FMO DATABASE

FMODB ID: Q826Y

Calculation Name: 7AOL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (1~{s})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one | imidazole | dimethyl sulfoxide

Ligand 3-letter code: RQH | IMD | DMS

Ligand of Interest (LOI): RQH

Structure Source: PDB

PDB ID: 7AOL

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandResidueName	RQH
LigandFragmentNumber	339
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4518524.442776
FMO2-HF: Nuclear repulsion	4392780.156851
FMO2-HF: Total energy	-125744.285925
FMO2-MP2: Total energy	-126097.364745

3D Structure Molmil

Snapshot

Ligand structure

RQH

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.
-26.139	-14.582	20.153	-8.347	-23.364	0.047

Interactive mode: IFIE and PIEDA for fragment #339(A:403:RQH )

Summations of interaction energy for fragment #339(A:403:RQH )

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.
-26.139	-14.582	20.153	-8.347	-23.364	-0.047

Interaction energy analysis for fragmet #339(A:403:RQH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.007

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	0.009	0.006	34.019	0.003	0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.023	33.343	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.012	-0.004	24.112	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.962	28.104	0.170	0.170	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.951	21.804	0.330	0.330	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.004	23.113	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.020	19.743	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.010	15.738	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.006	19.272	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.023	18.839	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.028	19.503	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.820	0.873	17.059	0.110	0.110	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.021	14.340	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.850	-0.909	16.703	-0.230	-0.230	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.024	19.998	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.021	15.430	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.026	16.006	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	18.283	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	-0.004	20.121	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.015	18.581	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.015	21.871	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.004	23.329	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.003	25.381	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.013	28.775	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.004	23.247	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.014	24.399	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.010	18.386	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.024	17.883	0.063	0.063	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.009	15.855	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.001	10.572	0.037	0.037	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.013	14.015	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.003	10.600	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.869	13.835	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.869	-0.913	16.492	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.006	13.053	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.003	14.956	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.020	9.406	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.002	12.928	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.030	0.018	13.816	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.902	14.435	1.030	1.030	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.040	-0.043	16.248	0.090	0.090	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.021	0.009	18.650	0.053	0.053	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.036	20.010	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.027	21.519	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.013	-0.029	23.916	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	-0.023	26.034	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.982	-0.982	27.561	-0.288	-0.288	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.732	-0.844	24.970	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.006	19.646	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.028	0.002	23.601	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.074	-0.050	24.356	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.036	20.779	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.017	-0.019	21.939	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.030	18.236	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.823	-0.898	18.532	-0.510	-0.510	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.848	-0.916	21.017	-0.279	-0.279	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.044	22.849	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.018	18.657	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.026	22.683	0.028	0.028	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.929	25.614	0.263	0.263	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.961	23.507	0.347	0.347	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	0.004	25.298	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.047	0.028	23.865	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.033	25.259	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.022	26.388	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.006	20.797	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	0.000	24.275	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.014	20.836	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.028	23.549	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.032	23.050	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.013	24.443	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.021	-0.012	27.163	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	-0.003	27.924	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.006	0.019	26.959	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.011	21.535	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.968	25.328	0.133	0.133	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.012	21.531	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.058	-0.043	22.409	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.017	21.377	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.014	18.666	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.007	15.467	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.024	14.158	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.022	6.534	0.533	0.533	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.022	6.830	0.210	0.210	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	0.006	9.813	0.317	0.317	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.016	9.161	0.122	0.122	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.014	11.814	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.876	0.939	10.364	0.861	0.861	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.024	14.326	0.046	0.046	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.922	17.552	0.210	0.210	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	-0.003	18.789	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.929	21.364	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.020	22.831	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.006	19.829	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	0.003	17.572	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.013	-0.006	20.008	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.850	0.917	20.578	0.182	0.182	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.003	0.010	14.897	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.021	0.004	14.240	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.874	0.907	14.484	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.047	8.623	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.972	6.345	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.012	3.029	-1.008	-0.262	0.676	-0.346	-1.077	0.001
104	A	104	VAL	0	0.004	-0.011	2.751	-1.002	-1.108	3.954	-0.896	-2.951	-0.005
105	A	105	ARG	1	0.831	0.898	2.323	2.705	4.691	8.892	-1.301	-9.577	0.014
106	A	106	ILE	0	-0.057	-0.022	3.969	-1.958	-1.280	0.032	-0.122	-0.588	0.001
107	A	107	GLN	0	0.024	-0.002	3.030	-0.847	-0.097	0.096	-0.193	-0.653	0.000
108	A	108	PRO	0	0.015	0.009	6.324	0.309	0.309	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.004	9.519	0.069	0.069	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.004	0.012	7.875	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.011	-0.029	11.670	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.009	12.029	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.018	14.116	0.034	0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.011	14.452	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.013	16.203	0.043	0.043	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.038	17.986	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	-0.005	19.082	0.042	0.042	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.048	0.018	21.368	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.005	23.917	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.023	21.377	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.077	-0.024	22.466	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.021	21.365	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.067	-0.021	23.031	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	-0.001	23.037	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.007	19.117	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.002	19.135	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	-0.001	17.403	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.005	16.203	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.011	14.457	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.032	8.744	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.813	12.092	0.588	0.588	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.007	12.175	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.027	0.017	12.601	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	-0.016	6.754	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.013	11.874	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.020	-0.012	13.738	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.928	16.197	0.514	0.514	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.005	19.714	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.021	20.512	0.042	0.042	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.017	16.558	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.047	22.366	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.022	23.566	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.018	23.717	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.033	-0.026	20.465	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	0.002	17.726	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.013	14.724	0.044	0.044	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.025	14.792	0.032	0.032	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.013	11.112	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.020	11.190	0.050	0.050	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.035	10.139	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	-0.001	10.647	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.008	12.233	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.919	-0.952	13.512	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.021	-0.009	15.299	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.764	-0.862	17.447	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.065	-0.023	11.341	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.001	11.328	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	-0.004	7.858	0.017	0.017	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.024	7.216	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.014	0.010	5.505	0.162	0.311	-0.001	-0.006	-0.142	0.000
161	A	161	TYR	0	-0.002	0.026	6.696	-0.337	-0.337	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.038	9.043	0.149	0.149	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.018	11.128	-0.190	-0.190	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.001	-0.002	10.863	0.145	0.145	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	0.007	15.616	0.078	0.078	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.912	18.158	-0.466	-0.466	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.003	17.943	0.018	0.018	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.005	21.999	0.027	0.027	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.045	-0.030	22.753	0.019	0.019	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.024	24.634	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.003	19.419	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.032	17.809	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.013	14.667	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.002	12.203	0.119	0.119	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.003	7.656	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.700	-0.823	2.737	-10.860	-8.762	0.533	-1.090	-1.541	-0.013
177	A	177	LEU	0	-0.007	-0.019	4.447	-0.289	-0.101	0.001	-0.036	-0.153	0.000
178	A	178	GLU	-1	-0.903	-0.922	2.574	-12.899	-10.124	3.299	-2.028	-4.046	-0.023
179	A	179	GLY	0	0.013	0.003	5.134	0.086	0.127	-0.001	-0.004	-0.036	0.000
180	A	180	ASN	0	-0.030	-0.034	4.246	1.787	1.939	-0.001	-0.021	-0.131	0.000
181	A	181	PHE	0	0.042	0.003	6.626	-0.099	-0.099	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.066	-0.017	5.579	-0.623	-0.623	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.002	7.766	0.351	0.351	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.023	9.613	-0.128	-0.128	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	0.001	12.073	0.134	0.134	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.017	13.172	-0.132	-0.132	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.788	15.308	-0.874	-0.874	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.944	0.981	16.940	0.585	0.585	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.006	20.528	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.023	21.428	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.002	23.607	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	0.006	17.439	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.001	20.338	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.017	17.791	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.010	17.309	0.057	0.057	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.008	18.725	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.821	-0.883	18.157	-0.587	-0.587	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	0.001	16.569	0.047	0.047	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.008	18.282	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.009	15.007	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.021	17.661	0.024	0.024	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.005	15.613	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	0.005	15.579	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.016	0.016	19.317	0.032	0.032	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	-0.001	22.055	0.027	0.027	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.018	20.741	0.027	0.027	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	-0.001	22.848	0.020	0.020	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.008	24.893	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.033	24.777	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.014	25.995	0.014	0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	-0.004	27.960	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.001	0.011	30.854	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.005	0.002	28.168	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.064	-0.044	30.350	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.015	33.773	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.851	-0.912	33.760	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.849	0.889	34.256	0.066	0.066	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.016	35.187	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.005	-0.001	31.458	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.014	32.933	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.008	34.655	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.949	37.608	0.041	0.041	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.033	-0.008	35.578	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.006	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.036	28.758	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.013	28.547	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.038	21.436	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.001	24.846	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.884	26.150	-0.083	-0.083	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.018	23.144	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.024	0.002	21.073	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.003	24.270	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.009	27.050	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.006	22.420	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	0.000	22.979	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.908	0.971	23.994	0.132	0.132	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.021	26.136	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.009	22.192	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.016	20.893	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.872	-0.938	14.617	-0.560	-0.560	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.003	16.358	0.043	0.043	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.007	17.181	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.005	14.874	0.049	0.049	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.027	17.927	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.862	-0.920	13.261	0.043	0.043	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	0.001	13.401	0.041	0.041	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.011	17.381	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.909	18.196	0.090	0.090	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.026	13.794	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.019	18.255	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.022	0.023	21.505	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.013	21.505	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.014	0.013	22.503	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.025	25.536	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.018	27.225	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.063	-0.030	27.903	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.029	-0.036	29.414	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.016	31.483	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.008	30.811	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.043	0.040	29.587	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.024	23.465	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.015	25.975	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.741	-0.823	28.415	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.016	27.271	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.033	25.595	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.021	27.806	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.013	31.171	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	-0.004	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.937	29.262	0.076	0.076	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.943	30.326	-0.093	-0.093	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.001	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.012	26.231	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.089	-0.040	30.764	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.050	33.802	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.023	33.858	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.016	31.953	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.096	-0.050	35.785	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.010	38.327	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.967	37.525	0.102	0.102	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.009	34.754	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	0.001	30.549	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.000	28.821	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.046	-0.016	31.300	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.011	28.480	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.032	-0.001	31.585	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.012	26.493	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	-0.014	26.315	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.860	24.052	-0.311	-0.311	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.819	19.363	-0.448	-0.448	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.868	18.177	-0.596	-0.596	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.008	19.213	0.004	0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.009	14.357	0.023	0.023	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.004	16.579	0.036	0.036	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.007	13.879	0.036	0.036	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.739	-0.815	17.676	-0.386	-0.386	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.011	19.929	0.027	0.027	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.025	21.584	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.885	0.967	16.829	0.313	0.313	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.033	22.649	0.028	0.028	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.060	-0.034	25.225	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.047	25.211	0.017	0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.013	26.542	0.012	0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.047	-0.020	20.860	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.012	23.588	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.037	17.890	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.824	-0.874	20.557	-0.112	-0.112	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.051	-0.048	2.231	-1.100	0.395	2.521	-1.933	-2.083	-0.021
308	A	543	HOH	0	-0.043	-0.032	30.909	0.004	0.004	0.000	0.000	0.000	0.000
309	A	555	HOH	0	-0.007	-0.028	16.228	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	556	HOH	0	0.007	0.002	25.942	0.006	0.006	0.000	0.000	0.000	0.000
311	A	559	HOH	0	-0.004	-0.013	26.089	0.008	0.008	0.000	0.000	0.000	0.000
312	A	560	HOH	0	-0.077	-0.064	21.150	0.013	0.013	0.000	0.000	0.000	0.000
313	A	563	HOH	0	-0.007	-0.025	28.769	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	574	HOH	0	-0.028	-0.036	33.933	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	578	HOH	0	-0.038	-0.044	16.502	0.006	0.006	0.000	0.000	0.000	0.000
316	A	581	HOH	0	-0.020	-0.018	15.277	0.027	0.027	0.000	0.000	0.000	0.000
317	A	588	HOH	0	-0.024	-0.027	26.106	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.004	-0.002	11.978	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	590	HOH	0	-0.065	-0.052	13.760	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	598	HOH	0	-0.025	-0.034	3.480	-1.111	-0.506	0.152	-0.371	-0.386	-0.001
321	A	600	HOH	0	-0.007	-0.003	21.907	0.004	0.004	0.000	0.000	0.000	0.000
322	A	602	HOH	0	-0.005	-0.010	14.758	0.041	0.041	0.000	0.000	0.000	0.000
323	A	612	HOH	0	-0.022	-0.034	18.919	0.010	0.010	0.000	0.000	0.000	0.000
324	A	614	HOH	0	-0.008	-0.007	21.008	0.015	0.015	0.000	0.000	0.000	0.000
325	A	616	HOH	0	-0.024	-0.047	21.560	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	637	HOH	0	-0.012	-0.014	16.292	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	646	HOH	0	-0.040	-0.036	14.706	0.038	0.038	0.000	0.000	0.000	0.000
328	A	651	HOH	0	-0.018	-0.015	31.856	0.003	0.003	0.000	0.000	0.000	0.000
329	A	664	HOH	0	-0.014	-0.049	13.466	0.013	0.013	0.000	0.000	0.000	0.000
330	A	678	HOH	0	-0.011	-0.011	22.203	0.010	0.010	0.000	0.000	0.000	0.000
331	A	684	HOH	0	-0.002	-0.008	8.125	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	689	HOH	0	-0.013	-0.021	11.761	0.033	0.033	0.000	0.000	0.000	0.000
333	A	696	HOH	0	0.005	-0.002	12.670	-0.082	-0.082	0.000	0.000	0.000	0.000
334	A	706	HOH	0	0.005	-0.007	25.771	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	707	HOH	0	0.007	-0.005	10.126	-0.113	-0.113	0.000	0.000	0.000	0.000
336	A	712	HOH	0	0.034	0.020	27.809	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	714	HOH	0	0.015	0.003	16.764	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	747	HOH	0	-0.004	-0.012	30.301	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(A:403:RQH )