FMO DATABASE

FMODB ID: Q8GLY

Calculation Name: 5R83-A-Xray108

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: 2020-04-16

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandResidueName	K0G
LigandFragmentNumber	315
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4350836.583387
FMO2-HF: Nuclear repulsion	4228240.547673
FMO2-HF: Total energy	-122596.035713
FMO2-MP2: Total energy	-122941.657777

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.
-80.097	-64.273	50.646	-18.529	-47.939	-0.035

Interactive mode: IFIE and PIEDA for fragment #315(A:1001:K0G )

Summations of interaction energy for fragment #315(A:1001: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.
-80.097	-64.273	50.646	-18.529	-47.939	0.035

Interaction energy analysis for fragmet #315(A:1001:K0G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.025

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	-0.010	-0.005	33.717	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.016	30.688	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.003	-0.015	25.276	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.959	22.812	-0.200	-0.200	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.957	17.672	-0.500	-0.500	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.008	20.196	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.006	0.011	17.279	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.021	19.231	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.003	20.072	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.024	18.112	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.035	19.951	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.936	22.409	-0.509	-0.509	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.016	16.294	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.905	18.146	0.600	0.600	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.088	-0.037	19.161	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.028	-0.015	18.645	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.008	12.655	0.069	0.069	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.005	15.450	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.005	13.873	0.144	0.144	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.022	12.390	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.015	-0.018	12.428	0.037	0.037	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	-0.010	12.135	0.047	0.047	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.006	12.799	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.009	11.646	0.086	0.086	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	0.001	7.552	-0.437	-0.437	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.024	0.012	10.134	0.281	0.281	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.034	-0.007	6.171	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.063	-0.034	8.153	-0.769	-0.769	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.009	10.798	0.228	0.228	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.003	13.560	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.017	15.875	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.009	19.507	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.881	22.059	0.540	0.540	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.869	-0.922	24.666	0.430	0.430	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.004	18.930	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.003	15.757	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.026	0.019	14.557	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.006	10.762	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.032	5.947	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.821	0.882	7.437	-1.631	-1.631	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.043	2.705	-3.296	-1.380	0.656	-0.555	-2.017	-0.005
42	A	42	VAL	0	0.029	0.012	5.858	-0.337	-0.337	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.052	-0.038	8.426	-0.311	-0.311	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.053	-0.015	6.527	-0.143	-0.143	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.030	-0.008	8.859	-0.187	-0.187	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.023	-0.013	6.355	-0.510	-0.510	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.947	-0.972	7.088	-0.687	-0.687	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.801	-0.900	9.249	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.008	2.539	-1.187	-2.401	6.846	-1.253	-4.380	0.010
50	A	50	LEU	0	0.015	0.031	4.872	-0.030	0.104	0.000	-0.003	-0.130	0.000
51	A	51	ASN	0	-0.059	-0.051	6.936	0.148	0.148	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.035	5.601	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.010	8.856	0.123	0.123	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.005	-0.043	4.855	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.831	-0.929	11.567	0.479	0.479	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.926	15.027	0.150	0.150	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.089	-0.051	10.559	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.020	-0.003	13.750	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.000	0.017	15.449	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.932	16.227	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.815	0.930	13.482	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.044	0.017	18.227	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.020	19.854	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.011	0.002	20.764	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.022	18.051	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.003	13.346	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	-0.001	16.868	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.051	0.027	16.888	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.014	18.220	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.034	18.590	0.084	0.084	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.016	20.414	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.043	-0.023	21.249	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.004	23.601	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.011	21.053	0.057	0.057	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	0.002	21.385	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.902	0.953	23.158	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.001	-0.001	19.623	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.047	22.911	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.005	22.870	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.016	16.858	0.032	0.032	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.007	17.696	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.023	12.281	0.104	0.104	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.021	14.140	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.034	-0.020	12.922	0.069	0.069	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.017	7.441	-0.121	-0.121	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.012	8.444	0.247	0.247	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.019	11.020	-0.211	-0.211	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.951	13.212	-0.666	-0.666	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.022	15.148	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.871	0.948	18.541	-0.374	-0.374	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.011	21.284	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.944	23.984	0.250	0.250	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.030	-0.013	26.437	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.004	26.003	0.036	0.036	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.026	22.018	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.003	25.431	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.950	23.972	-0.419	-0.419	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.004	0.006	24.281	0.059	0.059	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.007	23.012	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.914	25.909	-0.394	-0.394	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.058	22.377	0.059	0.059	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.926	0.963	23.371	-0.649	-0.649	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.008	19.353	0.094	0.094	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.008	20.225	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.889	14.348	-1.355	-1.355	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.056	-0.025	16.229	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.014	19.636	0.080	0.080	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.007	18.945	0.053	0.053	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	-0.017	19.036	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.040	-0.021	20.041	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.023	-0.034	17.624	0.140	0.140	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.005	12.204	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.012	15.618	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.007	9.142	0.147	0.147	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.010	0.012	12.620	-0.281	-0.281	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.023	0.024	8.586	0.338	0.338	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	0.012	9.555	-0.646	-0.646	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.025	6.522	0.581	0.581	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.001	10.869	-0.146	-0.146	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.024	12.401	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.029	14.100	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.026	13.704	0.090	0.090	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.100	-0.049	11.208	-0.172	-0.172	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.005	12.929	-0.169	-0.169	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.005	13.062	0.229	0.229	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.013	7.218	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.025	0.022	14.034	0.232	0.232	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	-0.002	11.116	0.083	0.083	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.015	13.808	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.029	13.451	0.239	0.239	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.821	13.462	-1.160	-1.160	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.004	16.171	0.101	0.101	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.008	14.753	0.161	0.161	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.025	-0.035	14.595	0.128	0.128	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.033	-0.011	10.533	0.327	0.327	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.009	8.462	-0.384	-0.384	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.948	8.769	-0.398	-0.398	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.007	6.812	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.024	5.824	-1.051	-1.051	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.020	-0.007	2.261	-0.833	0.462	1.898	-0.940	-2.252	0.009
141	A	141	LEU	0	0.059	0.040	2.294	-8.108	-7.762	4.619	-1.683	-3.282	-0.015
142	A	142	ASN	0	0.078	0.029	2.386	-5.101	-2.085	2.606	-1.651	-3.970	-0.012
143	A	143	GLY	0	0.035	0.015	4.441	-0.015	0.317	0.010	-0.054	-0.288	0.001
144	A	144	SER	0	-0.032	-0.020	3.628	0.777	1.426	0.022	-0.209	-0.462	0.001
145	A	145	CYS	0	-0.027	0.006	2.686	-1.709	-0.597	0.869	-0.464	-1.517	0.003
146	A	146	GLY	0	0.066	0.019	5.088	-1.520	-1.481	0.000	-0.006	-0.033	0.000
147	A	147	SER	0	-0.038	-0.020	7.770	-0.985	-0.985	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.010	9.426	0.509	0.509	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.018	12.157	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.032	13.859	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.002	-0.010	17.627	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.022	20.998	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.907	-0.946	24.126	0.497	0.497	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.027	27.706	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.878	-0.931	28.285	0.427	0.427	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.021	-0.003	25.952	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	-0.002	20.421	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.007	22.040	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.006	16.716	0.060	0.060	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.008	15.695	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.020	7.038	-0.441	-0.441	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.002	0.029	9.340	-0.307	-0.307	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.015	-0.008	1.906	-16.337	-20.485	12.349	-3.753	-4.449	0.045
164	A	164	HIS	0	-0.056	-0.028	3.901	-1.215	-0.964	0.001	-0.040	-0.212	0.000
165	A	165	MET	0	0.029	0.029	2.331	-6.453	-3.238	7.546	-3.047	-7.715	0.011
166	A	166	GLU	-1	-0.858	-0.898	2.229	-24.900	-20.890	9.602	-3.516	-10.097	-0.008
167	A	167	LEU	0	-0.024	-0.007	4.210	-2.080	-1.595	0.006	-0.115	-0.375	0.001
168	A	168	PRO	0	0.019	-0.001	6.434	-1.265	-1.265	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.020	8.571	-0.383	-0.383	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.006	5.689	-0.176	-0.176	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.001	6.330	-0.161	-0.161	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.036	2.916	1.691	2.918	0.106	-0.377	-0.957	0.000
173	A	173	ALA	0	0.048	0.018	6.467	-1.859	-1.859	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.002	6.747	2.352	2.352	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.001	8.282	-0.595	-0.595	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.841	10.792	1.604	1.604	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.014	13.124	0.133	0.133	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.958	-0.967	15.379	0.787	0.787	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.003	11.474	-0.101	-0.101	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.015	11.146	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.010	4.709	-0.001	0.104	0.000	-0.002	-0.102	0.000
182	A	182	TYR	0	-0.055	-0.017	10.862	-0.558	-0.558	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.009	11.912	0.298	0.298	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.018	12.375	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	-0.005	7.433	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.014	6.025	-0.208	-0.208	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.828	3.042	1.431	2.153	0.093	-0.189	-0.626	0.000
188	A	188	ARG	1	0.885	0.947	2.931	-2.024	-0.713	0.441	-0.406	-1.345	-0.007
189	A	189	GLN	0	-0.006	-0.001	2.159	-4.973	-2.035	2.775	-2.321	-3.392	0.001
190	A	190	THR	0	-0.018	-0.020	2.773	1.976	-0.025	0.201	2.056	-0.256	0.000
191	A	191	ALA	0	-0.012	-0.015	5.932	0.341	0.341	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.019	4.668	0.197	0.281	0.000	-0.001	-0.082	0.000
193	A	193	ALA	0	0.001	0.006	9.239	0.143	0.143	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.011	12.321	0.117	0.117	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.005	14.099	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.013	-0.006	17.490	0.035	0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.887	15.717	0.933	0.933	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.033	-0.010	18.037	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.009	20.042	0.061	0.061	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	-0.001	18.642	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.032	22.987	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.010	25.941	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.018	-0.024	21.229	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.027	24.509	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.007	26.259	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.022	27.051	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.013	0.007	25.432	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.001	27.646	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.036	30.796	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.020	28.906	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.008	30.398	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.007	31.886	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.056	-0.028	33.387	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.033	31.777	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.016	0.000	34.471	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.846	-0.923	32.093	0.120	0.120	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.967	0.969	34.825	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.022	32.290	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	0.004	33.221	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.006	36.465	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.012	38.799	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.947	41.179	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.017	41.100	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	0.005	41.454	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.047	37.668	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.008	40.469	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.041	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.002	36.660	0.018	0.018	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.837	-0.888	37.908	0.174	0.174	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.010	30.918	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.007	33.040	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.011	33.250	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.010	33.078	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.006	29.761	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.007	29.089	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.965	29.306	-0.140	-0.140	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.024	28.133	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	0.000	23.730	0.026	0.026	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.026	-0.002	24.067	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.929	23.382	0.612	0.612	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.014	26.276	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.008	29.289	0.030	0.030	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.010	31.142	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.033	33.446	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.915	32.304	0.395	0.395	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.005	27.545	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.017	31.819	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.913	35.165	0.296	0.296	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.026	29.631	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.015	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.034	33.635	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.029	34.871	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.017	30.776	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.027	35.486	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.011	38.249	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.008	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.063	-0.054	36.505	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.018	39.705	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.006	38.120	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.085	0.067	39.073	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.051	0.021	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	0.001	36.730	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.793	-0.886	38.825	0.170	0.170	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.010	33.671	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.034	34.188	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.020	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.014	35.803	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.006	28.991	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.928	32.607	-0.168	-0.168	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.859	-0.944	34.717	0.121	0.121	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.012	31.139	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.019	28.162	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.043	31.482	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.083	-0.052	34.723	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.043	0.041	31.221	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.040	-0.030	28.039	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.057	-0.023	32.180	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.001	0.002	31.501	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.863	0.943	32.488	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.015	28.202	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.010	28.647	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.011	27.491	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.038	-0.012	26.443	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.007	-0.002	22.612	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.006	24.702	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.006	20.021	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.022	24.622	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.791	-0.878	20.312	0.380	0.380	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.813	19.326	0.636	0.636	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.774	-0.867	15.153	1.109	1.109	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.047	-0.021	19.450	0.030	0.030	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.043	0.032	22.156	-0.049	-0.049	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.005	24.528	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.012	26.573	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.801	22.237	0.672	0.672	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.003	0.004	25.627	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.021	28.231	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.911	0.947	23.678	-0.605	-0.605	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.021	-0.026	24.460	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.082	-0.044	28.678	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.036	-0.013	32.030	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	0.002	31.451	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.080	-0.049	29.946	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.917	-0.952	29.437	0.414	0.414	0.000	0.000	0.000	0.000
305	A	1105	HOH	0	-0.044	-0.049	12.846	0.072	0.072	0.000	0.000	0.000	0.000
306	A	1106	HOH	0	-0.023	-0.050	23.525	0.018	0.018	0.000	0.000	0.000	0.000
307	A	1114	HOH	0	-0.045	-0.036	42.732	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1115	HOH	0	-0.016	-0.025	10.806	0.330	0.330	0.000	0.000	0.000	0.000
309	A	1129	HOH	0	0.004	-0.007	10.998	0.060	0.060	0.000	0.000	0.000	0.000
310	A	1130	HOH	0	0.035	0.020	22.812	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	1153	HOH	0	0.003	-0.001	9.675	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	1165	HOH	0	-0.032	-0.039	20.287	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	1171	HOH	0	0.017	0.014	24.171	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	1173	HOH	0	0.003	-0.007	21.265	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #315(A:1001:K0G )