FMO DATABASE

FMODB ID: V2GY1

Calculation Name: 5REH-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea | dimethyl sulfoxide

Ligand 3-letter code: AWP | DMS

Ligand of Interest (LOI): AWP

Structure Source: PDB

PDB ID: 5REH

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	358
LigandResidueName	AWP
LigandFragmentNumber	358
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4546864.299012
FMO2-HF: Nuclear repulsion	4420917.526279
FMO2-HF: Total energy	-125946.772733
FMO2-MP2: Total energy	-126301.197214

3D Structure Molmil

Snapshot

Ligand structure

AWP

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.
-84.133	-74.020	43.200	-19.116	-34.196	-0.011

Interactive mode: IFIE and PIEDA for fragment #358(A:404:AWP )

Summations of interaction energy for fragment #358(A:404:AWP )

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.
-84.133	-74.02	43.2	-19.116	-34.196	0.011

Interaction energy analysis for fragmet #358(A:404:AWP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.003

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	0.002	0.006	34.520	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.020	31.417	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.002	-0.014	26.238	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.958	0.970	23.641	0.020	0.020	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.879	0.951	18.642	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.005	21.185	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.019	18.029	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.010	19.995	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.003	20.649	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.022	18.417	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.021	20.023	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.866	0.924	22.448	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.016	15.983	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.775	-0.866	18.015	0.528	0.528	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.022	19.018	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.014	18.217	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.030	12.408	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.010	15.355	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	-0.015	13.628	0.226	0.226	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.020	12.722	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.001	-0.016	12.423	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.015	13.156	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	-0.003	13.216	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.010	11.675	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.010	0.022	7.490	0.464	0.464	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.023	0.013	9.322	-0.382	-0.382	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.022	6.666	0.493	0.493	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.044	-0.025	8.123	-0.462	-0.462	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	0.004	10.507	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.016	13.283	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.010	15.554	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.007	19.071	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.882	21.685	0.282	0.282	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.862	-0.911	24.378	0.309	0.309	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.013	19.788	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.017	-0.012	15.982	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.019	0.011	14.965	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.006	11.326	0.096	0.096	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.033	6.981	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.883	9.776	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.051	4.669	0.183	0.299	0.000	-0.003	-0.113	0.000
42	A	42	VAL	0	0.014	0.006	9.165	0.059	0.059	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.033	10.137	0.095	0.095	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.045	9.752	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.001	10.372	0.175	0.175	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.041	-0.044	6.875	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.882	-0.948	8.854	0.553	0.553	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.784	-0.876	12.274	0.188	0.188	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.051	-0.011	6.664	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.030	10.505	-0.241	-0.241	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.087	-0.065	12.439	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.039	11.910	0.063	0.063	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.011	-0.014	15.114	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.028	10.711	0.085	0.085	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.818	-0.909	16.863	0.175	0.175	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.868	-0.929	20.516	0.090	0.090	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.069	-0.046	14.818	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.012	17.582	0.057	0.057	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	0.011	19.619	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.934	20.749	-0.178	-0.178	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.881	0.962	15.796	-0.454	-0.454	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	-0.001	21.118	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.003	0.007	21.808	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.029	22.108	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.022	19.454	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.018	15.625	0.070	0.070	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.019	17.525	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.012	16.953	0.098	0.098	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.004	18.118	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.037	18.544	0.073	0.073	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.004	0.006	20.530	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.006	21.065	0.077	0.077	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.038	-0.015	23.211	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	0.023	20.368	0.055	0.055	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	-0.001	21.249	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.893	0.960	23.429	-0.302	-0.302	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.021	20.759	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.023	24.127	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.006	24.826	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.018	20.130	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	0.005	20.570	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.032	16.682	0.038	0.038	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.021	17.593	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.015	16.655	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.010	-0.010	11.641	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.014	11.807	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.018	13.748	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.938	15.789	-0.218	-0.218	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.016	-0.004	16.576	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.835	0.919	20.138	-0.265	-0.265	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.007	21.947	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.874	-0.952	24.663	0.317	0.317	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.018	26.751	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.007	25.811	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.006	21.746	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.024	-0.008	25.230	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.924	23.765	-0.460	-0.460	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.010	23.850	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.010	22.447	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.894	0.915	25.419	-0.183	-0.183	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.071	-0.057	21.825	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.975	22.768	-0.205	-0.205	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.020	0.019	19.025	0.038	0.038	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.008	19.515	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.906	15.897	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.014	15.948	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.011	19.117	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.007	18.738	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.047	0.011	19.313	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.053	-0.007	19.906	0.020	0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.002	-0.029	18.306	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.038	-0.020	12.165	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.035	0.020	16.133	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.018	9.508	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.016	12.906	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.041	8.937	0.200	0.200	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.008	9.546	-0.369	-0.369	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.021	-0.002	6.349	0.502	0.502	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.006	10.834	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.016	12.591	-0.189	-0.189	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.017	14.198	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.019	13.745	0.149	0.149	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.022	11.303	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	-0.006	13.218	-0.158	-0.158	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.016	13.404	0.138	0.138	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.006	7.855	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.020	-0.009	14.822	0.133	0.133	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	-0.004	12.150	0.030	0.030	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.029	14.861	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.029	12.671	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.702	0.806	14.128	0.187	0.187	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.044	0.008	16.582	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.011	15.303	0.076	0.076	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	-0.014	14.708	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	0.002	10.776	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	0.001	8.747	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.935	9.478	0.461	0.461	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.014	7.722	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.019	6.549	-0.679	-0.679	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.013	0.015	3.025	-0.833	0.684	0.319	-0.534	-1.302	0.005
141	A	141	LEU	0	0.067	0.048	2.524	-7.887	-5.463	1.310	-1.251	-2.482	-0.013
142	A	142	ASN	0	0.008	-0.004	1.902	-15.651	-13.818	11.996	-5.217	-8.612	0.042
143	A	143	GLY	0	0.059	0.039	2.810	0.313	-1.743	0.200	2.555	-0.699	0.000
144	A	144	SER	0	0.002	0.001	3.709	-0.878	-0.227	0.028	-0.196	-0.482	0.001
145	A	145	CYS	0	-0.053	0.002	2.727	-0.857	-0.297	1.939	-0.648	-1.851	0.005
146	A	146	GLY	0	0.063	0.014	4.909	-0.228	-0.180	0.000	-0.008	-0.041	0.000
147	A	147	SER	0	-0.052	-0.027	7.502	-0.362	-0.362	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.017	8.956	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.031	11.654	0.019	0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.043	13.533	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.020	-0.004	17.307	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.015	20.885	0.023	0.023	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.951	23.963	0.126	0.126	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.071	0.029	27.505	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.858	-0.912	28.558	0.202	0.202	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.008	0.006	25.362	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	-0.005	19.946	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.006	21.417	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.073	0.027	16.192	0.016	0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.010	0.020	16.246	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.008	0.022	6.559	-0.374	-0.374	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.013	0.038	8.753	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.017	0.007	1.971	-14.398	-16.657	9.953	-3.292	-4.402	0.038
164	A	164	HIS	0	-0.004	-0.005	4.809	-0.388	-0.229	0.000	-0.016	-0.143	0.000
165	A	165	MET	0	-0.006	0.012	3.211	-3.293	-1.812	0.105	-0.620	-0.966	-0.004
166	A	166	GLU	-1	-0.808	-0.861	2.621	-21.600	-15.417	3.554	-3.498	-6.239	-0.012
167	A	167	LEU	0	-0.035	-0.016	4.335	-2.205	-1.837	0.012	-0.117	-0.263	0.001
168	A	168	PRO	0	0.000	-0.015	7.072	-1.013	-1.013	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.013	-0.007	8.235	-0.209	-0.209	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.006	0.013	6.334	0.209	0.209	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	0.003	6.795	0.527	0.527	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.014	-0.018	3.573	0.247	0.980	0.018	-0.205	-0.546	0.001
173	A	173	ALA	0	0.032	0.008	5.863	-0.610	-0.610	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.003	5.987	0.450	0.450	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	0.003	8.326	-0.176	-0.176	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.699	-0.826	11.558	0.346	0.346	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.034	13.797	0.033	0.033	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.926	-0.936	15.694	0.174	0.174	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.004	13.549	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.022	14.111	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	0.007	8.089	0.066	0.066	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.053	-0.012	12.317	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.010	13.002	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.032	15.038	0.031	0.031	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	0.009	10.465	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.019	11.860	0.126	0.126	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.696	-0.803	8.825	-0.220	-0.220	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.872	0.939	9.767	0.600	0.600	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.028	0.015	5.728	-0.395	-0.395	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.032	-0.025	8.756	0.191	0.191	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.009	-0.003	10.645	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.030	0.022	10.477	0.445	0.445	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.015	12.236	-0.182	-0.182	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.006	13.272	0.121	0.121	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.004	15.268	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.014	18.000	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.883	16.175	-0.396	-0.396	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.035	18.818	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.012	20.901	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.038	-0.005	19.408	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.030	23.786	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.008	0.004	26.521	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	-0.014	22.070	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.034	25.334	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.005	27.181	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.023	27.903	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.011	-0.014	26.301	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.002	28.523	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.035	31.679	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.009	0.009	29.862	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.003	31.258	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.013	32.794	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.003	-0.007	34.346	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.034	32.672	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.005	35.463	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.850	-0.918	33.007	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.879	0.913	35.876	0.046	0.046	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.008	33.068	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.020	0.009	34.176	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.011	37.271	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.010	0.003	39.453	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.948	42.048	0.080	0.080	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.017	41.949	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.003	42.347	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.044	38.582	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.016	0.013	41.496	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.025	36.215	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.019	-0.005	37.569	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.866	38.633	-0.130	-0.130	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.021	31.845	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.009	33.781	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.003	33.903	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	0.001	33.669	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.004	30.381	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.000	29.841	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.965	30.154	0.212	0.212	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.029	29.088	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.010	24.578	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.024	0.007	24.934	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.889	24.136	-0.185	-0.185	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.009	26.974	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	0.003	29.739	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.003	31.400	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.030	33.821	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.919	32.053	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	0.003	27.741	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.009	32.088	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.852	-0.917	35.631	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.017	-0.003	29.842	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.027	-0.012	31.077	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.032	34.317	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.024	-0.029	35.572	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.014	0.021	31.743	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.024	36.442	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.045	-0.020	39.148	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.015	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.048	37.520	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.022	40.752	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.006	0.008	39.213	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.062	39.882	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.025	35.665	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.011	37.511	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.780	-0.873	39.669	-0.072	-0.072	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.016	34.583	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.083	-0.045	35.118	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.012	36.097	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	0.000	36.868	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.005	29.843	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.919	33.509	0.112	0.112	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.835	-0.927	35.532	-0.153	-0.153	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	0.004	31.957	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.023	29.146	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.136	-0.066	32.347	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.069	-0.045	35.621	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.030	31.977	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.016	28.673	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.098	-0.044	32.848	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.016	32.260	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.910	0.987	33.266	0.158	0.158	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.005	29.175	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.011	0.010	29.579	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.005	28.308	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.006	27.293	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.024	23.474	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.004	25.542	0.015	0.015	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.018	21.146	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.012	25.642	0.024	0.024	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.751	-0.828	21.204	-0.223	-0.223	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.808	20.203	-0.191	-0.191	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.865	16.030	-0.060	-0.060	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.012	20.356	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.033	0.022	22.819	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.006	25.349	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.018	26.841	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.725	-0.800	23.099	0.101	0.101	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.008	26.443	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.025	0.011	29.114	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.947	24.049	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	-0.024	25.321	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.089	-0.046	29.452	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.026	-0.010	32.841	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.033	0.003	32.287	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.039	30.599	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	30.070	0.156	0.156	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.028	-0.031	1.877	-13.881	-17.805	12.182	-4.441	-3.817	-0.050
306	A	502	HOH	0	0.003	-0.004	21.803	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.014	-0.035	19.710	0.020	0.020	0.000	0.000	0.000	0.000
308	A	515	HOH	0	0.018	-0.003	26.910	0.000	0.000	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.050	-0.047	18.936	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	521	HOH	0	-0.038	-0.033	7.415	-0.159	-0.159	0.000	0.000	0.000	0.000
311	A	522	HOH	0	-0.034	-0.036	37.081	0.000	0.000	0.000	0.000	0.000	0.000
312	A	527	HOH	0	-0.004	-0.002	24.210	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	537	HOH	0	-0.025	-0.038	21.185	0.011	0.011	0.000	0.000	0.000	0.000
314	A	538	HOH	0	-0.019	-0.019	9.003	-0.181	-0.181	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.043	-0.046	13.701	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	543	HOH	0	-0.009	-0.030	12.278	0.003	0.003	0.000	0.000	0.000	0.000
317	A	547	HOH	0	0.006	0.007	7.379	0.008	0.008	0.000	0.000	0.000	0.000
318	A	554	HOH	0	-0.009	-0.004	28.531	0.000	0.000	0.000	0.000	0.000	0.000
319	A	562	HOH	0	-0.001	-0.003	25.162	0.005	0.005	0.000	0.000	0.000	0.000
320	A	564	HOH	0	-0.020	-0.017	44.060	0.001	0.001	0.000	0.000	0.000	0.000
321	A	565	HOH	0	-0.026	-0.020	26.555	0.004	0.004	0.000	0.000	0.000	0.000
322	A	566	HOH	0	-0.022	-0.019	21.340	0.003	0.003	0.000	0.000	0.000	0.000
323	A	574	HOH	0	-0.032	-0.062	24.380	0.006	0.006	0.000	0.000	0.000	0.000
324	A	588	HOH	0	0.007	-0.001	42.305	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	589	HOH	0	-0.037	-0.027	38.121	0.000	0.000	0.000	0.000	0.000	0.000
326	A	591	HOH	0	0.019	-0.007	19.402	0.028	0.028	0.000	0.000	0.000	0.000
327	A	598	HOH	0	-0.047	-0.036	43.790	0.001	0.001	0.000	0.000	0.000	0.000
328	A	605	HOH	0	-0.063	-0.045	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	606	HOH	0	-0.017	-0.019	15.595	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	611	HOH	0	-0.017	-0.011	24.117	0.003	0.003	0.000	0.000	0.000	0.000
331	A	613	HOH	0	0.003	-0.001	42.096	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	614	HOH	0	-0.014	-0.019	11.904	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	616	HOH	0	-0.014	-0.012	17.703	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	618	HOH	0	-0.047	-0.046	8.999	0.021	0.021	0.000	0.000	0.000	0.000
335	A	619	HOH	0	-0.008	-0.004	16.764	0.027	0.027	0.000	0.000	0.000	0.000
336	A	620	HOH	0	-0.026	-0.037	17.418	0.004	0.004	0.000	0.000	0.000	0.000
337	A	629	HOH	0	-0.005	-0.006	14.048	0.027	0.027	0.000	0.000	0.000	0.000
338	A	630	HOH	0	0.016	0.009	21.741	0.019	0.019	0.000	0.000	0.000	0.000
339	A	632	HOH	0	-0.021	-0.029	10.748	0.070	0.070	0.000	0.000	0.000	0.000
340	A	638	HOH	0	0.031	0.018	26.135	0.010	0.010	0.000	0.000	0.000	0.000
341	A	641	HOH	0	0.007	-0.005	14.895	0.024	0.024	0.000	0.000	0.000	0.000
342	A	646	HOH	0	-0.005	-0.009	24.980	0.007	0.007	0.000	0.000	0.000	0.000
343	A	649	HOH	0	-0.006	-0.009	21.912	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	656	HOH	0	0.027	0.012	46.605	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	658	HOH	0	-0.038	-0.035	34.790	0.005	0.005	0.000	0.000	0.000	0.000
346	A	660	HOH	0	-0.013	-0.012	19.413	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	662	HOH	0	0.027	0.008	41.499	0.001	0.001	0.000	0.000	0.000	0.000
348	A	671	HOH	0	0.018	0.006	27.654	0.005	0.005	0.000	0.000	0.000	0.000
349	A	681	HOH	0	0.038	0.020	2.255	-1.614	0.388	1.573	-1.497	-2.078	-0.004
350	A	694	HOH	0	-0.052	-0.040	23.206	0.003	0.003	0.000	0.000	0.000	0.000
351	A	695	HOH	0	0.034	0.003	3.398	0.459	0.736	0.011	-0.128	-0.160	0.001
352	A	712	HOH	0	0.012	-0.002	41.334	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	714	HOH	0	0.008	-0.004	28.233	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	787	HOH	0	-0.016	-0.021	25.292	0.005	0.005	0.000	0.000	0.000	0.000
355	A	788	HOH	0	-0.040	-0.030	22.393	0.009	0.009	0.000	0.000	0.000	0.000
356	A	818	HOH	0	0.011	0.006	41.054	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	822	HOH	0	0.031	0.024	40.095	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #358(A:404:AWP )