FMO DATABASE

FMODB ID: Q864Y

Calculation Name: 5R83-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-phenyl-n'-pyridin-3-ylurea

ligand 3-letter code: K0G

PDB ID: 5R83

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandResidueName	K0G
LigandFragmentNumber	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4447915.156809
FMO2-HF: Nuclear repulsion	4323799.384784
FMO2-HF: Total energy	-124115.772025
FMO2-MP2: Total energy	-124465.377707

3D Structure

Snapshot

Ligand structure

K0G

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.
-62.784	-50.320	55.612	-18.244	-49.830	-0.045

Interactive mode: IFIE and PIEDA for fragment #335(A:404:K0G )

Summations of interaction energy for fragment #335(A:404:K0G )

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.
-62.784	-50.32	55.612	-18.244	-49.83	0.045

Interaction energy analysis for fragmet #335(A:404:K0G )

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 : 0.027

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	0.032	0.008	34.255	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.070	-0.020	30.841	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.012	-0.006	25.510	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.930	0.952	22.613	-0.162	-0.162	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.921	0.973	17.618	-0.485	-0.485	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.001	20.449	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.018	17.512	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.022	19.453	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.006	20.249	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.033	18.204	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.035	20.084	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.937	0.965	22.525	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.032	16.345	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.838	-0.905	18.320	0.146	0.146	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.016	19.332	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.024	18.593	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.015	12.746	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	15.706	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.015	0.007	13.419	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.017	12.493	0.054	0.054	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.024	0.028	12.064	-0.212	-0.212	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.019	0.008	11.838	0.207	0.207	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	-0.004	11.990	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.013	11.137	0.124	0.124	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.006	0.024	6.675	-0.384	-0.384	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.013	-0.019	9.173	0.361	0.361	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.027	6.291	-0.468	-0.468	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.063	-0.032	8.512	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.005	10.947	0.075	0.075	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.009	0.005	13.655	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.019	15.868	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.008	19.373	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.876	21.990	0.177	0.177	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.917	-0.949	24.650	0.078	0.078	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.008	18.980	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.005	15.831	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.001	0.008	14.496	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.008	10.738	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.034	5.981	0.043	0.043	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.822	0.885	7.490	-0.714	-0.714	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.063	-0.047	2.605	-2.684	-0.579	0.689	-0.580	-2.213	-0.003
42	A	42	VAL	0	0.014	0.006	6.383	-0.492	-0.492	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.046	8.592	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.034	6.670	0.160	0.160	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.043	0.028	7.968	-0.465	-0.465	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.023	-0.039	5.720	0.111	0.111	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.870	-0.934	6.185	-1.099	-1.099	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.808	-0.901	8.428	-0.390	-0.390	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.042	-0.008	2.467	-0.136	-4.305	13.537	-2.288	-7.080	0.017
50	A	50	LEU	0	0.014	0.031	4.437	-0.160	0.078	0.000	-0.021	-0.217	0.000
51	A	51	ASN	0	-0.077	-0.030	6.472	0.184	0.184	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.056	5.566	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.023	8.752	0.076	0.076	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.030	4.836	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.841	-0.908	11.635	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.903	-0.960	15.217	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.042	10.596	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.017	14.108	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.022	15.856	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.938	17.831	0.165	0.165	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.878	0.954	14.211	0.492	0.492	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	0.001	18.814	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.072	0.048	20.111	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.039	0.096	20.905	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.012	17.644	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.010	13.623	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.006	16.584	0.062	0.062	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.052	0.027	16.610	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.043	-0.019	18.079	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.085	0.041	18.684	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.005	20.754	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.010	0.002	21.064	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.034	-0.011	23.437	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.052	-0.030	20.771	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.009	21.471	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.936	0.977	23.161	0.083	0.083	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.012	19.918	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.055	23.074	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	-0.013	23.064	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.021	17.836	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.003	18.194	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.052	0.051	12.607	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.030	0.024	14.528	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.024	12.793	0.030	0.030	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.016	7.581	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.010	8.905	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.010	11.555	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.951	13.638	-0.232	-0.232	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.018	15.144	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.957	0.995	18.671	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.007	21.397	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.907	-0.960	24.041	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.013	26.595	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	-0.002	26.101	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.029	-0.030	22.025	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.000	25.486	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.960	24.587	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.024	24.059	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.058	-0.008	22.795	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.949	25.687	-0.174	-0.174	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.057	22.331	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.978	23.073	-0.347	-0.347	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.017	19.405	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.015	19.714	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.902	14.304	-0.901	-0.901	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.024	16.008	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.016	19.249	0.068	0.068	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.005	18.829	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.014	19.164	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	0.016	19.983	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.048	17.927	0.113	0.113	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.005	-0.005	12.123	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.008	15.837	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.013	9.346	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.015	12.797	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.044	8.696	0.161	0.161	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.021	0.025	9.692	-0.322	-0.322	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.048	0.028	6.273	0.134	0.134	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	0.001	10.943	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.013	12.790	0.033	0.033	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.024	14.389	0.076	0.076	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.018	-0.016	13.877	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.086	-0.051	11.234	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.002	12.997	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.008	13.231	0.122	0.122	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	-0.003	7.491	0.026	0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.026	14.279	0.105	0.105	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.008	11.478	0.078	0.078	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.003	14.129	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.032	12.985	0.229	0.229	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.839	13.732	-1.137	-1.137	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.017	16.427	0.063	0.063	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.015	14.980	0.090	0.090	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.026	13.979	0.135	0.135	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.024	-0.015	10.747	0.238	0.238	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.011	8.477	-0.423	-0.423	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.913	0.960	9.018	-0.529	-0.529	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.019	7.144	-0.299	-0.299	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.042	6.006	-0.632	-0.632	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	-0.005	2.492	-1.219	0.300	0.996	-0.710	-1.804	0.005
141	A	141	LEU	0	0.055	0.040	2.239	-7.629	-7.063	4.579	-1.775	-3.370	-0.016
142	A	142	ASN	0	0.051	0.013	2.763	-4.712	-0.982	1.932	-1.697	-3.965	-0.005
143	A	143	GLY	0	0.047	0.024	3.730	0.800	0.977	0.039	0.170	-0.386	0.001
144	A	144	SER	0	-0.027	-0.023	3.833	0.939	1.520	0.014	-0.164	-0.431	0.001
145	A	145	CYS	0	-0.042	0.000	2.764	-1.989	-0.244	1.184	-0.780	-2.150	0.007
146	A	146	GLY	0	0.077	0.023	5.255	-0.884	-0.827	0.000	-0.005	-0.052	0.000
147	A	147	SER	0	-0.047	-0.032	7.777	-0.418	-0.418	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.022	9.226	0.374	0.374	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.011	-0.015	11.914	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.035	13.775	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.014	17.529	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.024	20.963	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.953	24.068	0.290	0.290	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.063	0.027	27.620	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.889	-0.954	28.436	0.200	0.200	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.091	-0.035	26.684	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.003	20.188	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	0.000	21.639	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.051	0.011	16.378	0.054	0.054	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.008	15.424	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.017	6.583	-0.289	-0.289	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.013	0.035	8.925	-0.254	-0.254	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	0.001	1.951	-13.861	-16.457	10.643	-3.598	-4.448	0.036
164	A	164	HIS	0	-0.038	-0.012	3.995	-1.551	-1.144	0.001	-0.077	-0.331	0.000
165	A	165	MET	0	0.033	0.025	2.169	-10.090	-6.367	7.451	-3.406	-7.768	-0.001
166	A	166	GLU	-1	-0.873	-0.923	2.094	-14.752	-11.361	7.005	-2.955	-7.440	0.006
167	A	167	LEU	0	-0.028	-0.012	4.107	-0.288	0.235	0.014	-0.086	-0.451	0.001
168	A	168	PRO	0	0.012	-0.004	6.898	-0.853	-0.853	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.019	9.006	-0.401	-0.401	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.010	6.159	-0.431	-0.431	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.001	6.546	-0.421	-0.421	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.020	3.117	1.341	2.401	0.055	-0.299	-0.816	0.000
173	A	173	ALA	0	0.049	0.018	5.866	-1.567	-1.567	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.006	6.007	1.252	1.252	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.003	8.376	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.747	-0.863	10.915	0.926	0.926	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.024	13.321	0.028	0.028	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.983	-0.969	15.494	0.392	0.392	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.001	11.787	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.001	11.184	0.020	0.020	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.001	4.562	-0.048	0.058	0.000	-0.004	-0.102	0.000
182	A	182	TYR	0	-0.075	-0.044	10.546	-0.334	-0.334	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.001	11.373	0.273	0.273	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.019	12.376	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.042	-0.009	7.144	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.011	5.790	-0.288	-0.288	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.822	2.492	0.316	0.995	0.454	-0.391	-0.742	-0.001
188	A	188	ARG	1	0.857	0.889	3.041	-1.005	-0.155	0.269	0.230	-1.350	-0.001
189	A	189	GLN	0	0.008	0.004	2.006	-1.747	-2.224	6.527	-1.742	-4.308	-0.001
190	A	190	THR	0	-0.031	-0.022	2.888	1.806	-0.034	0.223	1.936	-0.319	-0.001
191	A	191	ALA	0	-0.002	-0.010	6.062	0.619	0.619	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.014	4.650	-0.290	-0.201	0.000	-0.002	-0.087	0.000
193	A	193	ALA	0	-0.010	-0.004	9.156	0.323	0.323	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.005	12.446	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.006	14.151	-0.185	-0.185	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.012	17.674	0.077	0.077	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.912	15.483	1.091	1.091	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.039	-0.046	18.307	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.004	0.004	20.381	0.050	0.050	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.003	19.075	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.040	23.263	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.006	0.001	26.151	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.013	-0.017	21.519	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.014	24.766	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.012	26.572	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.032	0.023	27.312	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.003	25.607	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.004	27.925	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.023	-0.036	31.090	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.023	29.204	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	0.006	30.696	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.008	32.168	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.031	-0.012	33.710	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.046	32.026	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.039	-0.012	34.728	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.800	-0.883	32.152	0.145	0.145	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.872	0.909	35.212	-0.126	-0.126	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.042	-0.021	32.587	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.012	-0.008	33.602	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.006	36.741	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.012	39.077	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.944	41.443	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.017	41.272	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.008	41.693	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.042	38.007	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	0.017	40.771	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.039	35.493	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	-0.014	36.983	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.870	38.233	0.202	0.202	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.005	31.174	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.002	33.115	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.003	33.555	0.014	0.014	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.004	33.276	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.002	30.027	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.039	0.016	29.417	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.891	0.965	29.548	-0.212	-0.212	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.032	28.339	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	0.002	23.933	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.004	-0.007	24.368	0.043	0.043	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.872	-0.901	23.841	0.590	0.590	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.019	26.579	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.041	-0.020	29.511	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	0.005	31.172	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.020	-0.022	33.674	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.910	32.357	0.310	0.310	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.011	27.764	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.022	32.065	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.910	35.427	0.235	0.235	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.031	29.722	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.012	30.609	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.027	33.909	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.018	35.169	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.002	0.006	31.084	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.014	35.794	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.016	38.555	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.014	35.665	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.042	36.746	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.020	39.987	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.008	38.391	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.043	39.389	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.052	0.021	35.265	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.022	37.002	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.808	-0.892	39.118	0.165	0.165	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.024	34.005	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.048	-0.027	34.535	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.020	35.524	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.017	36.164	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	0.003	29.413	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.883	0.922	32.930	-0.187	-0.187	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.924	-0.980	35.012	0.166	0.166	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.001	31.338	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.015	28.606	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.040	31.797	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.021	35.029	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.018	31.508	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.010	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.055	-0.034	32.219	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.005	31.750	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.956	32.663	-0.139	-0.139	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.010	-0.014	28.652	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.011	0.003	28.888	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	-0.004	27.663	0.015	0.015	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.006	26.686	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.005	0.002	23.271	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.002	24.959	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.017	20.186	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.018	24.823	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.749	-0.807	20.620	0.425	0.425	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.834	19.603	0.636	0.636	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.805	-0.897	15.381	1.005	1.005	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.013	19.738	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.006	-0.014	22.483	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.011	24.801	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.012	26.804	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.757	-0.830	22.491	0.478	0.478	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.001	25.909	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.016	28.505	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.931	0.965	24.439	-0.394	-0.394	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.020	-0.008	24.950	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.039	28.969	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.088	-0.027	32.305	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.014	0.013	31.691	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.069	-0.041	30.140	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.943	-0.964	29.823	0.217	0.217	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.056	-0.097	19.403	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	506	HOH	0	-0.019	-0.082	24.738	0.001	0.001	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.011	-0.030	21.117	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.065	-0.053	17.711	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.060	-0.059	23.225	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.003	-0.020	12.437	0.058	0.058	0.000	0.000	0.000	0.000
311	A	537	HOH	0	0.025	0.033	23.471	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	548	HOH	0	-0.054	-0.047	43.252	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.023	-0.033	20.469	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	562	HOH	0	-0.027	-0.030	12.987	0.083	0.083	0.000	0.000	0.000	0.000
315	A	577	HOH	0	-0.026	-0.034	17.530	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	580	HOH	0	0.010	0.009	14.261	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	596	HOH	0	-0.035	-0.039	5.560	-0.148	-0.148	0.000	0.000	0.000	0.000
318	A	599	HOH	0	0.016	0.017	17.712	0.005	0.005	0.000	0.000	0.000	0.000
319	A	608	HOH	0	0.031	0.019	23.482	0.011	0.011	0.000	0.000	0.000	0.000
320	A	614	HOH	0	-0.038	-0.027	22.163	0.016	0.016	0.000	0.000	0.000	0.000
321	A	623	HOH	0	-0.002	-0.013	21.325	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	629	HOH	0	-0.010	-0.013	10.464	0.217	0.217	0.000	0.000	0.000	0.000
323	A	632	HOH	0	-0.004	-0.020	23.775	0.013	0.013	0.000	0.000	0.000	0.000
324	A	640	HOH	0	0.015	0.012	19.638	0.004	0.004	0.000	0.000	0.000	0.000
325	A	647	HOH	0	-0.018	-0.015	24.016	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	649	HOH	0	0.008	0.000	10.288	0.030	0.030	0.000	0.000	0.000	0.000
327	A	650	HOH	0	0.002	0.002	23.669	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	657	HOH	0	-0.004	-0.004	43.468	0.001	0.001	0.000	0.000	0.000	0.000
329	A	659	HOH	0	0.009	0.007	8.950	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	663	HOH	0	0.017	-0.005	7.160	0.025	0.025	0.000	0.000	0.000	0.000
331	A	688	HOH	0	0.027	0.018	41.291	0.002	0.002	0.000	0.000	0.000	0.000
332	A	707	HOH	0	0.016	0.003	40.813	0.002	0.002	0.000	0.000	0.000	0.000
333	A	713	HOH	0	0.020	0.012	27.031	0.003	0.003	0.000	0.000	0.000	0.000
334	A	821	HOH	0	0.031	0.019	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #335(A:404:K0G )