FMO DATABASE

FMODB ID: V2M31

Calculation Name: 7L10-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[3-(3,5-dichlorophenyl)-2-oxo[2h-[1,3'-bipyridine]]-5-yl]benzonitrile

ligand 3-letter code: XEY

PDB ID: 7L10

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4576027.783407
FMO2-HF: Nuclear repulsion	4449234.669121
FMO2-HF: Total energy	-126793.114286
FMO2-MP2: Total energy	-127147.725808

3D Structure

Snapshot

Ligand structure

XEY

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.
-98.105	-79.455	69.060	-21.515	-66.196	-0.059

Interactive mode: IFIE and PIEDA for fragment #356(A:400:XEY )

Summations of interaction energy for fragment #356(A:400:XEY )

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.
-98.105	-79.455	69.06	-21.515	-66.196	0.059

Interaction energy analysis for fragmet #356(A:400:XEY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.057

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	-0.007	0.000	34.050	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.024	-0.009	30.677	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.012	-0.011	25.263	0.022	0.022	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.920	0.950	22.577	-0.271	-0.271	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.861	0.937	17.364	-0.610	-0.610	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.012	20.102	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.010	17.637	0.056	0.056	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.017	-0.018	19.634	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.000	20.352	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.020	18.201	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.033	19.649	0.060	0.060	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.853	0.929	21.224	-0.591	-0.591	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.018	15.659	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.827	-0.901	16.574	0.808	0.808	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.087	-0.031	17.292	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.012	17.053	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.015	10.846	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.001	12.623	-0.245	-0.245	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.032	0.021	8.423	0.343	0.343	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.027	-0.020	8.568	-0.191	-0.191	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.008	7.280	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.027	7.488	0.524	0.524	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.008	7.406	-0.578	-0.578	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.015	-0.006	5.629	0.586	0.586	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.051	-0.001	2.440	-3.682	-2.773	1.769	-0.541	-2.136	0.004
26	A	26	THR	0	0.026	0.010	3.350	1.769	2.285	0.008	-0.062	-0.461	0.000
27	A	27	LEU	0	-0.052	-0.016	2.822	-5.121	-2.301	0.319	-1.144	-1.995	-0.011
28	A	28	ASN	0	-0.010	-0.005	4.914	-2.688	-2.524	-0.001	-0.012	-0.152	0.000
29	A	29	GLY	0	0.021	0.000	7.687	0.243	0.243	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.005	10.831	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.035	-0.019	13.928	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.023	0.013	17.157	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.763	-0.871	20.325	0.629	0.629	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.867	-0.922	22.293	0.431	0.431	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.003	18.365	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.004	13.509	0.067	0.067	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.039	-0.029	14.199	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.004	9.075	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.033	6.081	-0.347	-0.347	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.898	6.760	-3.026	-3.026	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.065	-0.047	2.843	-7.531	-4.329	3.721	-1.395	-5.527	-0.003
42	A	42	VAL	0	0.024	0.012	5.183	-1.757	-1.556	-0.001	-0.016	-0.184	0.000
43	A	43	ILE	0	-0.062	-0.029	7.274	-0.735	-0.735	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.039	-0.014	5.326	-0.038	0.142	-0.001	-0.007	-0.173	0.000
45	A	45	THR	0	0.041	0.020	6.181	-0.967	-0.967	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.046	-0.004	4.782	-0.530	-0.488	-0.001	-0.011	-0.030	0.000
47	A	47	NME	0	0.000	-0.022	6.790	0.762	0.762	0.000	0.000	0.000	0.000
48	A	48	ACE	0	0.015	-0.002	10.435	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.018	0.005	2.834	-1.429	-0.820	3.110	-0.712	-3.006	0.006
50	A	50	LEU	0	0.046	0.021	6.219	0.641	0.641	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.012	-0.010	8.250	0.483	0.483	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.038	0.019	5.721	-0.343	-0.291	-0.001	-0.001	-0.050	0.000
53	A	53	ASN	0	0.071	0.029	9.047	0.263	0.263	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.033	3.855	-0.863	-0.474	0.012	-0.094	-0.307	0.000
55	A	55	GLU	-1	-0.921	-0.951	10.650	0.393	0.393	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.810	-0.895	14.342	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.040	9.396	-0.119	-0.119	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.010	13.061	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.012	14.472	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.793	0.889	15.793	0.097	0.097	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.857	0.955	10.995	0.831	0.831	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.017	-0.017	17.001	0.113	0.113	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	-0.001	17.189	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.010	17.451	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.004	0.007	13.636	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.003	11.940	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.016	12.259	0.125	0.125	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.013	11.897	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.007	0.004	13.046	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.037	14.300	0.151	0.151	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.006	16.192	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.035	16.562	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.014	18.908	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.009	17.177	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.027	-0.012	17.594	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.855	0.910	18.352	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.014	15.976	0.061	0.061	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.046	19.413	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.004	20.871	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.876	0.934	16.844	-0.129	-0.129	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.006	17.261	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.006	11.659	0.109	0.109	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.026	13.909	-0.138	-0.138	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.026	-0.008	12.686	0.113	0.113	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.043	-0.021	7.380	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.015	8.500	0.360	0.360	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.024	11.131	-0.303	-0.303	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.945	12.679	-0.931	-0.931	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.017	12.928	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.883	0.950	17.287	-0.335	-0.335	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.005	18.162	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.840	-0.921	21.098	0.126	0.126	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.007	0.008	22.673	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.003	-0.005	23.129	0.040	0.040	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.020	19.825	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.000	23.028	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.947	21.943	-0.460	-0.460	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.003	0.013	22.620	0.080	0.080	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.005	22.044	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.883	0.915	24.964	-0.463	-0.463	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.040	21.892	0.076	0.076	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.939	0.969	22.947	-0.813	-0.813	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.000	18.985	0.098	0.098	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.004	19.824	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.897	14.982	-1.641	-1.641	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.008	0.015	16.411	-0.140	-0.140	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.074	0.041	19.701	0.122	0.122	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.020	19.163	0.057	0.057	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.015	19.500	-0.125	-0.125	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.008	0.017	20.262	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.033	18.033	0.135	0.135	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	-0.001	12.185	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.012	15.858	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.009	9.376	0.164	0.164	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.011	12.695	-0.290	-0.290	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.046	8.480	0.457	0.457	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.058	-0.018	8.779	-0.884	-0.884	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.016	-0.003	6.217	1.336	1.336	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.024	-0.019	7.179	-0.480	-0.480	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.015	0.011	8.883	-0.352	-0.352	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.037	-0.013	11.004	-0.156	-0.156	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.025	-0.038	11.801	0.208	0.208	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.016	11.312	-0.241	-0.241	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.035	0.006	12.930	-0.258	-0.258	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.006	13.005	0.287	0.287	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.010	7.563	-0.199	-0.199	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	0.002	14.387	0.226	0.226	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.062	-0.013	12.564	0.061	0.061	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.020	14.591	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.026	13.213	0.220	0.220	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.705	0.820	14.085	-1.265	-1.265	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.053	0.032	16.657	0.128	0.128	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.017	15.082	0.152	0.152	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.020	0.001	14.804	0.192	0.192	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	0.003	10.897	0.306	0.306	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.002	8.772	-0.382	-0.382	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.870	0.932	9.116	-0.831	-0.831	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.021	7.403	-0.167	-0.167	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.022	6.310	-0.839	-0.839	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.001	-0.003	2.673	-0.376	1.208	0.738	-0.645	-1.677	0.005
141	A	141	LEU	0	0.072	0.048	2.439	-8.911	-7.135	1.726	-1.265	-2.238	-0.014
142	A	142	ASN	0	0.026	0.001	2.692	-2.481	0.922	1.142	-1.322	-3.223	-0.004
143	A	143	GLY	0	0.029	0.013	2.350	-1.824	-2.099	4.630	-1.391	-2.964	0.017
144	A	144	SER	0	0.035	0.028	3.214	3.449	2.440	0.707	2.579	-2.277	-0.001
145	A	145	CYS	0	-0.036	0.002	2.128	-10.206	-14.065	16.339	-3.944	-8.536	0.024
146	A	146	GLY	0	0.035	-0.005	3.889	-2.109	-1.934	0.016	0.111	-0.303	0.001
147	A	147	SER	0	-0.050	-0.022	6.877	-1.613	-1.613	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.018	8.926	0.333	0.333	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.019	11.633	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.035	13.682	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.047	0.013	17.439	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.019	20.921	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.907	-0.946	23.954	0.592	0.592	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.029	27.477	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.822	-0.912	28.207	0.510	0.510	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.043	-0.019	25.362	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	-0.009	20.100	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	-0.003	21.634	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.038	0.014	16.316	0.073	0.073	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.014	15.672	-0.126	-0.126	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	0.026	6.889	-0.279	-0.279	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.004	0.027	8.968	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.003	-0.003	1.948	-13.562	-16.750	10.913	-3.333	-4.391	0.033
164	A	164	HIS	0	-0.010	-0.007	5.000	0.427	0.427	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.013	0.005	2.340	-9.784	-4.767	7.887	-3.405	-9.498	0.014
166	A	166	GLU	-1	-0.837	-0.901	1.877	-21.192	-21.553	12.251	-3.170	-8.721	0.004
167	A	167	LEU	0	-0.029	-0.006	3.910	-1.463	-0.394	0.020	-0.198	-0.891	0.000
168	A	168	PRO	0	0.034	0.000	5.535	-1.306	-1.222	-0.001	-0.003	-0.080	0.000
169	A	169	THR	0	-0.042	-0.017	7.904	-0.407	-0.407	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.032	6.455	-0.291	-0.291	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.058	-0.008	6.479	-0.245	-0.245	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.039	3.142	1.980	3.016	0.042	-0.268	-0.810	0.001
173	A	173	ALA	0	0.035	0.012	6.343	-1.404	-1.404	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.001	6.540	1.592	1.592	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.012	8.773	-0.464	-0.464	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.832	11.623	1.859	1.859	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.009	-0.006	13.745	0.197	0.197	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.923	-0.927	15.863	1.014	1.014	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.004	11.654	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.011	-0.009	11.279	0.085	0.085	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.005	5.423	-0.046	0.083	-0.001	-0.004	-0.125	0.000
182	A	182	TYR	0	-0.042	-0.003	11.434	-0.551	-0.551	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.023	12.180	0.341	0.341	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.001	0.017	12.109	0.027	0.027	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.049	-0.007	7.187	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.015	6.094	-0.267	-0.267	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.785	2.899	3.030	3.345	1.474	-0.192	-1.597	0.003
188	A	188	ARG	1	0.877	0.937	3.145	-2.623	-2.220	1.212	0.193	-1.808	-0.007
189	A	189	GLN	0	0.010	0.022	2.778	-3.524	-0.790	1.026	-1.205	-2.556	-0.013
190	A	190	THR	0	-0.003	-0.018	4.353	-0.747	-0.600	0.002	-0.006	-0.142	0.000
191	A	191	ALA	0	0.013	-0.002	6.000	0.127	0.185	-0.001	0.000	-0.058	0.000
192	A	192	GLN	0	-0.018	0.011	4.154	-0.744	-0.508	0.004	-0.044	-0.195	0.000
193	A	193	ALA	0	0.027	0.000	7.378	0.234	0.234	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.012	-0.005	9.770	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.015	11.913	-0.243	-0.243	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.005	-0.010	15.345	0.027	0.027	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.788	-0.897	16.781	1.223	1.223	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.018	19.415	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.006	20.867	0.056	0.056	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.012	19.301	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.031	23.678	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.010	26.602	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	0.000	21.792	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.026	25.119	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.008	26.909	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.014	27.439	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.001	25.955	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.003	28.101	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.029	31.323	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.009	29.298	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	0.001	30.911	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.015	32.366	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.002	33.538	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.066	-0.045	31.802	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.010	34.862	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.860	-0.921	32.567	0.197	0.197	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.932	0.930	35.872	-0.194	-0.194	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.053	-0.030	32.929	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.001	-0.003	33.905	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.000	37.266	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.052	-0.046	39.704	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.966	0.983	42.671	-0.149	-0.149	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.014	43.018	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.028	0.011	42.526	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.012	38.645	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.009	-0.026	42.078	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.092	0.031	36.031	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.019	0.006	37.950	0.026	0.026	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.818	-0.883	38.977	0.257	0.257	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.068	-0.030	32.042	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.054	0.017	34.066	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.003	34.463	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.036	-0.014	33.931	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	0.006	30.705	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.001	29.341	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.971	30.698	-0.241	-0.241	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.016	29.086	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.053	-0.024	23.005	0.017	0.017	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	-0.011	25.223	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.820	-0.861	24.476	0.795	0.795	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.003	0.010	27.299	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.012	30.221	0.030	0.030	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	0.002	31.736	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.024	34.087	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.844	-0.915	32.677	0.503	0.503	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.020	-0.004	28.516	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.018	32.486	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.819	-0.911	35.729	0.367	0.367	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.020	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.067	-0.033	30.786	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.027	34.163	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.004	-0.012	35.420	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.011	31.199	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.036	35.934	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.014	38.508	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.054	-0.025	36.189	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.027	-0.033	36.925	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.015	0.008	40.122	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.003	0.025	38.553	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.056	39.739	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.038	35.412	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.012	37.483	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.856	-0.921	39.653	0.233	0.233	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.052	0.038	34.390	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.093	-0.055	35.188	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.010	-0.006	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.031	0.020	36.204	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.003	29.716	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.882	0.942	33.390	-0.268	-0.268	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.902	-0.937	35.612	0.183	0.183	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.018	31.860	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.022	28.887	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.081	-0.035	32.286	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.015	-0.006	35.446	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.027	32.003	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.013	28.275	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.085	-0.048	33.403	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.012	33.089	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.907	0.985	33.812	-0.155	-0.155	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.007	29.233	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.005	29.306	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.004	27.764	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.032	-0.006	26.854	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.010	0.012	23.506	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.039	0.002	25.406	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.079	-0.029	20.872	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.015	25.354	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.824	-0.905	20.744	0.509	0.509	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.816	19.953	0.766	0.766	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.738	-0.828	15.658	1.222	1.222	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.017	19.964	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.021	-0.019	22.552	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.066	0.009	24.926	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.015	25.588	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.710	-0.785	22.488	0.787	0.787	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.023	0.017	25.912	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.037	0.022	28.595	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.835	0.924	22.330	-0.706	-0.706	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.034	-0.031	24.602	-0.055	-0.055	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.027	-0.009	29.003	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.072	-0.034	32.252	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.009	32.116	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.053	-0.013	30.385	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.001	-0.001	29.850	0.006	0.006	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.916	-0.954	27.105	0.514	0.514	0.000	0.000	0.000	0.000
306	A	510	HOH	0	-0.027	-0.040	15.175	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	520	HOH	0	-0.013	-0.026	11.769	0.110	0.110	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.004	-0.006	7.063	0.100	0.100	0.000	0.000	0.000	0.000
309	A	522	HOH	0	-0.024	-0.017	21.042	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	523	HOH	0	-0.049	-0.031	23.528	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	525	HOH	0	0.003	-0.014	39.689	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	528	HOH	0	-0.005	0.000	23.509	0.031	0.031	0.000	0.000	0.000	0.000
313	A	540	HOH	0	-0.009	-0.012	38.882	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	541	HOH	0	-0.043	-0.041	21.283	0.005	0.005	0.000	0.000	0.000	0.000
315	A	542	HOH	0	0.028	0.003	17.363	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	544	HOH	0	-0.019	-0.028	11.274	0.286	0.286	0.000	0.000	0.000	0.000
317	A	545	HOH	0	0.001	-0.013	20.277	0.012	0.012	0.000	0.000	0.000	0.000
318	A	548	HOH	0	-0.032	-0.021	30.525	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	552	HOH	0	-0.044	-0.037	23.394	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	554	HOH	0	-0.037	-0.048	13.485	0.053	0.053	0.000	0.000	0.000	0.000
321	A	555	HOH	0	-0.022	-0.021	4.742	-0.626	-0.577	0.000	-0.003	-0.047	0.000
322	A	557	HOH	0	-0.042	-0.036	10.931	-0.091	-0.091	0.000	0.000	0.000	0.000
323	A	558	HOH	0	-0.037	-0.025	18.376	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	561	HOH	0	-0.030	-0.033	23.004	0.034	0.034	0.000	0.000	0.000	0.000
325	A	562	HOH	0	-0.011	-0.009	11.168	0.099	0.099	0.000	0.000	0.000	0.000
326	A	568	HOH	0	-0.016	-0.018	13.437	-0.052	-0.052	0.000	0.000	0.000	0.000
327	A	569	HOH	0	0.025	-0.001	9.952	0.181	0.181	0.000	0.000	0.000	0.000
328	A	570	HOH	0	-0.008	-0.023	17.940	0.063	0.063	0.000	0.000	0.000	0.000
329	A	571	HOH	0	0.003	0.001	14.451	-0.096	-0.096	0.000	0.000	0.000	0.000
330	A	572	HOH	0	-0.004	0.000	21.567	0.024	0.024	0.000	0.000	0.000	0.000
331	A	573	HOH	0	-0.016	-0.026	21.255	0.002	0.002	0.000	0.000	0.000	0.000
332	A	583	HOH	0	-0.027	-0.037	20.475	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	586	HOH	0	-0.009	-0.008	24.647	0.001	0.001	0.000	0.000	0.000	0.000
334	A	590	HOH	0	0.001	-0.030	6.987	-0.089	-0.089	0.000	0.000	0.000	0.000
335	A	593	HOH	0	0.014	0.003	28.053	0.006	0.006	0.000	0.000	0.000	0.000
336	A	594	HOH	0	0.014	0.013	22.772	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	598	HOH	0	0.005	0.010	23.974	0.001	0.001	0.000	0.000	0.000	0.000
338	A	599	HOH	0	-0.028	-0.032	19.145	0.029	0.029	0.000	0.000	0.000	0.000
339	A	600	HOH	0	-0.021	-0.041	24.120	0.019	0.019	0.000	0.000	0.000	0.000
340	A	603	HOH	0	-0.018	-0.010	18.744	0.018	0.018	0.000	0.000	0.000	0.000
341	A	604	HOH	0	-0.043	-0.043	5.121	-0.248	-0.205	0.000	-0.005	-0.038	0.000
342	A	608	HOH	0	-0.011	-0.024	18.821	-0.047	-0.047	0.000	0.000	0.000	0.000
343	A	619	HOH	0	-0.007	-0.015	21.340	-0.035	-0.035	0.000	0.000	0.000	0.000
344	A	621	HOH	0	-0.014	-0.015	13.863	0.080	0.080	0.000	0.000	0.000	0.000
345	A	622	HOH	0	0.005	-0.006	13.425	-0.087	-0.087	0.000	0.000	0.000	0.000
346	A	630	HOH	0	-0.016	-0.031	16.296	0.018	0.018	0.000	0.000	0.000	0.000
347	A	633	HOH	0	0.001	-0.001	9.838	-0.057	-0.057	0.000	0.000	0.000	0.000
348	A	638	HOH	0	0.031	0.019	24.852	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	640	HOH	0	0.023	0.010	26.458	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	642	HOH	0	0.000	-0.009	22.546	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	659	HOH	0	0.042	0.024	20.496	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	667	HOH	0	-0.012	-0.019	16.005	0.061	0.061	0.000	0.000	0.000	0.000
353	A	680	HOH	0	-0.007	-0.003	22.348	0.042	0.042	0.000	0.000	0.000	0.000
354	A	689	HOH	0	0.002	-0.008	19.616	0.038	0.038	0.000	0.000	0.000	0.000
355	A	708	HOH	0	0.027	0.033	17.696	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #356(A:400:XEY )