269	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.009	0.005	12.018	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.003	12.195	0.168	0.168	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.022	13.761	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.948	15.445	-0.372	-0.372	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	0.004	15.280	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.835	0.917	19.092	-0.394	-0.394	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.004	20.229	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.822	-0.894	23.158	0.397	0.397	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.007	24.992	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.003	24.569	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.018	21.078	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	0.001	24.388	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.897	0.948	23.443	-0.562	-0.562	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.023	0.016	23.606	0.050	0.050	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.013	22.802	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.860	0.905	25.501	-0.264	-0.264	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.032	-0.029	22.313	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.881	0.935	23.003	-0.347	-0.347	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.016	0.007	19.356	0.053	0.053	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.003	20.507	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.823	0.891	17.616	-0.155	-0.155	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.012	16.438	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.001	19.956	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.006	-0.003	19.075	0.029	0.029	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.002	-0.007	19.355	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.002	-0.004	20.491	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.041	-0.041	17.998	0.025	0.025	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.009	0.010	12.214	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.007	15.886	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.018	9.255	0.076	0.076	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.006	12.678	-0.124	-0.124	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.028	0.031	8.986	0.294	0.294	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	-0.008	8.987	-0.486	-0.486	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	-0.006	5.111	0.786	0.786	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.017	8.436	-0.202	-0.202	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.023	10.303	-0.316	-0.316	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.048	-0.012	12.215	-0.282	-0.282	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.007	12.640	0.199	0.199	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.026	11.251	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.002	13.281	-0.175	-0.175	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.006	13.201	0.184	0.184	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.015	7.961	-0.225	-0.225	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.028	0.014	14.539	0.140	0.140	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.043	-0.005	12.534	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.018	14.747	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.004	0.030	13.493	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.845	14.085	0.180	0.180	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.059	0.024	16.593	0.032	0.032	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.048	0.007	15.344	0.079	0.079	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.025	0.004	15.521	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	0.010	10.906	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	0.000	8.579	0.106	0.106	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.928	9.175	0.471	0.471	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.005	0.012	7.916	0.090	0.090	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.013	7.157	-0.702	-0.702	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.038	-0.016	2.633	-0.861	0.062	1.295	-0.606	-1.613	0.007
141	A	141	LEU	0	0.112	0.070	2.981	-4.283	-1.735	0.350	-0.861	-2.037	0.000
142	A	142	ASN	0	0.042	0.008	1.996	-13.945	-9.622	10.782	-6.065	-9.039	-0.031
143	A	143	GLY	0	0.058	0.040	2.079	-1.079	-4.149	4.778	1.132	-2.840	0.024
144	A	144	SER	0	0.003	0.004	3.090	-0.722	0.987	0.145	-0.468	-1.386	0.001
145	A	145	CYS	0	-0.030	-0.007	1.880	-5.903	-15.458	20.775	-5.766	-5.453	0.028
146	A	146	GLY	0	0.045	0.010	4.198	-0.771	-0.638	0.002	-0.048	-0.087	0.000
147	A	147	SER	0	-0.056	-0.017	6.958	-0.763	-0.763	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.007	8.855	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.025	11.870	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.051	-0.048	13.738	-0.079	-0.079	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.065	0.021	17.457	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.028	-0.006	20.774	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.800	-0.869	23.870	0.289	0.289	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.032	0.008	26.941	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.812	-0.899	29.143	0.282	0.282	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.042	-0.009	25.467	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.023	-0.012	20.454	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.034	22.029	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.015	16.563	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.026	15.938	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.030	7.298	-0.310	-0.310	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.034	9.394	0.103	0.103	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.010	0.013	2.107	-9.048	-7.962	2.757	-1.561	-2.282	0.023
164	A	164	HIS	1	0.771	0.881	6.016	-0.896	-0.896	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.020	0.000	3.686	-1.353	-0.823	0.006	-0.124	-0.413	0.000
166	A	166	GLU	-1	-0.785	-0.836	1.510	-48.149	-57.447	31.711	-14.189	-8.225	-0.091
167	A	167	LEU	0	-0.031	-0.012	3.911	-1.684	-1.395	0.014	-0.028	-0.276	0.000
168	A	168	PRO	0	0.027	-0.008	6.796	-0.936	-0.936	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.017	8.634	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.019	6.120	0.556	0.556	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.020	0.015	7.102	0.417	0.417	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.028	3.582	0.500	1.128	0.021	-0.173	-0.476	0.001
173	A	173	ALA	0	0.037	0.012	6.711	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.010	7.699	0.548	0.548	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.018	10.157	-0.201	-0.201	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.710	-0.828	13.172	0.526	0.526	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.032	-0.022	14.597	0.082	0.082	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.884	-0.913	16.590	0.332	0.332	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.013	14.824	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.031	15.200	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.022	-0.008	8.852	0.105	0.105	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.012	13.695	-0.082	-0.082	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	0.010	14.259	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.008	15.843	0.055	0.055	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	0.008	11.339	-0.108	-0.108	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.012	12.085	0.184	0.184	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.728	-0.795	8.592	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.900	0.949	9.467	0.791	0.791	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.003	-0.006	3.883	0.395	0.527	0.000	-0.013	-0.119	0.000
190	A	190	THR	0	-0.008	-0.006	8.559	0.323	0.323	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.021	0.000	10.700	-0.282	-0.282	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	0.014	10.006	0.411	0.411	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	0.006	13.062	-0.175	-0.175	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.004	13.868	0.099	0.099	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.007	-0.002	15.855	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.040	0.011	18.296	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.802	-0.868	16.369	-0.400	-0.400	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.039	-0.045	19.247	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.010	20.988	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.005	-0.003	19.517	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.031	23.889	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.005	26.732	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.013	21.992	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.018	25.580	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.020	0.011	27.351	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.024	27.880	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.008	-0.002	26.270	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.005	-0.009	28.471	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.023	-0.044	31.647	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.020	29.769	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.001	31.472	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.001	32.896	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.027	34.134	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.041	32.514	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.009	0.011	35.533	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.851	-0.917	33.336	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.945	0.945	36.515	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.017	33.564	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.001	34.483	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.010	37.749	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	-0.008	40.148	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.839	0.887	42.839	0.039	0.039	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	-0.001	42.739	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.007	-0.009	43.156	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.016	38.889	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	-0.010	41.871	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.102	0.045	38.447	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.020	37.985	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.801	-0.895	39.258	-0.087	-0.087	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.018	0.025	32.176	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	0.002	33.717	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.038	-0.008	34.432	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	0.002	35.068	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.015	31.130	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.007	29.404	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.913	0.978	30.276	0.190	0.190	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.012	-0.022	29.162	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	-0.001	24.705	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.010	25.243	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.886	24.410	-0.162	-0.162	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.004	27.287	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.005	30.226	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.002	-0.015	31.845	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.031	34.224	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.876	-0.936	31.805	0.038	0.038	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.051	0.023	29.091	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.008	32.717	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.817	-0.887	36.021	0.018	0.018	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.034	-0.004	30.240	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.063	-0.037	30.942	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.026	34.284	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.013	0.001	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.036	0.031	31.355	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.031	36.096	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.000	-0.008	38.905	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.012	36.611	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.042	37.390	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.010	40.511	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	-0.005	39.540	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.052	40.116	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.081	0.036	35.787	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.011	0.001	37.870	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.803	-0.870	40.117	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.000	0.015	34.825	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.073	-0.048	35.496	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.008	36.581	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	0.002	36.772	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.010	30.028	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.929	33.720	0.078	0.078	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.852	-0.922	35.503	-0.110	-0.110	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.036	-0.019	32.420	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.075	-0.032	29.492	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.099	-0.043	32.732	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.047	-0.031	35.547	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.008	0.019	32.293	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.010	-0.015	29.977	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.030	33.327	0.017	0.017	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	0.015	32.924	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.865	0.952	33.885	0.107	0.107	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.018	-0.014	29.935	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.012	30.100	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.001	28.418	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.039	-0.016	27.593	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.008	25.029	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.004	25.860	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.008	21.558	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.008	25.489	0.031	0.031	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.754	-0.861	20.561	-0.098	-0.098	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.752	-0.823	20.334	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.868	15.997	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.039	-0.022	20.273	0.050	0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	-0.015	22.536	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.038	-0.007	25.002	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.014	25.855	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.752	-0.830	22.920	0.206	0.206	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.010	26.058	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.028	28.827	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.881	0.965	22.697	-0.248	-0.248	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.014	24.776	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.047	-0.017	29.610	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.044	-0.022	32.830	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	-0.002	32.438	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	-1	-0.935	-0.933	30.398	0.134	0.134	0.000	0.000	0.000	0.000
304	A	501	HOH	0	-0.006	-0.004	7.496	0.030	0.030	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.002	-0.008	20.959	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	504	HOH	0	0.020	0.004	8.849	-0.111	-0.111	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.031	-0.032	13.797	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.009	-0.005	21.043	0.003	0.003	0.000	0.000	0.000	0.000
309	A	508	HOH	0	-0.003	-0.026	18.874	0.034	0.034	0.000	0.000	0.000	0.000
310	A	509	HOH	0	-0.068	-0.059	35.354	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	510	HOH	0	-0.009	-0.021	11.678	0.032	0.032	0.000	0.000	0.000	0.000
312	A	511	HOH	0	0.004	-0.007	6.186	-0.441	-0.441	0.000	0.000	0.000	0.000
313	A	512	HOH	0	0.015	0.001	24.896	0.014	0.014	0.000	0.000	0.000	0.000
314	A	513	HOH	0	0.020	-0.013	12.934	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	514	HOH	0	-0.022	-0.033	11.933	0.063	0.063	0.000	0.000	0.000	0.000
316	A	518	HOH	0	-0.005	-0.027	16.611	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	519	HOH	0	-0.028	-0.034	13.693	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	520	HOH	0	-0.044	-0.039	20.407	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	521	HOH	0	-0.003	-0.009	14.249	0.041	0.041	0.000	0.000	0.000	0.000
320	A	522	HOH	0	-0.010	-0.036	24.371	0.008	0.008	0.000	0.000	0.000	0.000
321	A	523	HOH	0	0.028	0.015	24.635	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	524	HOH	0	0.003	-0.005	18.924	0.001	0.001	0.000	0.000	0.000	0.000
323	A	525	HOH	0	-0.031	-0.023	21.337	0.011	0.011	0.000	0.000	0.000	0.000
324	A	527	HOH	0	-0.011	-0.012	15.636	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	528	HOH	0	-0.023	-0.020	21.624	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	529	HOH	0	-0.025	-0.027	13.389	-0.054	-0.054	0.000	0.000	0.000	0.000
327	A	530	HOH	0	-0.027	-0.028	15.836	-0.031	-0.031	0.000	0.000	0.000	0.000
328	A	531	HOH	0	-0.030	-0.023	28.047	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	532	HOH	0	-0.036	-0.029	39.057	0.000	0.000	0.000	0.000	0.000	0.000
330	A	533	HOH	0	-0.056	-0.047	16.401	-0.039	-0.039	0.000	0.000	0.000	0.000
331	A	534	HOH	0	-0.038	-0.036	38.794	0.000	0.000	0.000	0.000	0.000	0.000
332	A	536	HOH	0	0.000	-0.003	25.609	0.004	0.004	0.000	0.000	0.000	0.000
333	A	538	HOH	0	-0.032	-0.020	22.465	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	539	HOH	0	-0.017	-0.015	23.465	0.010	0.010	0.000	0.000	0.000	0.000
335	A	540	HOH	0	0.031	0.020	19.293	0.021	0.021	0.000	0.000	0.000	0.000
336	A	542	HOH	0	-0.006	-0.023	19.071	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	543	HOH	0	0.040	0.019	26.876	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	544	HOH	0	-0.007	-0.014	21.161	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	546	HOH	0	-0.025	-0.038	8.459	0.082	0.082	0.000	0.000	0.000	0.000
340	A	547	HOH	0	-0.041	-0.029	5.995	-0.178	-0.178	0.000	0.000	0.000	0.000
341	A	548	HOH	0	0.004	-0.005	18.121	0.006	0.006	0.000	0.000	0.000	0.000
342	A	550	HOH	0	-0.025	-0.021	21.937	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	553	HOH	0	-0.015	-0.021	19.251	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	554	HOH	0	0.004	-0.006	25.717	0.003	0.003	0.000	0.000	0.000	0.000
345	A	555	HOH	0	0.018	-0.005	15.414	0.017	0.017	0.000	0.000	0.000	0.000
346	A	558	HOH	0	0.000	-0.002	20.972	0.021	0.021	0.000	0.000	0.000	0.000
347	A	559	HOH	0	-0.028	-0.018	22.553	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	562	HOH	0	-0.007	-0.013	20.330	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	563	HOH	0	-0.014	-0.018	24.562	0.005	0.005	0.000	0.000	0.000	0.000
350	A	564	HOH	0	0.000	0.009	25.588	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	565	HOH	0	0.035	0.026	19.658	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	566	HOH	0	0.011	0.009	27.718	0.010	0.010	0.000	0.000	0.000	0.000
353	A	567	HOH	0	0.014	0.004	16.477	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #354(A:401:ASC )