FMO DATABASE

FMODB ID: 5977Z

Calculation Name: 7L13-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: XF7

PDB ID: 7L13

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	337
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4462583.254159
FMO2-HF: Nuclear repulsion	4337205.72515
FMO2-HF: Total energy	-125377.529009
FMO2-MP2: Total energy	-125728.136596

3D Structure

Snapshot

Ligand structure

XF7

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.
-140.397	-106.410	95.839	-36.150	-93.681	-0.090

Interactive mode: IFIE and PIEDA for fragment #337(A:401:XF7 )

Summations of interaction energy for fragment #337(A:401:XF7 )

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.
-140.397	-106.41	95.839	-36.15	-93.681	0.09

Interaction energy analysis for fragmet #337(A:401:XF7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.089 / q_NPA : 0.067

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	0.031	0.017	34.156	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.054	-0.024	30.631	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.038	0.005	25.635	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.916	0.956	22.218	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.912	0.949	17.676	-0.433	-0.433	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.005	20.211	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.015	17.629	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.009	-0.014	19.613	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	-0.010	20.337	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.022	17.995	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.028	19.555	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.852	0.908	21.512	-0.494	-0.494	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.053	0.032	15.543	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.894	16.977	0.648	0.648	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.099	-0.037	17.441	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.024	17.303	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.026	11.200	0.059	0.059	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.009	11.917	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.024	0.014	7.663	0.214	0.214	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.022	7.661	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.025	6.546	0.234	0.234	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	0.006	6.586	-0.317	-0.317	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.019	7.066	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.025	-0.027	5.492	0.099	0.099	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	0.005	2.354	-2.287	-1.027	3.035	-1.251	-3.044	0.013
26	A	26	THR	0	0.013	-0.011	2.060	-4.911	-6.125	4.585	-1.150	-2.221	0.015
27	A	27	LEU	0	-0.051	-0.020	2.285	-10.727	-7.016	2.402	-2.383	-3.729	-0.026
28	A	28	ASN	0	-0.027	-0.016	3.897	-0.964	-0.673	0.002	-0.060	-0.234	0.000
29	A	29	GLY	0	0.018	-0.003	7.402	0.115	0.115	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.002	10.596	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.017	14.067	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.005	16.804	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.803	-0.903	20.185	0.567	0.567	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.878	-0.931	21.853	0.448	0.448	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	0.000	18.052	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.005	12.883	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	0.000	14.263	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.010	8.833	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.022	6.065	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.898	6.895	-2.822	-2.822	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.075	-0.044	2.730	-8.085	-4.708	3.556	-1.373	-5.560	-0.003
42	A	42	VAL	0	0.033	0.012	5.454	-2.481	-2.271	-0.001	-0.010	-0.199	0.000
43	A	43	ILE	0	-0.086	-0.047	6.887	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.050	-0.007	5.376	0.498	0.662	-0.001	-0.005	-0.158	0.000
45	A	45	THR	0	-0.020	-0.039	5.911	-1.520	-1.520	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	-0.019	5.709	0.185	0.185	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.944	-0.968	7.243	-0.383	-0.383	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.824	-0.877	8.544	-0.770	-0.770	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.012	2.852	-1.359	-0.978	3.213	-0.560	-3.035	0.003
50	A	50	LEU	0	0.009	0.006	5.420	1.616	1.616	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.060	-0.044	7.690	0.608	0.608	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.055	5.307	-0.359	-0.295	-0.001	-0.004	-0.060	0.000
53	A	53	ASN	0	0.021	0.002	8.645	0.289	0.289	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.045	-0.022	3.968	-0.908	-0.578	0.007	-0.068	-0.269	0.000
55	A	55	GLU	-1	-0.825	-0.910	10.666	0.811	0.811	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.892	14.275	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.002	-0.004	9.746	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.021	13.305	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.023	-0.006	14.760	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.781	0.865	16.598	0.032	0.032	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.841	0.944	10.942	0.518	0.518	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.016	17.109	0.058	0.058	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	-0.003	16.999	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.033	0.015	16.806	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.013	13.789	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	0.002	11.411	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.010	11.103	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.012	11.032	0.094	0.094	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	-0.009	12.365	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.038	13.220	0.093	0.093	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	-0.003	15.196	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.006	-0.011	16.113	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.052	-0.007	18.742	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.001	16.354	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.032	-0.013	16.438	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.915	17.538	-0.212	-0.212	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.017	15.398	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.050	18.817	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	-0.006	20.355	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	0.009	16.971	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	0.006	17.425	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.026	11.706	0.084	0.084	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.014	0.000	13.936	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.027	-0.009	12.755	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	0.007	7.348	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.030	-0.003	8.522	0.202	0.202	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.014	11.213	-0.187	-0.187	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.943	12.789	-0.808	-0.808	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.014	12.386	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.902	0.957	16.710	-0.376	-0.376	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.005	17.462	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.824	-0.912	20.502	0.263	0.263	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.007	22.546	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.001	22.249	0.031	0.031	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.033	-0.022	19.573	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.011	0.001	22.383	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.967	20.779	-0.469	-0.469	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.028	0.031	22.592	0.059	0.059	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.010	0.004	22.214	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.886	0.933	25.166	-0.490	-0.490	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.025	-0.015	21.738	0.047	0.047	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.938	0.964	22.789	-0.682	-0.682	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.024	0.022	19.057	0.069	0.069	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.007	19.940	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.892	14.881	-1.514	-1.514	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.017	16.345	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	-0.001	19.640	0.101	0.101	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.000	18.054	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.017	19.571	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.001	0.015	20.168	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.038	18.197	0.112	0.112	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.011	12.266	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.017	15.828	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.007	9.263	0.155	0.155	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.008	12.644	-0.241	-0.241	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.044	8.552	0.341	0.341	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.008	9.041	-0.685	-0.685	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.016	-0.004	6.069	0.938	0.938	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.011	6.415	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.013	0.011	7.975	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.033	-0.010	10.350	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.019	-0.024	11.875	0.136	0.136	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.034	11.233	-0.185	-0.185	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	-0.004	13.025	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.013	13.063	0.228	0.228	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.017	7.629	-0.227	-0.227	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	-0.013	14.384	0.208	0.208	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	-0.009	11.941	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.059	0.037	14.462	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.023	13.650	0.170	0.170	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.809	13.830	-0.980	-0.980	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.055	0.024	16.540	0.133	0.133	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.006	12.864	0.145	0.145	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	-0.004	12.547	0.206	0.206	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.006	9.241	0.295	0.295	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.011	8.752	-0.314	-0.314	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.870	0.925	9.057	-0.384	-0.384	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.034	0.019	7.260	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.018	6.085	-0.938	-0.938	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.014	2.657	-0.700	0.791	1.683	-0.878	-2.296	0.010
141	A	141	LEU	0	0.068	0.050	2.402	-8.948	-7.290	2.342	-1.366	-2.634	-0.013
142	A	142	ASN	0	0.042	0.002	2.272	-4.254	1.011	3.306	-2.418	-6.152	-0.011
143	A	143	GLY	0	0.025	0.022	2.181	-3.007	-2.161	4.733	-2.160	-3.418	0.024
144	A	144	SER	0	0.019	0.011	3.083	0.431	0.715	0.314	1.395	-1.993	0.004
145	A	145	CYS	0	-0.043	0.000	1.893	-10.024	-16.409	21.637	-6.282	-8.970	0.037
146	A	146	GLY	0	0.052	0.002	4.376	-1.662	-1.492	0.001	-0.053	-0.118	0.000
147	A	147	SER	0	-0.060	-0.026	6.975	-1.024	-1.024	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.012	8.738	0.292	0.292	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.028	11.417	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.051	-0.049	13.479	-0.083	-0.083	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.068	0.039	17.222	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.014	20.762	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.885	-0.932	23.694	0.623	0.623	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.007	-0.013	27.216	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.917	28.029	0.426	0.426	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.075	-0.037	25.254	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.002	19.870	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	-0.007	21.466	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.011	16.118	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.020	0.025	15.613	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.003	0.025	7.144	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.035	8.934	-0.226	-0.226	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.005	-0.009	1.979	-12.694	-14.509	9.543	-3.211	-4.517	0.033
164	A	164	HIS	0	-0.020	-0.008	4.707	-0.485	-0.061	0.000	-0.029	-0.395	0.000
165	A	165	MET	0	0.003	-0.002	2.392	-9.536	-3.881	8.744	-3.851	-10.548	0.020
166	A	166	GLU	-1	-0.834	-0.903	1.855	-26.962	-26.668	14.480	-4.469	-10.305	-0.004
167	A	167	LEU	0	-0.028	-0.008	2.658	-8.870	-5.301	1.822	-1.570	-3.822	-0.014
168	A	168	PRO	0	0.021	-0.005	2.885	-4.611	-2.122	2.509	-0.912	-4.087	0.008
169	A	169	THR	0	-0.039	-0.025	5.608	-0.719	-0.571	-0.001	-0.013	-0.135	0.000
170	A	170	GLY	0	0.025	0.024	6.401	-0.175	-0.175	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.006	6.521	-0.184	-0.184	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.039	3.122	1.770	2.814	0.042	-0.259	-0.827	0.001
173	A	173	ALA	0	0.048	0.016	6.367	-1.173	-1.173	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.006	6.880	1.334	1.334	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.002	8.861	-0.358	-0.358	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.848	11.471	1.586	1.586	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.016	13.636	0.152	0.152	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.913	-0.933	15.837	0.861	0.861	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.008	11.750	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.017	11.226	0.203	0.203	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.008	5.330	-0.143	-0.006	-0.001	-0.005	-0.131	0.000
182	A	182	TYR	0	-0.067	-0.022	11.361	-0.529	-0.529	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.018	11.271	0.300	0.300	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.065	-0.023	10.000	0.045	0.045	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.004	0.003	6.096	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.009	0.007	6.001	-0.497	-0.497	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.667	-0.759	2.995	4.133	4.324	1.708	-0.260	-1.640	0.003
188	A	188	ARG	1	0.913	0.961	3.399	-3.263	-3.725	1.369	0.910	-1.818	-0.006
189	A	189	GLN	0	-0.008	0.012	2.769	-7.500	-1.306	2.212	-2.081	-6.325	0.012
190	A	190	THR	0	0.011	-0.003	3.666	-4.209	-2.883	0.075	-0.171	-1.229	0.001
191	A	191	ALA	0	-0.023	-0.015	2.707	-2.448	-0.521	0.751	-1.019	-1.658	-0.013
192	A	192	GLN	0	0.015	0.003	3.097	-1.259	-0.401	1.773	-0.572	-2.059	-0.004
193	A	193	ALA	0	-0.015	0.002	5.499	0.421	0.421	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.011	7.871	0.100	0.100	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.002	9.884	-0.245	-0.245	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.005	13.575	0.024	0.024	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.881	15.157	0.788	0.788	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.043	16.764	-0.084	-0.084	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.013	20.260	0.046	0.046	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.002	-0.005	18.905	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.033	23.198	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.003	26.277	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	0.002	21.672	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.016	24.906	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.014	26.834	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.020	27.651	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.032	0.015	26.208	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.010	28.399	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.028	31.545	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.016	29.766	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.008	31.264	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.012	32.807	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.017	-0.002	34.015	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.102	-0.055	32.423	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.006	35.619	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.882	-0.951	34.807	0.108	0.108	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.962	0.959	36.782	-0.130	-0.130	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.001	33.062	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.035	0.011	34.696	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	0.016	37.218	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.023	-0.034	39.525	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.953	42.331	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.066	-0.014	42.425	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.073	0.009	42.186	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.022	38.285	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.001	0.001	40.298	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.036	34.205	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.009	0.003	35.636	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.740	-0.795	35.646	0.187	0.187	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.010	0.006	31.333	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.016	31.485	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	-0.005	31.309	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.055	-0.017	32.450	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.070	0.032	29.929	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.001	0.005	26.688	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.835	0.918	26.870	-0.195	-0.195	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.036	27.551	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	-0.014	20.070	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	-0.006	23.360	0.043	0.043	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.837	-0.882	21.779	0.649	0.649	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.010	24.748	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.006	27.737	0.032	0.032	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.008	29.035	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.019	31.829	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.916	31.405	0.431	0.431	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.006	27.160	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.017	32.067	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.921	35.435	0.311	0.311	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.025	30.125	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.027	-0.017	30.762	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.017	0.023	34.218	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.017	35.786	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.046	0.026	31.481	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.081	-0.049	36.195	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.006	-0.012	38.827	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.051	-0.015	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.035	37.166	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.017	0.007	40.433	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	-0.001	39.090	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.073	39.850	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.071	0.038	35.284	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.008	37.253	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.802	-0.893	39.335	0.172	0.172	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.003	34.308	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.034	34.770	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.010	35.814	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	0.007	36.253	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.031	0.016	29.435	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.917	33.153	-0.191	-0.191	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.887	-0.921	35.123	0.102	0.102	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.007	-0.001	31.696	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	-0.005	28.450	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.031	0.024	31.898	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.028	-0.005	35.078	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.033	31.268	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.017	28.266	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.082	-0.044	32.543	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.003	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.963	33.531	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.035	-0.023	29.122	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.035	0.016	29.298	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.003	28.159	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	0.006	27.152	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.004	0.009	24.377	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.025	-0.002	25.491	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.022	21.484	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.014	0.001	25.182	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.785	-0.869	20.432	0.404	0.404	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.811	19.700	0.562	0.562	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.796	-0.881	15.647	0.916	0.916	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.019	-0.008	19.969	0.032	0.032	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.024	22.598	-0.036	-0.036	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.029	-0.012	25.090	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.006	0.007	26.175	-0.031	-0.031	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.708	-0.827	22.893	0.614	0.614	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.045	-0.018	26.309	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.023	0.005	28.881	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.835	0.927	22.253	-0.571	-0.571	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.051	-0.036	24.759	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.034	29.284	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.945	-0.953	32.547	0.252	0.252	0.000	0.000	0.000	0.000
302	A	514	HOH	0	-0.025	-0.021	41.765	0.000	0.000	0.000	0.000	0.000	0.000
303	A	518	HOH	0	-0.016	-0.008	39.949	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	519	HOH	0	-0.010	-0.010	20.866	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	520	HOH	0	-0.063	-0.051	23.387	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	527	HOH	0	0.005	-0.001	4.314	-0.127	-0.084	0.000	-0.006	-0.038	0.000
307	A	531	HOH	0	-0.055	-0.040	29.932	0.005	0.005	0.000	0.000	0.000	0.000
308	A	532	HOH	0	-0.008	-0.018	41.856	0.001	0.001	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.044	-0.048	13.371	0.041	0.041	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.020	-0.021	37.794	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	538	HOH	0	-0.022	-0.045	24.166	0.014	0.014	0.000	0.000	0.000	0.000
312	A	542	HOH	0	0.005	-0.003	40.088	0.003	0.003	0.000	0.000	0.000	0.000
313	A	543	HOH	0	-0.025	-0.022	10.938	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	545	HOH	0	-0.028	-0.022	40.608	0.005	0.005	0.000	0.000	0.000	0.000
315	A	547	HOH	0	-0.053	-0.046	21.876	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	551	HOH	0	-0.023	-0.025	20.781	0.000	0.000	0.000	0.000	0.000	0.000
317	A	552	HOH	0	-0.011	-0.020	35.463	0.004	0.004	0.000	0.000	0.000	0.000
318	A	554	HOH	0	-0.014	-0.029	11.709	0.073	0.073	0.000	0.000	0.000	0.000
319	A	555	HOH	0	-0.008	-0.012	38.061	0.005	0.005	0.000	0.000	0.000	0.000
320	A	558	HOH	0	-0.012	-0.008	6.987	-0.052	-0.052	0.000	0.000	0.000	0.000
321	A	559	HOH	0	-0.038	-0.039	5.215	-0.395	-0.349	0.000	-0.005	-0.042	0.000
322	A	561	HOH	0	-0.019	-0.029	10.622	0.250	0.250	0.000	0.000	0.000	0.000
323	A	563	HOH	0	-0.018	-0.025	17.428	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	567	HOH	0	-0.024	-0.029	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	572	HOH	0	0.006	-0.009	42.167	0.003	0.003	0.000	0.000	0.000	0.000
326	A	573	HOH	0	0.003	-0.005	38.979	0.001	0.001	0.000	0.000	0.000	0.000
327	A	577	HOH	0	-0.022	-0.029	17.704	0.039	0.039	0.000	0.000	0.000	0.000
328	A	583	HOH	0	-0.001	-0.008	9.043	-0.174	-0.174	0.000	0.000	0.000	0.000
329	A	587	HOH	0	-0.036	-0.034	12.723	0.088	0.088	0.000	0.000	0.000	0.000
330	A	590	HOH	0	-0.020	-0.037	5.588	-0.298	-0.282	0.000	-0.001	-0.015	0.000
331	A	594	HOH	0	0.000	-0.008	27.279	0.001	0.001	0.000	0.000	0.000	0.000
332	A	595	HOH	0	-0.023	-0.013	21.474	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	605	HOH	0	0.006	-0.006	10.627	0.007	0.007	0.000	0.000	0.000	0.000
334	A	617	HOH	0	-0.007	-0.042	7.038	-0.027	-0.027	0.000	0.000	0.000	0.000
335	A	630	HOH	0	0.003	-0.005	40.311	0.004	0.004	0.000	0.000	0.000	0.000
336	A	685	HOH	0	-0.044	-0.031	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #337(A:401:XF7 )