FMO DATABASE

FMODB ID: YQ352

Calculation Name: 7L12-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (5s)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2h-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3h,5h)-dione

ligand 3-letter code: XF4

PDB ID: 7L12

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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4515005.102021
FMO2-HF: Nuclear repulsion	4389328.150172
FMO2-HF: Total energy	-125676.951849
FMO2-MP2: Total energy	-126029.969506

3D Structure

Snapshot

Ligand structure

XF4

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.
-145.916	-93.337	82.867	-35.713	-99.732	-0.088

Interactive mode: IFIE and PIEDA for fragment #333(A:401:XF4 )

Summations of interaction energy for fragment #333(A:401:XF4 )

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.
-145.916	-93.337	82.867	-35.713	-99.732	0.088

Interaction energy analysis for fragmet #333(A:401:XF4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.087 / q_NPA : 0.038

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	0.005	0.007	34.006	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.023	30.766	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.008	25.431	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.930	0.954	23.407	-0.117	-0.117	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.832	0.899	17.186	-0.286	-0.286	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	0.001	20.000	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.020	17.808	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.015	-0.015	19.764	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	0.000	20.250	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.026	18.021	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.032	19.673	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.926	0.960	21.602	-0.399	-0.399	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.028	15.714	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.860	-0.911	16.988	0.596	0.596	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.017	17.372	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.019	17.356	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.055	0.008	11.207	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.003	11.952	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.005	-0.002	7.845	0.209	0.209	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.015	7.763	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.013	-0.010	6.879	0.085	0.085	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.008	0.016	6.990	-0.292	-0.292	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	0.000	7.466	-0.227	-0.227	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.014	6.389	0.161	0.161	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.059	-0.002	2.389	-1.338	-0.542	2.817	-1.004	-2.609	0.011
26	A	26	THR	0	0.036	0.015	2.376	-4.861	-3.888	1.171	-0.711	-1.433	0.009
27	A	27	LEU	0	-0.048	-0.013	2.433	-7.784	-4.477	1.904	-1.919	-3.292	-0.017
28	A	28	ASN	0	-0.030	-0.020	4.016	-1.147	-0.901	0.001	-0.051	-0.196	0.000
29	A	29	GLY	0	0.018	0.004	7.384	0.125	0.125	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.004	10.572	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.014	14.110	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.005	16.934	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.774	-0.874	20.301	0.467	0.467	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.906	21.921	0.386	0.386	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.010	18.222	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.001	13.031	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.016	0.013	14.208	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.003	8.788	0.074	0.074	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.022	0.012	5.992	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.914	6.522	-2.157	-2.157	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.016	-0.014	2.753	-5.407	-0.245	3.040	-1.714	-6.487	0.003
42	A	42	VAL	0	-0.008	-0.005	5.157	-2.539	-2.290	-0.001	-0.021	-0.227	0.000
43	A	43	ILE	0	-0.041	-0.028	6.550	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.022	4.608	0.360	0.623	0.001	-0.019	-0.244	0.000
45	A	45	THR	0	-0.010	-0.032	5.136	-1.856	-1.771	-0.001	-0.004	-0.080	0.000
46	A	46	SER	0	0.019	-0.017	5.433	-0.347	-0.347	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.945	-0.968	6.401	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.872	7.810	-0.641	-0.641	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	-0.012	2.958	-4.934	-2.648	4.819	-1.342	-5.763	0.000
50	A	50	LEU	0	0.032	0.031	4.441	1.438	1.700	0.000	-0.020	-0.241	0.000
51	A	51	ASN	0	-0.096	-0.049	6.762	0.444	0.444	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	0.031	4.680	-0.493	-0.361	0.000	-0.014	-0.119	0.000
53	A	53	ASN	0	0.024	0.009	8.001	0.211	0.211	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.041	3.393	-1.545	-0.564	0.156	-0.365	-0.771	-0.002
55	A	55	GLU	-1	-0.874	-0.935	9.938	0.545	0.545	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.832	-0.909	13.595	0.130	0.130	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.094	-0.059	8.631	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.023	12.502	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.023	0.034	13.821	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.871	0.949	12.631	0.373	0.373	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.931	10.025	0.459	0.459	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	-0.002	16.123	0.051	0.051	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.022	16.620	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.036	0.030	16.864	0.043	0.043	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.019	13.725	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.002	11.293	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.001	11.513	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.014	11.365	0.099	0.099	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.007	12.649	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.044	0.016	13.353	0.090	0.090	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.007	15.242	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	-0.018	16.668	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	0.004	19.210	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.022	0.024	14.871	0.054	0.054	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.004	16.545	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.908	0.960	18.027	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.010	15.652	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.044	19.126	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.008	20.377	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	0.001	16.602	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	0.001	17.138	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.035	0.034	11.322	0.089	0.089	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.015	0.004	13.842	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.009	12.934	0.064	0.064	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	0.017	7.592	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.020	-0.002	8.599	0.250	0.250	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.014	10.890	-0.160	-0.160	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.938	12.835	-0.579	-0.579	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.012	12.596	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.833	0.922	16.991	-0.335	-0.335	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.025	0.004	17.785	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.941	20.786	0.251	0.251	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.017	22.484	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	-0.005	22.482	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.022	19.595	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	-0.003	22.521	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.954	20.921	-0.423	-0.423	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.028	0.030	22.669	0.054	0.054	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.003	22.157	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.914	25.187	-0.321	-0.321	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.053	21.651	0.052	0.052	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.935	0.963	22.852	-0.565	-0.565	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.007	18.923	0.067	0.067	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.006	19.715	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.850	0.905	14.980	-0.948	-0.948	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.056	-0.016	16.320	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.003	19.806	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.014	18.175	0.042	0.042	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.015	19.518	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.005	20.388	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.031	18.149	0.083	0.083	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.010	12.124	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.022	15.916	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.001	0.007	9.279	0.136	0.136	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.015	12.538	-0.212	-0.212	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.035	8.568	0.333	0.333	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.007	8.900	-0.629	-0.629	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.030	-0.003	6.082	0.876	0.876	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	0.000	6.262	-0.241	-0.241	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.019	7.705	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.020	10.104	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.023	11.806	0.125	0.125	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.055	-0.024	11.316	-0.172	-0.172	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.004	13.028	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.002	0.000	13.228	0.214	0.214	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.028	0.036	7.848	-0.228	-0.228	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.001	14.511	0.195	0.195	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.046	-0.007	12.695	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.014	14.802	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.026	13.343	0.117	0.117	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.706	0.822	14.030	-0.609	-0.609	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.013	16.437	0.071	0.071	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	0.016	12.246	0.097	0.097	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.009	12.246	0.050	0.050	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.006	8.919	0.180	0.180	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.003	8.617	-0.167	-0.167	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.873	0.927	9.134	-0.296	-0.296	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.020	7.464	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.009	-0.009	6.321	-0.791	-0.791	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.014	2.715	-0.577	1.009	0.990	-0.686	-1.891	0.007
141	A	141	LEU	0	0.067	0.045	2.464	-8.598	-6.606	1.753	-1.230	-2.514	-0.012
142	A	142	ASN	0	0.042	0.006	2.377	-3.956	1.446	3.624	-2.487	-6.539	-0.009
143	A	143	GLY	0	0.031	0.017	2.310	-2.612	-1.314	3.388	-1.562	-3.125	0.017
144	A	144	SER	0	-0.005	-0.001	2.937	0.549	1.182	0.585	1.035	-2.253	0.004
145	A	145	CYS	0	-0.042	0.002	2.105	-10.059	-12.795	17.000	-4.668	-9.597	0.030
146	A	146	GLY	0	0.045	0.004	4.262	-1.613	-1.371	0.002	-0.056	-0.189	0.000
147	A	147	SER	0	-0.045	-0.014	6.822	-0.988	-0.988	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.000	-0.012	8.631	0.225	0.225	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.036	-0.030	11.306	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.032	13.435	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	0.000	17.178	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.017	20.708	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.910	-0.947	23.757	0.360	0.360	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.020	27.380	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.824	-0.900	28.087	0.354	0.354	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.029	-0.008	25.067	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.010	19.706	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.012	21.355	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.068	0.022	15.993	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.017	15.320	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.001	0.025	7.002	-0.251	-0.251	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.043	0.047	8.802	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.006	-0.005	1.986	-12.893	-14.594	9.225	-3.091	-4.432	0.033
164	A	164	HIS	1	0.779	0.886	5.120	-3.806	-3.806	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.012	0.016	2.326	-10.656	-3.356	6.766	-3.682	-10.384	0.021
166	A	166	GLU	-1	-0.829	-0.897	2.050	-27.403	-23.143	9.048	-3.566	-9.742	-0.015
167	A	167	LEU	0	-0.016	-0.006	2.654	-9.116	-4.742	2.026	-2.000	-4.401	-0.010
168	A	168	PRO	0	0.019	-0.001	2.566	-4.570	-2.861	4.369	-1.222	-4.856	0.013
169	A	169	THR	0	-0.034	-0.023	5.305	-0.739	-0.635	0.000	-0.019	-0.085	0.000
170	A	170	GLY	0	0.014	0.018	6.622	-0.224	-0.224	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.005	6.733	-0.178	-0.178	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.033	3.280	1.415	2.279	0.022	-0.187	-0.699	0.001
173	A	173	ALA	0	0.038	0.018	5.711	-1.049	-1.049	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.012	6.739	1.480	1.480	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.048	-0.017	8.901	-0.367	-0.367	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.844	12.038	1.197	1.197	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.025	13.968	0.137	0.137	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.913	-0.937	15.897	0.641	0.641	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	-0.001	12.027	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.022	11.542	0.087	0.087	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.030	-0.005	5.873	0.183	0.183	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.014	11.747	-0.349	-0.349	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.028	10.676	0.123	0.123	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.018	0.002	8.610	0.079	0.079	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	0.000	5.325	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.047	0.025	5.912	0.202	0.202	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.737	-0.806	3.013	1.724	2.317	0.816	-0.225	-1.184	0.004
188	A	188	ARG	1	0.912	0.943	3.320	-3.302	-1.800	0.926	-0.573	-1.854	-0.006
189	A	189	GLN	0	-0.026	0.003	2.395	-7.779	-1.610	2.989	-2.283	-6.875	0.016
190	A	190	THR	0	0.020	-0.008	3.311	-4.920	-3.137	0.346	-0.230	-1.899	0.006
191	A	191	ALA	0	-0.021	-0.009	2.483	-2.979	-2.343	3.772	-1.193	-3.215	-0.012
192	A	192	GLN	0	0.038	0.021	2.465	-1.940	-0.315	1.312	-0.568	-2.369	-0.004
193	A	193	ALA	0	-0.016	-0.001	4.246	0.192	0.307	-0.001	-0.002	-0.113	0.000
194	A	194	ALA	0	0.053	0.024	7.247	0.029	0.029	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.009	8.855	0.031	0.031	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.007	12.200	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.790	-0.887	14.820	0.516	0.516	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.010	-0.033	16.510	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.007	20.076	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.011	19.327	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.035	23.669	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.033	0.014	26.649	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.032	0.018	21.844	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.018	25.011	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.009	26.858	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.018	27.612	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	0.002	26.124	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.004	28.254	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.026	31.391	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.017	29.502	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.019	-0.019	30.962	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.012	32.447	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.018	33.960	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.030	32.086	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.012	35.138	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.878	-0.945	32.701	0.056	0.056	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.966	0.963	35.599	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.056	-0.023	32.849	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.008	33.707	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.015	37.075	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.005	39.549	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.953	42.117	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.010	41.923	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.047	-0.008	42.424	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.044	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	-0.002	40.316	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.032	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	-0.009	35.673	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.886	35.923	0.100	0.100	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.013	31.937	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	0.002	31.770	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.010	31.160	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.007	31.831	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.001	28.704	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.009	26.551	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.968	26.807	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.028	27.140	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.053	-0.015	21.998	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.008	23.116	0.016	0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.888	21.955	0.338	0.338	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.010	25.045	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.005	28.205	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.000	29.643	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.025	32.400	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.925	31.943	0.263	0.263	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.007	-0.003	27.600	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.012	32.539	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.910	35.848	0.195	0.195	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.018	30.153	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.023	30.953	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.021	34.306	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.001	-0.012	35.571	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.024	31.452	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.030	36.182	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.020	38.863	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.015	36.786	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.050	37.140	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.019	40.341	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.007	38.882	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.060	0.059	39.821	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.025	35.641	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.006	37.522	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.786	-0.880	39.746	0.102	0.102	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.034	0.001	34.464	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.033	35.026	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.021	36.079	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.011	36.441	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.003	29.700	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.852	0.927	33.329	-0.096	-0.096	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.938	35.408	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	0.006	31.782	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.016	28.744	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.098	-0.045	32.147	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.048	35.188	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.019	31.752	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.010	28.027	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.023	32.584	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.014	32.387	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.847	0.939	33.266	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.022	0.001	28.984	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.010	29.174	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.013	27.954	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.002	26.972	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	0.003	24.252	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.048	0.004	25.200	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.017	20.690	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.011	25.265	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.867	20.393	0.256	0.256	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.821	19.842	0.353	0.353	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.753	-0.863	15.473	0.576	0.576	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.009	20.129	0.033	0.033	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	0.003	22.715	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.003	25.154	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.014	25.843	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.720	-0.820	22.898	0.455	0.455	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.010	26.210	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.052	0.026	28.755	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.873	0.960	22.712	-0.450	-0.450	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.024	24.710	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.042	29.060	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.051	32.425	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.013	0.009	31.805	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.032	-0.010	30.007	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.002	-0.010	30.058	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.984	-0.984	26.542	0.331	0.331	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.029	-0.025	14.373	-0.035	-0.035	0.000	0.000	0.000	0.000
307	A	523	HOH	0	-0.064	-0.055	11.466	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	540	HOH	0	-0.001	-0.004	21.320	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	560	HOH	0	-0.007	-0.023	20.776	0.011	0.011	0.000	0.000	0.000	0.000
310	A	569	HOH	0	-0.010	-0.012	13.384	0.001	0.001	0.000	0.000	0.000	0.000
311	A	570	HOH	0	-0.006	-0.023	11.618	0.069	0.069	0.000	0.000	0.000	0.000
312	A	574	HOH	0	-0.024	-0.032	17.469	0.032	0.032	0.000	0.000	0.000	0.000
313	A	579	HOH	0	-0.060	-0.054	21.831	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	587	HOH	0	-0.061	-0.050	23.374	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	589	HOH	0	-0.023	-0.043	24.202	0.012	0.012	0.000	0.000	0.000	0.000
316	A	590	HOH	0	-0.049	-0.037	10.479	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	593	HOH	0	-0.023	-0.032	20.844	0.006	0.006	0.000	0.000	0.000	0.000
318	A	599	HOH	0	0.000	-0.010	24.485	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	600	HOH	0	-0.022	-0.029	9.876	0.194	0.194	0.000	0.000	0.000	0.000
320	A	605	HOH	0	-0.038	-0.039	17.480	0.010	0.010	0.000	0.000	0.000	0.000
321	A	612	HOH	0	0.011	-0.004	11.054	0.031	0.031	0.000	0.000	0.000	0.000
322	A	613	HOH	0	-0.024	-0.023	15.486	0.025	0.025	0.000	0.000	0.000	0.000
323	A	620	HOH	0	-0.023	-0.033	4.360	-0.466	-0.379	0.002	-0.034	-0.054	0.000
324	A	629	HOH	0	-0.010	-0.006	7.062	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	635	HOH	0	-0.035	-0.026	21.652	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	636	HOH	0	-0.003	-0.041	7.142	-0.083	-0.083	0.000	0.000	0.000	0.000
327	A	640	HOH	0	0.002	-0.004	9.358	-0.047	-0.047	0.000	0.000	0.000	0.000
328	A	652	HOH	0	0.022	0.014	21.224	0.007	0.007	0.000	0.000	0.000	0.000
329	A	665	HOH	0	0.039	0.019	26.850	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	669	HOH	0	0.008	0.002	27.234	0.003	0.003	0.000	0.000	0.000	0.000
331	A	680	HOH	0	-0.044	-0.038	16.649	0.001	0.001	0.000	0.000	0.000	0.000
332	A	694	HOH	0	0.012	0.000	22.339	-0.008	-0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #333(A:401:XF4 )