FMO DATABASE

FMODB ID: JMGR9

Calculation Name: 5REH-A-Xray170

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: 2020-11-02

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	OptH
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	358
LigandResidueName	AWP
LigandFragmentNumber	358
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4549251.834201
FMO2-HF: Nuclear repulsion	4423306.441788
FMO2-HF: Total energy	-125945.392412
FMO2-MP2: Total energy	-126299.821167

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.
-72.777	-49.934	27.117	-18.089	-31.872	-0.008

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.
-72.777	-49.934	27.117	-18.089	-31.872	0.008

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 : 0.002

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	0.020	0.006	34.320	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.018	31.174	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.017	-0.007	26.096	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.964	23.032	0.108	0.108	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.963	17.837	0.168	0.168	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.000	20.961	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.014	17.856	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.018	19.831	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.005	20.492	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.005	-0.057	18.081	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.024	19.771	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.930	0.954	22.167	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.021	15.803	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.771	-0.849	17.722	0.341	0.341	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.024	18.729	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.019	-0.008	18.010	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.014	12.146	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.011	15.158	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.007	13.458	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.020	12.738	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.024	12.441	0.156	0.156	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.026	0.000	13.406	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.042	-0.013	13.623	0.065	0.065	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.014	12.455	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.024	0.038	7.870	0.303	0.303	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.019	9.693	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.089	-0.046	6.905	0.309	0.309	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.021	7.942	-0.375	-0.375	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.000	10.401	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.014	13.167	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.012	15.424	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.006	18.975	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.888	21.576	0.228	0.228	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.904	-0.947	24.275	0.257	0.257	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	0.003	19.810	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.012	15.979	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.021	0.009	15.009	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.005	11.234	0.062	0.062	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.027	7.092	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.874	9.901	-0.190	-0.190	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.065	-0.049	4.719	0.144	0.245	0.000	-0.002	-0.098	0.000
42	A	42	VAL	0	0.006	0.004	9.436	0.078	0.078	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.041	10.338	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.039	10.026	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.038	0.009	10.771	0.144	0.144	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.010	-0.008	6.995	0.078	0.078	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.890	-0.968	9.089	0.968	0.968	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.826	-0.897	12.470	0.384	0.384	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.070	-0.012	7.708	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.028	0.034	10.452	-0.182	-0.182	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.077	-0.046	12.456	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.049	12.350	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.013	15.467	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.019	-0.049	11.159	0.050	0.050	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.880	-0.944	17.191	0.228	0.228	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.901	-0.953	20.835	0.191	0.191	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.073	-0.049	15.115	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.012	17.949	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	0.005	19.901	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.938	20.938	-0.255	-0.255	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.888	0.962	16.712	-0.503	-0.503	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.009	-0.019	21.350	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.007	21.984	0.038	0.038	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.025	0.072	22.240	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.019	19.679	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.040	0.025	15.825	0.058	0.058	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.017	17.606	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.022	16.977	0.074	0.074	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.058	-0.021	18.084	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.083	0.040	18.359	0.050	0.050	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.007	0.005	20.293	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	-0.005	20.864	0.059	0.059	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.037	-0.011	23.233	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.021	20.317	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.001	20.933	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.914	0.949	23.456	-0.241	-0.241	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.020	20.935	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.044	-0.025	24.217	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.024	-0.014	24.880	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.019	20.308	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	-0.002	20.687	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.037	16.896	0.039	0.039	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.006	17.768	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.027	16.773	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.003	-0.009	11.810	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.015	12.008	0.047	0.047	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.009	13.899	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.949	15.857	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.016	-0.003	16.661	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.944	0.986	20.169	-0.216	-0.216	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.011	21.864	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.955	24.622	0.252	0.252	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.052	-0.017	26.614	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	-0.009	25.707	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	0.001	21.481	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.021	-0.005	25.074	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.908	0.951	23.885	-0.310	-0.310	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	0.004	23.625	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.002	22.209	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.938	0.959	25.267	-0.132	-0.132	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.067	-0.057	21.916	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.966	0.974	22.678	-0.160	-0.160	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.023	18.987	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.009	19.498	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.905	16.032	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.017	15.878	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.005	19.168	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.003	18.777	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.004	19.243	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.031	0.069	19.755	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.041	18.184	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.011	12.160	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.012	15.979	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.016	9.351	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.022	12.766	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.039	8.918	0.189	0.189	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	0.006	9.446	-0.330	-0.330	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.006	-0.024	6.315	0.411	0.411	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	-0.001	10.854	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.007	12.334	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.022	13.906	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	-0.014	13.650	0.100	0.100	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.023	11.329	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.003	-0.005	13.199	-0.135	-0.135	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.013	13.347	0.129	0.129	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.018	-0.004	7.910	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.008	14.640	0.121	0.121	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.000	11.290	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.020	14.631	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.053	12.975	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.834	13.843	0.187	0.187	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.007	16.506	0.044	0.044	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.026	14.990	0.079	0.079	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.030	14.808	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.009	10.764	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.001	8.553	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.910	0.954	9.216	0.481	0.481	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.055	0.033	7.476	0.010	0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.020	-0.001	6.276	-0.762	-0.762	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	0.007	2.795	-1.382	0.271	0.927	-0.710	-1.870	0.007
141	A	141	LEU	0	0.050	0.037	2.377	-8.226	-6.456	2.519	-1.376	-2.913	-0.012
142	A	142	ASN	0	0.048	0.003	2.380	-7.885	-2.687	4.024	-2.790	-6.432	0.016
143	A	143	GLY	0	0.042	0.036	2.984	-0.196	-1.083	0.154	1.330	-0.598	0.001
144	A	144	SER	0	0.014	0.028	3.408	-1.112	-0.247	0.067	-0.303	-0.629	0.002
145	A	145	CYS	0	-0.043	0.024	2.786	-0.810	-0.296	1.916	-0.678	-1.752	0.003
146	A	146	GLY	0	0.066	0.013	4.763	-0.177	-0.125	0.000	-0.011	-0.042	0.000
147	A	147	SER	0	-0.056	-0.031	7.277	-0.317	-0.317	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.009	8.786	0.055	0.055	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.031	11.475	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.045	13.363	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.010	17.140	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.010	20.715	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.954	23.771	0.083	0.083	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.068	0.027	27.332	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.907	-0.963	28.385	0.142	0.142	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.103	-0.031	26.359	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	-0.003	19.735	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.009	21.304	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.005	15.931	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.021	0.016	15.205	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.053	0.024	6.422	-0.340	-0.340	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.018	0.040	8.683	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.037	0.025	2.026	-13.462	-14.365	8.241	-3.030	-4.307	0.033
164	A	164	HIS	0	-0.024	-0.005	4.992	-0.423	-0.284	0.000	-0.011	-0.128	0.000
165	A	165	MET	0	0.034	0.030	3.627	-2.251	-1.274	0.031	-0.343	-0.665	-0.002
166	A	166	GLU	-1	-0.764	-0.790	2.627	-26.042	-17.783	3.171	-4.826	-6.605	-0.027
167	A	167	LEU	0	-0.063	-0.029	4.406	-1.650	-1.311	0.008	-0.091	-0.256	0.001
168	A	168	PRO	0	-0.009	-0.019	6.853	-1.036	-1.036	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.018	8.044	-0.229	-0.229	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.020	6.099	0.148	0.148	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.026	0.007	6.490	0.365	0.365	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.013	3.238	0.917	1.724	0.028	-0.207	-0.629	0.000
173	A	173	ALA	0	0.034	0.005	5.997	-0.569	-0.569	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.014	6.147	0.451	0.451	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.018	0.003	8.460	-0.152	-0.152	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.821	11.685	0.341	0.341	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.029	-0.042	13.857	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.922	-0.935	15.728	0.184	0.184	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.009	13.701	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.015	14.323	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.001	8.402	0.050	0.050	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.076	-0.048	12.491	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.001	13.203	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.030	14.974	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	0.010	10.788	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.015	0.008	12.231	0.081	0.081	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.679	-0.798	9.182	0.092	0.092	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.863	0.924	10.128	0.153	0.153	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.019	0.013	5.684	-0.147	-0.147	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.033	-0.025	8.895	0.107	0.107	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.012	-0.005	10.577	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.015	10.801	0.261	0.261	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.021	11.976	-0.165	-0.165	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.009	0.002	13.288	0.103	0.103	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.007	15.292	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.022	17.787	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.831	-0.913	15.614	-0.367	-0.367	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.043	-0.057	18.545	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.009	0.002	20.619	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.003	19.386	0.024	0.024	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.041	23.512	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	-0.001	26.420	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	-0.011	21.841	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.029	25.053	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.005	26.889	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.023	27.678	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.010	-0.013	25.883	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.000	28.240	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.040	31.386	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.009	29.600	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	0.018	30.960	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.003	32.507	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.035	33.983	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.049	32.347	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.033	-0.011	35.194	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.825	-0.891	32.497	-0.129	-0.129	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.938	0.946	35.578	0.070	0.070	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.049	-0.021	32.901	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.006	34.028	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.029	36.955	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.006	39.373	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.942	41.733	0.083	0.083	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.057	-0.020	41.500	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.073	0.031	42.038	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.031	38.323	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	0.018	41.227	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.013	35.886	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.024	37.313	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.886	38.361	-0.114	-0.114	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.015	31.500	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.052	0.025	33.384	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.030	0.003	33.628	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.002	33.291	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.007	30.074	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.003	29.554	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.962	29.875	0.179	0.179	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.029	28.806	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.024	0.003	24.262	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.002	24.644	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.851	-0.878	24.029	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.017	26.765	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.016	29.672	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.012	-0.010	31.450	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.035	33.782	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.833	-0.902	32.042	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.008	-0.016	27.819	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.036	-0.018	32.004	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.911	35.463	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.007	0.004	29.674	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.016	30.877	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.029	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.024	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.023	31.484	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.036	-0.012	36.192	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.044	-0.021	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.012	38.550	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.058	37.190	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.027	40.485	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.003	0.010	38.746	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.052	39.608	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.028	35.476	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.018	37.229	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.802	-0.893	39.388	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.020	34.298	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.081	-0.040	34.823	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.010	35.795	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.034	0.012	36.375	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.010	29.570	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.910	33.194	0.101	0.101	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.915	-0.971	35.222	-0.137	-0.137	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.045	-0.005	31.568	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.024	29.120	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.103	-0.044	32.028	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.013	-0.011	35.300	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.021	31.650	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.010	29.226	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.030	32.521	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.012	31.938	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.909	0.972	32.943	0.163	0.163	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.006	-0.015	29.089	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.013	29.266	0.016	0.016	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.007	27.977	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.032	-0.009	27.001	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.036	-0.022	23.407	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.001	-0.015	25.216	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.018	20.981	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.011	25.324	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.756	-0.796	20.846	-0.285	-0.285	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.831	19.898	-0.197	-0.197	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.821	-0.908	15.621	-0.130	-0.130	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.021	-0.004	20.084	0.030	0.030	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.028	0.026	22.727	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.004	25.141	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.018	26.830	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.807	22.763	0.047	0.047	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.019	-0.008	26.230	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.021	0.007	28.879	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.919	0.952	24.528	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.020	-0.015	25.361	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.046	29.244	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.016	32.619	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.002	0.015	32.110	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.034	30.405	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.937	-0.962	29.926	0.093	0.093	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.107	-0.131	2.000	-7.998	-5.854	4.921	-3.838	-3.227	-0.016
306	A	502	HOH	0	-0.061	-0.085	22.005	0.002	0.002	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.035	-0.086	19.725	0.016	0.016	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.009	-0.070	26.517	0.003	0.003	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.064	-0.069	18.903	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	521	HOH	0	-0.039	-0.043	6.870	-0.275	-0.275	0.000	0.000	0.000	0.000
311	A	522	HOH	0	-0.071	-0.068	36.536	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	527	HOH	0	-0.039	-0.042	23.803	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	537	HOH	0	-0.024	-0.038	21.012	0.005	0.005	0.000	0.000	0.000	0.000
314	A	538	HOH	0	-0.025	-0.031	8.783	-0.118	-0.118	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.043	-0.051	13.300	0.006	0.006	0.000	0.000	0.000	0.000
316	A	543	HOH	0	-0.005	-0.027	11.948	0.005	0.005	0.000	0.000	0.000	0.000
317	A	547	HOH	0	0.003	0.010	7.128	0.034	0.034	0.000	0.000	0.000	0.000
318	A	554	HOH	0	0.007	0.030	28.761	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	562	HOH	0	-0.006	-0.009	24.436	0.000	0.000	0.000	0.000	0.000	0.000
320	A	564	HOH	0	-0.016	-0.027	43.745	0.001	0.001	0.000	0.000	0.000	0.000
321	A	565	HOH	0	-0.001	-0.011	26.330	0.001	0.001	0.000	0.000	0.000	0.000
322	A	566	HOH	0	-0.025	-0.015	21.039	0.001	0.001	0.000	0.000	0.000	0.000
323	A	574	HOH	0	-0.022	-0.048	24.138	0.004	0.004	0.000	0.000	0.000	0.000
324	A	588	HOH	0	0.018	0.025	42.057	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	589	HOH	0	-0.037	-0.033	37.912	0.000	0.000	0.000	0.000	0.000	0.000
326	A	591	HOH	0	0.044	0.041	18.723	0.003	0.003	0.000	0.000	0.000	0.000
327	A	598	HOH	0	-0.049	-0.040	43.519	0.001	0.001	0.000	0.000	0.000	0.000
328	A	605	HOH	0	-0.048	-0.031	21.632	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	606	HOH	0	0.001	0.004	15.832	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	611	HOH	0	-0.007	0.007	24.113	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	613	HOH	0	0.014	0.014	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	614	HOH	0	0.001	-0.017	11.553	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	616	HOH	0	-0.021	-0.022	17.877	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	618	HOH	0	-0.031	-0.032	9.076	0.007	0.007	0.000	0.000	0.000	0.000
335	A	619	HOH	0	-0.016	-0.024	16.630	0.031	0.031	0.000	0.000	0.000	0.000
336	A	620	HOH	0	0.015	0.014	17.578	0.005	0.005	0.000	0.000	0.000	0.000
337	A	629	HOH	0	-0.001	0.001	14.216	0.018	0.018	0.000	0.000	0.000	0.000
338	A	630	HOH	0	0.024	0.016	21.935	0.014	0.014	0.000	0.000	0.000	0.000
339	A	632	HOH	0	-0.004	0.004	10.702	0.076	0.076	0.000	0.000	0.000	0.000
340	A	638	HOH	0	0.043	0.032	26.056	0.008	0.008	0.000	0.000	0.000	0.000
341	A	641	HOH	0	0.015	0.008	14.900	0.017	0.017	0.000	0.000	0.000	0.000
342	A	646	HOH	0	0.003	0.004	24.609	0.008	0.008	0.000	0.000	0.000	0.000
343	A	649	HOH	0	-0.004	-0.018	21.725	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	656	HOH	0	0.030	0.020	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	658	HOH	0	-0.036	-0.020	34.499	0.005	0.005	0.000	0.000	0.000	0.000
346	A	660	HOH	0	0.013	0.010	19.346	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	662	HOH	0	0.050	0.030	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	671	HOH	0	0.020	0.018	28.667	0.005	0.005	0.000	0.000	0.000	0.000
349	A	681	HOH	0	0.037	0.019	2.256	-0.702	0.775	1.094	-1.030	-1.541	0.001
350	A	694	HOH	0	-0.040	-0.018	23.598	0.003	0.003	0.000	0.000	0.000	0.000
351	A	695	HOH	0	0.017	-0.035	3.342	0.200	0.538	0.016	-0.173	-0.180	0.001
352	A	712	HOH	0	0.015	0.002	40.985	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	714	HOH	0	0.046	0.038	27.571	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	787	HOH	0	-0.027	-0.028	25.158	0.006	0.006	0.000	0.000	0.000	0.000
355	A	788	HOH	0	0.008	0.002	22.828	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	818	HOH	0	0.032	0.019	41.087	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	822	HOH	0	0.003	0.001	39.931	-0.002	-0.002	0.000	0.000	0.000	0.000

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