FMO DATABASE

FMODB ID: 4N22N

Calculation Name: 7L14-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2h-[1,3'-bipyridine]]-5-yl}benzonitrile

ligand 3-letter code: XFD

PDB ID: 7L14

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	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4523181.389753
FMO2-HF: Nuclear repulsion	4396875.855605
FMO2-HF: Total energy	-126305.534148
FMO2-MP2: Total energy	-126660.210865

3D Structure

Snapshot

Ligand structure

XFD

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.
-122.868	-89.581	74.997	-26.268	-82.018	-0.065

Interactive mode: IFIE and PIEDA for fragment #339(A:400:XFD )

Summations of interaction energy for fragment #339(A:400:XFD )

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.
-122.868	-89.581	74.997	-26.268	-82.018	0.065

Interaction energy analysis for fragmet #339(A:400:XFD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.055

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	0.043	0.022	34.457	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.039	-0.018	30.894	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.022	-0.007	25.636	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.935	0.960	22.679	-0.367	-0.367	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.900	0.960	18.120	-0.613	-0.613	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.006	20.641	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.045	0.017	18.070	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.026	-0.023	19.977	-0.113	-0.113	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.008	-0.015	20.502	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.015	18.197	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.032	19.563	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.939	21.197	-0.743	-0.743	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.013	15.593	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.837	-0.900	16.522	1.033	1.033	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.023	17.229	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.016	17.081	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.022	10.797	0.086	0.086	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.004	12.579	-0.273	-0.273	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.024	0.011	8.354	0.393	0.393	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.020	8.413	-0.225	-0.225	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.011	7.182	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.048	-0.020	7.453	0.549	0.549	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.024	0.019	7.371	-0.669	-0.669	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.015	5.584	0.670	0.670	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.058	-0.006	2.435	-3.378	-2.545	1.411	-0.435	-1.808	0.003
26	A	26	THR	0	0.037	0.017	3.320	1.708	2.218	0.008	-0.073	-0.446	0.000
27	A	27	LEU	0	-0.037	-0.007	2.671	-5.793	-2.899	0.517	-1.151	-2.261	-0.013
28	A	28	ASN	0	-0.039	-0.019	4.784	-3.037	-2.846	0.000	-0.014	-0.176	0.000
29	A	29	GLY	0	0.030	0.005	7.638	0.248	0.248	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.005	10.771	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.034	-0.022	13.877	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	-0.001	17.120	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.803	-0.897	20.230	0.730	0.730	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.811	-0.886	22.242	0.586	0.586	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.010	18.267	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	-0.001	13.523	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.004	-0.002	14.139	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.032	0.011	9.026	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.024	6.094	-0.422	-0.422	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.830	0.894	6.563	-3.480	-3.480	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.036	2.819	-8.553	-5.398	5.216	-1.801	-6.570	-0.003
42	A	42	VAL	0	0.014	0.006	4.955	-1.999	-1.753	0.000	-0.032	-0.214	0.000
43	A	43	ILE	0	-0.050	-0.028	7.215	-0.804	-0.804	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.040	-0.003	4.486	0.045	0.286	0.002	-0.018	-0.226	0.000
45	A	45	THR	0	0.016	0.003	6.438	-1.085	-1.085	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.017	5.278	-0.236	-0.236	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.949	-0.963	6.303	-0.832	-0.832	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.922	-0.959	9.196	0.368	0.368	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.033	0.016	3.044	-1.113	0.070	1.607	-0.433	-2.357	0.001
50	A	50	LEU	0	-0.035	-0.009	5.060	1.418	1.580	-0.001	-0.003	-0.158	0.000
51	A	51	ASN	0	-0.040	-0.039	7.280	0.515	0.515	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.075	0.072	5.077	-0.281	-0.207	-0.001	-0.005	-0.069	0.000
53	A	53	ASN	0	0.026	0.008	8.415	0.319	0.319	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.032	3.756	-1.085	-0.530	0.026	-0.172	-0.409	-0.001
55	A	55	GLU	-1	-0.928	-0.949	10.368	0.432	0.432	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.831	-0.882	13.946	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.012	-0.001	9.075	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.010	12.877	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.019	14.266	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.764	0.860	15.832	0.067	0.067	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.819	0.930	12.259	0.375	0.375	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	-0.002	17.138	0.092	0.092	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.012	17.415	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.016	17.479	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.012	14.049	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.010	11.966	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.005	12.329	0.101	0.101	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.012	11.867	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.048	-0.021	13.086	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.019	14.162	0.176	0.176	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.016	16.273	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.020	16.756	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	0.004	18.990	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	0.003	16.729	0.063	0.063	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.001	17.423	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.871	0.923	18.342	-0.179	-0.179	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.016	16.033	0.067	0.067	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.051	19.476	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	-0.010	20.845	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.011	16.763	0.037	0.037	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.005	17.129	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.025	11.470	0.156	0.156	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.012	13.899	-0.176	-0.176	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.022	-0.007	12.954	0.119	0.119	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.004	7.537	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.007	8.605	0.470	0.470	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.017	11.069	-0.319	-0.319	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.943	12.668	-1.002	-1.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.011	-0.003	12.893	-0.167	-0.167	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.806	0.904	17.233	-0.534	-0.534	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.005	18.054	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.836	-0.916	21.071	0.224	0.224	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.028	-0.009	22.871	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	0.002	22.942	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.010	19.783	-0.132	-0.132	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	0.001	23.017	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.884	0.939	22.018	-0.580	-0.580	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.017	22.509	0.093	0.093	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.007	21.970	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.894	0.921	24.901	-0.543	-0.543	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.046	21.975	0.086	0.086	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.938	0.963	23.056	-0.886	-0.886	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.031	0.016	18.836	0.107	0.107	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.012	20.024	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.825	0.900	14.919	-1.699	-1.699	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.019	16.247	-0.162	-0.162	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.018	0.004	19.356	0.056	0.056	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.010	17.286	0.039	0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	0.005	19.320	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.023	0.016	20.059	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.002	-0.016	18.208	0.130	0.130	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.013	12.314	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.010	16.188	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.013	9.592	0.194	0.194	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.013	0.004	12.724	-0.322	-0.322	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.058	0.046	8.502	0.519	0.519	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.010	8.881	-1.043	-1.043	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.026	0.012	6.023	1.488	1.488	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.013	7.108	-0.742	-0.742	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.014	8.859	-0.433	-0.433	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.020	10.958	-0.256	-0.256	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.009	11.663	0.322	0.322	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.031	11.226	-0.261	-0.261	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	-0.004	12.919	-0.305	-0.305	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.012	13.126	0.308	0.308	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.008	7.695	-0.162	-0.162	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.012	-0.003	14.588	0.257	0.257	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	0.005	11.707	0.092	0.092	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.049	0.024	14.413	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.028	0.019	13.207	0.178	0.178	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.826	14.273	-1.171	-1.171	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.021	16.014	0.124	0.124	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	-0.006	11.950	0.164	0.164	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.024	-0.024	11.912	0.125	0.125	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.009	8.704	0.320	0.320	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.003	8.959	-0.276	-0.276	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.943	9.298	-0.619	-0.619	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.019	7.523	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.015	6.462	-0.930	-0.930	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.020	2.855	-0.477	1.091	0.400	-0.561	-1.407	0.005
141	A	141	LEU	0	0.064	0.043	2.490	-8.219	-6.323	1.316	-1.173	-2.038	-0.014
142	A	142	ASN	0	0.034	0.004	2.666	-2.057	1.423	1.434	-1.481	-3.433	-0.004
143	A	143	GLY	0	0.032	0.014	2.432	-1.905	-2.038	4.781	-1.494	-3.154	0.018
144	A	144	SER	0	0.022	0.015	3.168	3.143	1.553	0.711	3.378	-2.499	0.000
145	A	145	CYS	0	-0.019	0.013	2.140	-11.364	-15.534	16.822	-4.060	-8.592	0.025
146	A	146	GLY	0	0.042	0.002	3.845	-2.327	-2.222	0.014	0.165	-0.283	0.001
147	A	147	SER	0	-0.056	-0.022	6.852	-1.840	-1.840	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.016	8.905	0.252	0.252	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.021	11.607	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.041	13.758	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.021	17.499	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.030	20.999	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.807	-0.900	24.020	0.772	0.772	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.030	-0.018	27.021	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.918	28.938	0.592	0.592	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.043	-0.013	25.339	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.005	20.139	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	0.001	21.605	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.017	16.301	0.059	0.059	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.017	15.727	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.003	0.021	6.898	-0.362	-0.362	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.025	0.030	9.023	-0.160	-0.160	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.012	-0.010	1.987	-14.162	-16.083	9.474	-3.180	-4.372	0.034
164	A	164	HIS	0	-0.006	-0.005	5.148	0.705	0.705	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.003	0.004	2.313	-9.284	-2.764	8.122	-3.839	-10.803	0.022
166	A	166	GLU	-1	-0.842	-0.907	1.926	-24.288	-22.421	11.597	-3.533	-9.930	0.000
167	A	167	LEU	0	-0.030	-0.010	2.180	-8.522	-5.032	2.324	-1.990	-3.824	-0.010
168	A	168	PRO	0	0.033	0.002	2.418	-0.678	-0.487	1.015	0.151	-1.357	0.003
169	A	169	THR	0	-0.054	-0.029	5.147	-0.203	-0.174	-0.001	-0.005	-0.024	0.000
170	A	170	GLY	0	0.021	0.019	6.645	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.005	6.888	0.032	0.032	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.041	3.424	1.209	2.080	0.021	-0.199	-0.693	0.001
173	A	173	ALA	0	0.048	0.020	5.728	-1.412	-1.412	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.005	6.588	1.880	1.880	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.003	8.815	-0.543	-0.543	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.847	11.967	2.006	2.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.028	14.049	0.217	0.217	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.953	-0.966	16.023	1.096	1.096	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.004	12.072	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.023	11.596	0.114	0.114	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.065	0.009	5.835	0.049	0.049	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.023	11.597	-0.600	-0.600	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.015	10.546	0.225	0.225	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.022	9.388	0.057	0.057	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	0.002	5.322	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.003	0.005	5.665	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.789	3.062	3.595	4.365	0.749	-0.249	-1.271	0.004
188	A	188	ARG	1	0.921	0.961	3.068	-4.007	-2.465	1.104	-0.573	-2.074	-0.006
189	A	189	GLN	0	0.003	-0.011	2.570	-7.263	-2.250	4.260	-2.111	-7.161	0.011
190	A	190	THR	0	-0.020	0.002	3.462	-3.349	-2.688	0.038	0.059	-0.758	-0.001
191	A	191	ALA	0	-0.015	-0.015	2.642	-2.358	-1.183	0.514	-0.574	-1.115	-0.010
192	A	192	GLN	0	0.014	0.008	2.413	-1.517	-0.045	1.510	-0.772	-2.210	-0.001
193	A	193	ALA	0	0.011	-0.001	3.860	-0.262	0.065	0.007	-0.082	-0.252	0.000
194	A	194	ALA	0	0.013	0.016	6.516	0.145	0.145	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.016	8.769	-0.202	-0.202	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.012	12.395	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.895	14.454	0.981	0.981	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	-0.023	16.195	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.011	19.614	0.075	0.075	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.003	0.002	19.295	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.033	23.522	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.005	26.563	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.008	-0.013	21.943	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.025	0.008	25.393	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.004	27.189	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.021	27.744	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.000	26.332	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.003	28.566	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.032	31.805	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.007	29.923	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.027	-0.016	31.763	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.013	0.000	33.146	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.009	34.075	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.046	31.792	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.010	0.012	35.723	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.902	-0.947	35.822	0.180	0.180	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.999	0.976	37.431	-0.195	-0.195	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.065	-0.017	33.861	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.004	35.343	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.028	0.011	37.877	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	-0.026	40.107	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.941	0.976	42.946	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.019	43.237	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.076	0.016	42.588	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.022	37.948	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.002	0.008	40.518	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.033	34.054	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	-0.002	35.606	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.752	-0.816	35.795	0.222	0.222	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.012	-0.008	31.395	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.012	31.394	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	-0.008	31.258	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.054	-0.027	32.510	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.058	0.028	29.519	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.007	0.003	26.754	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.866	0.946	26.880	-0.220	-0.220	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.018	27.248	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.059	-0.039	19.697	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.002	22.870	0.040	0.040	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.843	-0.884	21.764	0.680	0.680	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.009	24.697	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.008	27.504	0.039	0.039	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.003	28.696	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.024	31.472	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.916	30.734	0.518	0.518	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.003	26.806	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.012	31.691	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.917	35.320	0.385	0.385	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.066	-0.033	29.877	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.013	31.019	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.012	0.020	34.321	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.016	35.524	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.024	31.464	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.064	-0.039	36.205	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.019	38.886	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.058	-0.025	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.026	-0.035	37.389	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.014	40.585	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	-0.003	39.155	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.059	39.990	0.020	0.020	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.072	0.035	35.791	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.020	-0.028	37.693	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.820	-0.898	39.663	0.227	0.227	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.008	34.753	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.081	-0.038	35.299	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.008	36.246	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	0.003	36.807	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.035	0.012	30.058	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.934	33.798	-0.236	-0.236	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.870	-0.912	35.399	0.156	0.156	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.005	-0.001	32.299	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	-0.008	29.062	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.074	0.001	32.575	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.037	-0.014	35.461	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.015	32.282	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.024	0.013	28.628	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.074	-0.037	33.661	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.015	34.067	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.876	0.958	34.500	-0.146	-0.146	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.023	-0.020	29.808	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.022	0.011	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.006	28.275	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.001	27.223	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.019	23.686	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	-0.002	25.929	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.016	21.942	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.005	25.669	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.815	-0.878	21.416	0.481	0.481	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.830	20.179	0.706	0.706	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.878	15.946	1.208	1.208	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.026	-0.015	20.274	0.052	0.052	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.039	0.027	22.701	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.005	25.220	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.037	-0.004	26.157	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.818	22.809	0.855	0.855	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.008	26.256	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.023	-0.008	28.973	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.819	0.922	22.755	-0.798	-0.798	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.037	-0.024	24.986	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.033	-0.005	29.332	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.024	0.021	32.480	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.047	0.025	36.128	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.074	-0.042	38.454	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.000	-0.007	39.334	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.076	-0.025	39.188	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.944	-0.965	41.363	0.183	0.183	0.000	0.000	0.000	0.000
307	A	535	HOH	0	0.007	-0.013	24.255	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	560	HOH	0	-0.042	-0.044	13.746	0.053	0.053	0.000	0.000	0.000	0.000
309	A	562	HOH	0	-0.014	-0.026	11.848	0.098	0.098	0.000	0.000	0.000	0.000
310	A	569	HOH	0	-0.057	-0.046	22.345	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	573	HOH	0	-0.047	-0.032	30.214	0.005	0.005	0.000	0.000	0.000	0.000
312	A	578	HOH	0	-0.002	-0.007	36.769	0.006	0.006	0.000	0.000	0.000	0.000
313	A	579	HOH	0	0.010	0.008	20.845	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	580	HOH	0	0.006	-0.004	34.763	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	582	HOH	0	0.003	-0.003	4.872	-0.553	-0.519	0.000	-0.003	-0.032	0.000
316	A	588	HOH	0	-0.010	-0.013	35.231	0.005	0.005	0.000	0.000	0.000	0.000
317	A	591	HOH	0	-0.031	-0.025	39.465	0.002	0.002	0.000	0.000	0.000	0.000
318	A	600	HOH	0	-0.003	-0.011	25.119	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	603	HOH	0	-0.037	-0.034	43.996	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	609	HOH	0	-0.033	-0.031	41.429	0.003	0.003	0.000	0.000	0.000	0.000
321	A	620	HOH	0	-0.017	-0.024	9.729	0.273	0.273	0.000	0.000	0.000	0.000
322	A	630	HOH	0	-0.034	-0.031	16.115	0.018	0.018	0.000	0.000	0.000	0.000
323	A	634	HOH	0	-0.016	-0.039	24.359	0.021	0.021	0.000	0.000	0.000	0.000
324	A	645	HOH	0	0.000	-0.021	41.797	0.002	0.002	0.000	0.000	0.000	0.000
325	A	651	HOH	0	-0.042	-0.040	5.162	-0.226	-0.180	0.000	-0.005	-0.042	0.000
326	A	652	HOH	0	-0.046	-0.043	41.012	0.002	0.002	0.000	0.000	0.000	0.000
327	A	653	HOH	0	-0.018	-0.023	17.728	0.049	0.049	0.000	0.000	0.000	0.000
328	A	654	HOH	0	-0.011	-0.010	21.691	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	655	HOH	0	0.005	-0.007	11.002	0.044	0.044	0.000	0.000	0.000	0.000
330	A	656	HOH	0	-0.022	-0.027	20.689	0.005	0.005	0.000	0.000	0.000	0.000
331	A	657	HOH	0	0.001	-0.004	9.338	-0.111	-0.111	0.000	0.000	0.000	0.000
332	A	658	HOH	0	-0.008	-0.047	7.181	-0.129	-0.129	0.000	0.000	0.000	0.000
333	A	686	HOH	0	-0.002	-0.006	19.692	0.004	0.004	0.000	0.000	0.000	0.000
334	A	697	HOH	0	0.032	0.020	41.694	0.004	0.004	0.000	0.000	0.000	0.000
335	A	698	HOH	0	-0.018	-0.018	41.732	0.000	0.000	0.000	0.000	0.000	0.000
336	A	713	HOH	0	-0.003	-0.007	26.865	0.005	0.005	0.000	0.000	0.000	0.000
337	A	724	HOH	0	0.004	-0.008	26.549	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	745	HOH	0	0.041	0.020	23.313	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(A:400:XFD )