FMO DATABASE

FMODB ID: YQLM2

Calculation Name: 7LFP-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-phenyl-n'-propan-2-ylurea

ligand 3-letter code: XY4

PDB ID: 7LFP

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4256315.463093
FMO2-HF: Nuclear repulsion	4134323.290399
FMO2-HF: Total energy	-121992.172695
FMO2-MP2: Total energy	-122334.787143

3D Structure

Snapshot

Ligand structure

XY4

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.
-35.079	-23.704	18.233	-8.526	-21.084	-0.028

Interactive mode: IFIE and PIEDA for fragment #305(A:406:XY4 )

Summations of interaction energy for fragment #305(A:406:XY4 )

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.
-35.079	-23.704	18.233	-8.526	-21.084	0.028

Interaction energy analysis for fragmet #305(A:406:XY4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.021

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	-2	GLY	0	0.022	0.007	15.334	-0.056	-0.056	0.000	0.000	0.000	0.000
2	A	-1	ALA	0	-0.020	-0.011	14.681	0.102	0.102	0.000	0.000	0.000	0.000
3	A	0	MET	0	-0.039	-0.021	9.920	0.120	0.120	0.000	0.000	0.000	0.000
4	A	1	SER	0	0.001	-0.005	10.073	0.070	0.070	0.000	0.000	0.000	0.000
5	A	2	GLY	0	-0.018	0.001	7.476	0.076	0.076	0.000	0.000	0.000	0.000
6	A	3	PHE	0	-0.026	-0.002	6.501	0.972	0.972	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.906	0.943	2.073	-25.224	-23.603	10.705	-4.190	-8.135	0.041
8	A	5	LYS	1	0.818	0.903	2.617	-3.384	-1.155	0.404	-0.417	-2.217	0.001
9	A	6	MET	0	0.010	0.000	2.573	1.345	3.843	2.494	-1.465	-3.527	-0.011
10	A	7	ALA	0	-0.013	0.003	2.363	-3.451	-2.433	1.587	-0.485	-2.121	-0.006
11	A	8	PHE	0	0.021	-0.001	3.756	0.802	0.973	0.009	-0.019	-0.162	0.000
12	A	9	PRO	0	-0.005	-0.016	6.543	-0.213	-0.213	0.000	0.000	0.000	0.000
13	A	10	SER	0	0.017	-0.018	7.750	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.027	0.029	9.454	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.792	0.873	12.954	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.033	0.016	11.809	0.006	0.006	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.841	-0.906	11.038	-0.253	-0.253	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.094	-0.041	14.356	0.007	0.007	0.000	0.000	0.000	0.000
19	A	16	CYS	0	-0.020	-0.014	16.887	0.025	0.025	0.000	0.000	0.000	0.000
20	A	17	MET	0	-0.037	0.008	14.549	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.015	-0.006	17.867	0.019	0.019	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.052	0.032	20.606	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.037	-0.024	22.675	0.024	0.024	0.000	0.000	0.000	0.000
24	A	21	THR	0	0.024	-0.001	25.250	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	22	CYS	0	-0.054	-0.015	27.916	0.017	0.017	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.026	0.016	30.875	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	24	THR	0	0.010	-0.007	30.968	0.003	0.003	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.028	0.009	26.305	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.004	-0.005	23.195	0.016	0.016	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.024	-0.001	21.147	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.041	-0.018	16.847	0.024	0.024	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.022	-0.002	19.797	0.008	0.008	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.019	-0.011	16.497	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	31	TRP	0	-0.043	-0.029	19.799	0.016	0.016	0.000	0.000	0.000	0.000
35	A	32	LEU	0	0.008	0.003	19.189	0.004	0.004	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.800	-0.896	23.078	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.853	-0.909	26.513	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.002	-0.001	26.384	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	36	VAL	0	0.003	-0.002	23.329	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	37	TYR	0	-0.005	0.001	21.744	0.005	0.005	0.000	0.000	0.000	0.000
41	A	38	CYS	0	0.031	0.014	21.709	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.038	0.024	20.918	0.017	0.017	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.822	0.890	23.626	0.148	0.148	0.000	0.000	0.000	0.000
44	A	41	HIS	0	-0.047	-0.039	22.767	0.019	0.019	0.000	0.000	0.000	0.000
45	A	42	VAL	0	0.027	0.013	25.811	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.073	-0.042	27.429	0.006	0.006	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.056	-0.009	29.992	0.013	0.013	0.000	0.000	0.000	0.000
48	A	45	THR	0	-0.002	-0.026	31.210	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	46	SER	0	-0.001	-0.026	31.626	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.964	-0.976	32.615	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.812	-0.881	33.779	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	49	MET	0	-0.011	-0.009	26.860	0.004	0.004	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.013	0.027	31.608	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.024	-0.019	33.808	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.045	0.060	31.400	0.008	0.008	0.000	0.000	0.000	0.000
56	A	53	ASN	0	0.034	0.016	34.688	0.002	0.002	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.056	-0.013	29.275	0.002	0.002	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.867	-0.946	34.401	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.853	-0.887	37.091	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.005	-0.017	34.323	0.003	0.003	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.031	-0.026	32.870	0.001	0.001	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.036	-0.010	35.993	0.004	0.004	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.792	0.866	39.320	0.093	0.093	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.874	0.963	34.105	0.123	0.123	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.010	-0.035	37.740	0.003	0.003	0.000	0.000	0.000	0.000
66	A	63	ASN	0	0.031	0.003	35.525	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	64	HIS	0	0.044	0.038	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	65	ASN	0	-0.022	-0.004	35.312	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	PHE	0	-0.016	-0.008	30.215	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	67	LEU	0	-0.001	0.008	29.282	0.009	0.009	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.030	0.012	25.758	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.017	-0.019	25.776	0.006	0.006	0.000	0.000	0.000	0.000
73	A	70	ALA	0	0.070	0.041	23.356	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.009	0.005	22.840	0.015	0.015	0.000	0.000	0.000	0.000
75	A	72	ASN	0	-0.020	-0.018	23.827	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.019	-0.002	27.116	0.008	0.008	0.000	0.000	0.000	0.000
77	A	74	GLN	0	-0.024	-0.012	28.113	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.018	0.003	26.125	0.009	0.009	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.927	0.941	30.395	0.050	0.050	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.008	0.008	30.726	0.004	0.004	0.000	0.000	0.000	0.000
81	A	78	ILE	0	-0.059	-0.036	33.286	0.004	0.004	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.000	-0.011	34.331	0.006	0.006	0.000	0.000	0.000	0.000
83	A	80	HIS	1	0.855	0.942	32.426	0.083	0.083	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.029	-0.002	31.906	0.006	0.006	0.000	0.000	0.000	0.000
85	A	82	MET	0	0.017	0.022	30.280	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	83	GLN	0	-0.015	0.005	27.950	0.010	0.010	0.000	0.000	0.000	0.000
87	A	84	ASN	0	-0.009	0.005	27.699	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	85	CYS	0	-0.018	-0.022	25.548	0.002	0.002	0.000	0.000	0.000	0.000
89	A	86	VAL	0	-0.019	-0.001	22.798	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.050	-0.019	25.623	0.015	0.015	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.907	0.943	26.141	0.077	0.077	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.004	-0.014	27.528	0.009	0.009	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.849	0.922	28.722	0.053	0.053	0.000	0.000	0.000	0.000
94	A	91	VAL	0	-0.016	-0.018	28.274	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.828	-0.908	31.383	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.030	-0.007	29.431	0.008	0.008	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.013	-0.001	28.559	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.006	-0.004	21.190	0.015	0.015	0.000	0.000	0.000	0.000
99	A	96	PRO	0	0.009	0.015	25.225	0.008	0.008	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.888	0.946	19.734	0.079	0.079	0.000	0.000	0.000	0.000
101	A	98	THR	0	0.008	0.006	20.498	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.040	-0.008	17.305	0.021	0.021	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.980	0.977	20.225	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	101	TYR	0	-0.035	-0.024	19.290	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.868	0.916	19.038	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	103	PHE	0	0.012	0.006	19.449	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.016	-0.008	17.730	0.015	0.015	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.812	0.886	19.255	0.108	0.108	0.000	0.000	0.000	0.000
109	A	106	ILE	0	-0.020	-0.010	14.098	0.020	0.020	0.000	0.000	0.000	0.000
110	A	107	GLN	0	0.016	-0.005	17.989	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.009	-0.005	16.844	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	109	GLY	0	-0.004	-0.007	14.915	0.028	0.028	0.000	0.000	0.000	0.000
113	A	110	GLN	0	0.001	0.010	13.676	0.025	0.025	0.000	0.000	0.000	0.000
114	A	111	THR	0	0.006	-0.001	8.222	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.012	0.006	8.592	0.042	0.042	0.000	0.000	0.000	0.000
116	A	113	SER	0	0.027	0.009	5.739	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.003	0.004	6.230	0.152	0.152	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.003	0.002	6.793	-0.232	-0.232	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.008	0.014	8.568	0.124	0.124	0.000	0.000	0.000	0.000
120	A	117	CYS	0	-0.031	0.005	10.394	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	118	TYR	0	0.036	0.007	11.998	0.024	0.024	0.000	0.000	0.000	0.000
122	A	119	ASN	0	-0.025	-0.021	16.438	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	GLY	0	0.033	0.021	18.717	0.026	0.026	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.034	-0.006	15.641	0.035	0.035	0.000	0.000	0.000	0.000
125	A	122	PRO	0	-0.024	-0.034	11.705	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.067	-0.021	11.039	0.012	0.012	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.017	-0.004	6.991	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.027	-0.015	3.657	-0.012	0.314	0.003	-0.064	-0.265	0.000
129	A	126	TYR	0	-0.024	-0.005	2.399	-4.285	-1.976	1.932	-1.812	-2.429	0.000
130	A	127	GLN	0	0.099	0.060	2.577	-2.423	-1.466	1.099	-0.067	-1.988	0.003
131	A	128	CYS	0	-0.079	-0.028	3.990	0.259	0.401	0.001	-0.004	-0.139	0.000
132	A	129	ALA	0	0.081	0.032	7.273	0.059	0.059	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.026	0.009	10.576	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	131	ARG	1	0.730	0.840	11.160	0.465	0.465	0.000	0.000	0.000	0.000
135	A	132	PRO	0	0.060	0.027	15.688	0.026	0.026	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.043	0.003	18.293	0.014	0.014	0.000	0.000	0.000	0.000
137	A	134	PHE	0	-0.033	-0.033	18.691	0.004	0.004	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.045	-0.023	17.301	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.023	0.008	11.290	0.003	0.003	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.954	0.967	9.576	0.910	0.910	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.077	0.037	10.455	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.071	-0.032	9.018	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	140	PHE	0	-0.005	-0.016	10.710	0.084	0.084	0.000	0.000	0.000	0.000
144	A	141	LEU	0	0.003	0.020	13.390	0.069	0.069	0.000	0.000	0.000	0.000
145	A	142	ASN	0	0.016	-0.012	15.093	0.035	0.035	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.041	0.024	17.811	0.033	0.033	0.000	0.000	0.000	0.000
147	A	144	SER	0	-0.016	0.004	14.060	0.005	0.005	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.003	0.025	16.073	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.047	-0.007	18.290	0.012	0.012	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.045	-0.023	12.530	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	148	VAL	0	-0.001	0.003	13.183	0.017	0.017	0.000	0.000	0.000	0.000
152	A	149	GLY	0	-0.018	-0.027	10.627	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	150	PHE	0	-0.044	-0.040	8.095	0.059	0.059	0.000	0.000	0.000	0.000
154	A	151	ASN	0	0.041	0.011	10.130	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.026	-0.009	11.141	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.817	-0.894	13.167	0.149	0.149	0.000	0.000	0.000	0.000
157	A	154	TYR	0	0.015	-0.005	15.932	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.842	-0.909	16.932	0.158	0.158	0.000	0.000	0.000	0.000
159	A	156	CYS	0	-0.055	-0.002	17.912	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.018	-0.017	13.704	0.012	0.012	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.030	-0.016	15.246	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	159	PHE	0	0.036	0.002	14.463	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	160	CYS	0	0.043	0.021	14.042	0.017	0.017	0.000	0.000	0.000	0.000
164	A	161	TYR	0	0.003	0.020	13.566	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	162	MET	0	0.029	0.031	15.354	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	163	HIS	0	0.015	0.005	14.725	0.022	0.022	0.000	0.000	0.000	0.000
167	A	164	HIS	0	-0.016	-0.010	16.732	0.016	0.016	0.000	0.000	0.000	0.000
168	A	165	MET	0	-0.027	-0.007	19.670	0.011	0.011	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-0.874	-0.940	17.965	-0.529	-0.529	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.027	-0.004	19.995	0.033	0.033	0.000	0.000	0.000	0.000
171	A	168	PRO	0	0.028	-0.006	21.142	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	169	THR	0	-0.060	-0.030	18.630	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	170	GLY	0	0.045	0.042	16.873	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	171	VAL	0	-0.087	-0.038	14.712	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	172	HIS	0	0.010	0.013	14.677	0.075	0.075	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.064	0.026	17.139	0.013	0.013	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.022	-0.003	18.274	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	175	THR	0	-0.028	-0.002	19.249	0.010	0.010	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.716	-0.838	18.815	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.028	-0.022	17.210	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.911	-0.939	21.208	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	179	GLY	0	-0.001	0.002	23.454	0.006	0.006	0.000	0.000	0.000	0.000
183	A	180	ASN	0	-0.014	-0.033	24.460	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	PHE	0	0.064	0.020	22.222	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	182	TYR	0	-0.057	-0.019	18.125	0.027	0.027	0.000	0.000	0.000	0.000
186	A	183	GLY	0	0.048	0.016	21.563	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	184	PRO	0	-0.065	-0.027	23.726	0.009	0.009	0.000	0.000	0.000	0.000
188	A	185	PHE	0	-0.015	-0.006	21.492	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	186	VAL	0	0.001	-0.012	25.950	0.015	0.015	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.703	-0.826	25.652	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	188	ARG	1	0.848	0.916	26.958	0.165	0.165	0.000	0.000	0.000	0.000
192	A	189	GLN	0	0.044	0.008	26.142	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	190	THR	0	-0.018	-0.005	29.565	0.005	0.005	0.000	0.000	0.000	0.000
194	A	191	ALA	0	-0.007	-0.013	29.755	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	192	GLN	0	0.011	0.019	26.681	0.013	0.013	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.018	-0.004	24.769	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.011	0.017	20.617	0.016	0.016	0.000	0.000	0.000	0.000
198	A	195	GLY	0	0.017	0.012	22.640	0.002	0.002	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.007	-0.011	21.244	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	197	ASP	-1	-0.830	-0.911	15.207	-0.379	-0.379	0.000	0.000	0.000	0.000
201	A	198	THR	0	-0.032	-0.031	17.982	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	199	THR	0	-0.017	-0.009	12.969	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	200	ILE	0	-0.011	0.001	12.745	0.052	0.052	0.000	0.000	0.000	0.000
204	A	201	THR	0	0.003	-0.032	14.945	0.019	0.019	0.000	0.000	0.000	0.000
205	A	202	VAL	0	0.012	0.003	16.978	0.027	0.027	0.000	0.000	0.000	0.000
206	A	203	ASN	0	-0.016	-0.033	12.388	0.085	0.085	0.000	0.000	0.000	0.000
207	A	204	VAL	0	0.015	0.023	12.278	0.066	0.066	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.021	-0.014	13.815	0.051	0.051	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.036	0.022	14.727	0.035	0.035	0.000	0.000	0.000	0.000
210	A	207	TRP	0	-0.005	0.011	6.724	0.086	0.086	0.000	0.000	0.000	0.000
211	A	208	LEU	0	0.004	-0.009	12.984	0.063	0.063	0.000	0.000	0.000	0.000
212	A	209	TYR	0	-0.002	-0.034	15.203	0.017	0.017	0.000	0.000	0.000	0.000
213	A	210	ALA	0	0.036	0.019	12.806	0.024	0.024	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.000	-0.003	13.043	0.059	0.059	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.035	-0.007	14.411	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	213	ILE	0	-0.013	0.005	17.139	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	214	ASN	0	-0.082	-0.049	14.589	0.070	0.070	0.000	0.000	0.000	0.000
218	A	215	GLY	0	0.001	0.010	16.604	0.016	0.016	0.000	0.000	0.000	0.000
219	A	216	ASP	-1	-0.872	-0.941	13.253	0.322	0.322	0.000	0.000	0.000	0.000
220	A	217	ARG	1	0.989	0.966	16.520	-0.238	-0.238	0.000	0.000	0.000	0.000
221	A	218	TRP	0	-0.081	-0.047	14.491	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	219	PHE	0	0.054	0.026	15.452	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.025	0.001	19.476	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.006	-0.022	22.220	0.001	0.001	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.921	0.949	25.616	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	223	PHE	0	-0.036	0.000	27.909	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	224	THR	0	0.080	0.026	27.945	0.005	0.005	0.000	0.000	0.000	0.000
228	A	225	THR	0	-0.043	-0.024	26.505	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	226	THR	0	0.014	-0.015	29.791	0.006	0.006	0.000	0.000	0.000	0.000
230	A	227	LEU	0	0.077	0.025	26.692	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	228	ASN	0	0.009	-0.002	28.364	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.846	-0.895	30.452	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	230	PHE	0	-0.057	-0.035	20.718	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	231	ASN	0	0.041	0.010	25.414	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	232	LEU	0	-0.011	0.000	26.423	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.051	-0.029	24.280	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	234	ALA	0	0.058	0.028	21.710	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	235	MET	0	0.008	0.011	22.045	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.880	0.950	24.076	0.076	0.076	0.000	0.000	0.000	0.000
240	A	237	TYR	0	-0.024	-0.003	19.583	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	238	ASN	0	-0.017	-0.007	19.227	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	239	TYR	0	0.009	-0.010	14.283	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	240	GLU	-1	-0.858	-0.900	18.799	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.051	-0.025	20.693	0.019	0.019	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.009	0.005	21.138	0.004	0.004	0.000	0.000	0.000	0.000
246	A	243	THR	0	0.009	-0.010	24.074	0.002	0.002	0.000	0.000	0.000	0.000
247	A	244	GLN	0	0.026	-0.014	26.151	0.001	0.001	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.849	-0.910	25.321	0.024	0.024	0.000	0.000	0.000	0.000
249	A	246	HIS	0	0.006	0.006	21.881	0.018	0.018	0.000	0.000	0.000	0.000
250	A	247	VAL	0	-0.034	-0.022	23.145	0.019	0.019	0.000	0.000	0.000	0.000
251	A	248	ASP	-1	-0.838	-0.921	25.523	0.077	0.077	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.073	-0.033	19.928	0.020	0.020	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.025	-0.016	18.680	0.029	0.029	0.000	0.000	0.000	0.000
254	A	251	GLY	0	0.021	0.022	22.338	0.017	0.017	0.000	0.000	0.000	0.000
255	A	252	PRO	0	-0.019	-0.021	22.697	0.006	0.006	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.047	0.027	17.875	0.015	0.015	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.079	-0.044	21.919	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	255	ALA	0	-0.011	-0.019	24.667	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	256	GLN	0	-0.070	-0.044	20.895	0.015	0.015	0.000	0.000	0.000	0.000
260	A	257	THR	0	-0.021	-0.021	20.851	0.002	0.002	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.021	0.002	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	259	ILE	0	-0.025	0.007	22.402	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	260	ALA	0	0.056	0.060	25.250	0.006	0.006	0.000	0.000	0.000	0.000
264	A	261	VAL	0	0.087	0.041	23.166	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.004	-0.012	24.263	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.947	-0.970	25.783	0.081	0.081	0.000	0.000	0.000	0.000
267	A	264	MET	0	0.072	0.043	19.495	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	265	CYS	0	-0.086	-0.037	21.568	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	266	ALA	0	-0.017	-0.003	22.949	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	267	SER	0	0.033	0.023	21.126	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	268	LEU	0	-0.003	-0.005	16.573	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	269	LYS	1	0.874	0.936	19.787	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.859	-0.912	22.548	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	271	LEU	0	-0.002	-0.001	16.081	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	272	LEU	0	-0.053	-0.013	17.115	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	273	GLN	0	-0.075	-0.021	19.474	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	274	ASN	0	-0.038	-0.021	21.291	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	275	GLY	0	0.006	0.010	17.421	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	276	MET	0	-0.068	-0.030	10.726	0.043	0.043	0.000	0.000	0.000	0.000
280	A	277	ASN	0	-0.029	-0.024	14.947	-0.081	-0.081	0.000	0.000	0.000	0.000
281	A	278	GLY	0	0.025	0.014	13.704	0.023	0.023	0.000	0.000	0.000	0.000
282	A	279	ARG	1	0.860	0.958	13.376	-0.138	-0.138	0.000	0.000	0.000	0.000
283	A	280	THR	0	-0.002	-0.023	9.786	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	281	ILE	0	0.030	0.012	9.956	0.045	0.045	0.000	0.000	0.000	0.000
285	A	282	LEU	0	0.017	0.011	8.915	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	283	GLY	0	-0.021	-0.004	7.964	0.317	0.317	0.000	0.000	0.000	0.000
287	A	284	SER	0	-0.006	0.006	5.113	-0.318	-0.318	0.000	0.000	0.000	0.000
288	A	285	ALA	0	-0.014	-0.011	6.417	0.115	0.115	0.000	0.000	0.000	0.000
289	A	286	LEU	0	-0.010	-0.010	5.576	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	287	LEU	0	0.020	0.005	8.264	0.118	0.118	0.000	0.000	0.000	0.000
291	A	288	GLU	-1	-0.814	-0.889	4.811	-0.660	-0.556	-0.001	-0.003	-0.101	0.000
292	A	289	ASP	-1	-0.724	-0.839	8.210	-0.271	-0.271	0.000	0.000	0.000	0.000
293	A	290	GLU	-1	-0.870	-0.939	6.986	-0.587	-0.587	0.000	0.000	0.000	0.000
294	A	291	PHE	0	0.003	-0.009	7.775	0.181	0.181	0.000	0.000	0.000	0.000
295	A	292	THR	0	-0.015	-0.012	10.089	-0.079	-0.079	0.000	0.000	0.000	0.000
296	A	293	PRO	0	0.057	0.002	13.124	0.084	0.084	0.000	0.000	0.000	0.000
297	A	294	PHE	0	-0.014	0.005	14.186	0.022	0.022	0.000	0.000	0.000	0.000
298	A	295	ASP	-1	-0.815	-0.904	10.817	0.396	0.396	0.000	0.000	0.000	0.000
299	A	296	VAL	0	-0.010	-0.008	12.990	0.094	0.094	0.000	0.000	0.000	0.000
300	A	297	VAL	0	0.008	-0.002	14.889	0.019	0.019	0.000	0.000	0.000	0.000
301	A	298	ARG	1	0.845	0.936	15.471	-0.297	-0.297	0.000	0.000	0.000	0.000
302	A	299	GLN	0	-0.062	-0.032	10.564	0.092	0.092	0.000	0.000	0.000	0.000
303	A	300	CYS	0	-0.085	-0.032	15.278	0.084	0.084	0.000	0.000	0.000	0.000
304	A	301	SER	-1	-0.885	-0.912	17.983	0.328	0.328	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:406:XY4 )