FMO DATABASE

FMODB ID: 3NR4L

Calculation Name: 5REG-A-Xray170

Preferred Name:

Target Type:

Ligand Name: (2~{s})-~{n}-(4-aminocarbonylphenyl)oxolane-2-carboxamide

ligand 3-letter code: LWA

PDB ID: 5REG

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	348
LigandResidueName	LWA
LigandFragmentNumber	348
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4527724.336365
FMO2-HF: Nuclear repulsion	4402523.621954
FMO2-HF: Total energy	-125200.714411
FMO2-MP2: Total energy	-125553.261412

3D Structure

Snapshot

Ligand structure

LWA

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.
-42.137	-33.320	45.045	-14.016	-39.848	-0.010

Interactive mode: IFIE and PIEDA for fragment #348(A:404:LWA )

Summations of interaction energy for fragment #348(A:404:LWA )

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.
-42.137	-33.32	45.045	-14.016	-39.848	0.01

Interaction energy analysis for fragmet #348(A:404:LWA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.018

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	0.003	-0.002	31.563	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.023	30.700	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.004	21.648	-0.013	-0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.961	25.262	0.094	0.094	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.947	0.984	18.054	0.103	0.103	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.001	20.953	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.013	19.184	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.005	-0.018	15.599	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.006	20.537	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.018	21.532	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.017	0.029	22.573	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.957	0.969	21.902	0.171	0.171	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.052	0.049	18.146	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.798	-0.893	21.044	0.058	0.058	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.035	-0.005	24.152	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.063	-0.031	20.902	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.012	19.568	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.026	-0.016	23.061	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.002	23.927	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.021	22.723	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.016	25.524	0.025	0.025	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	0.005	25.445	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.012	27.415	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.010	28.958	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	0.004	23.239	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	-0.004	26.279	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.086	-0.047	19.484	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.034	-0.013	20.288	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	-0.003	19.933	0.074	0.074	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.007	15.779	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.016	19.515	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.010	17.130	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.878	21.410	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.924	-0.950	24.200	0.117	0.117	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.007	19.897	0.036	0.036	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.008	21.418	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.021	15.817	0.060	0.060	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.002	17.922	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.037	15.696	0.062	0.062	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.797	0.867	12.267	-1.741	-1.741	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.079	-0.062	15.781	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.009	18.493	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.074	-0.054	20.423	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.022	19.014	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.042	0.026	22.627	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	-0.021	23.187	0.065	0.065	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.946	-0.967	23.052	0.477	0.477	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.795	-0.898	21.699	0.605	0.605	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.003	0.008	16.587	0.074	0.074	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.027	17.881	0.113	0.113	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.045	17.600	0.140	0.140	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.049	15.926	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.031	0.018	16.949	0.123	0.123	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.045	14.651	-0.148	-0.148	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.836	-0.907	17.842	0.687	0.687	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.866	-0.930	20.082	0.537	0.537	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.101	-0.068	20.411	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.004	20.168	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.021	23.236	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.874	0.952	25.176	-0.516	-0.516	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.956	25.123	-0.463	-0.463	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	-0.006	27.705	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.055	0.038	28.596	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.040	0.057	29.751	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.023	29.076	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	0.001	23.505	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.021	0.014	28.257	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.012	0.011	25.950	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.012	28.377	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.081	0.044	28.401	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.040	0.020	29.386	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.026	31.686	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	0.012	32.471	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.045	-0.020	32.359	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.025	0.015	27.386	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.943	0.983	31.314	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.013	27.343	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.049	29.317	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.011	27.560	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.828	0.883	23.641	-0.393	-0.393	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	-0.004	20.701	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.037	0.044	15.685	0.048	0.048	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.035	0.033	13.242	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.012	9.741	0.134	0.134	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	-0.006	9.355	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.015	12.327	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.018	15.139	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.963	16.700	-0.419	-0.419	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.028	20.007	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.967	1.003	23.598	-0.174	-0.174	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.012	25.597	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.901	-0.956	28.211	0.115	0.115	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.015	30.068	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	-0.003	27.318	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.030	23.874	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.024	0.002	27.082	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.960	26.939	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.026	0.008	22.036	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.061	-0.007	20.425	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.911	0.930	19.615	0.353	0.353	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.018	-0.032	16.111	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.923	0.959	13.484	0.620	0.620	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.004	0.010	10.659	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.004	8.284	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.799	0.859	1.722	-7.610	-11.349	14.907	-3.166	-8.002	0.011
106	A	106	ILE	0	-0.039	-0.021	4.283	-1.431	-0.853	0.002	-0.107	-0.474	0.000
107	A	107	GLN	0	0.066	0.017	2.261	-11.570	-8.425	6.803	-3.688	-6.259	-0.041
108	A	108	PRO	0	0.036	0.014	2.817	-0.711	0.816	0.600	-0.314	-1.814	0.005
109	A	109	GLY	0	0.031	-0.003	5.330	-0.402	-0.334	0.000	-0.002	-0.067	0.000
110	A	110	GLN	0	-0.038	-0.016	6.931	0.264	0.264	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.063	-0.066	8.916	0.160	0.160	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	-0.002	8.512	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.001	0.009	12.877	0.095	0.095	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.036	0.018	14.060	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.018	16.462	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.066	19.388	0.057	0.057	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.028	0.017	20.770	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.028	0.019	22.671	0.068	0.068	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.013	25.398	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.008	24.452	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.077	-0.032	25.516	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.016	-0.019	24.227	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.043	24.312	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	-0.001	23.939	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	20.068	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.008	16.188	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.031	0.040	15.909	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	-0.004	11.916	0.092	0.092	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.019	-0.001	10.742	-0.147	-0.147	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.031	3.982	0.784	1.012	0.000	-0.015	-0.213	0.000
131	A	131	ARG	1	0.740	0.838	7.430	-0.364	-0.364	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.008	6.966	0.345	0.345	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.019	6.490	0.026	0.026	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.033	2.173	-3.358	-2.125	10.636	-2.630	-9.240	-0.011
135	A	135	THR	0	-0.024	-0.025	5.893	0.800	0.800	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.003	8.959	-0.306	-0.306	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.963	11.149	-0.235	-0.235	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.023	14.882	-0.102	-0.102	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.059	-0.045	16.365	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.008	-0.013	14.654	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.046	19.827	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.024	21.865	0.079	0.079	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.024	0.016	22.813	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.028	0.008	19.789	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.019	0.020	16.841	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.007	16.551	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.037	17.462	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.019	14.087	0.124	0.124	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.026	12.180	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.034	12.326	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.007	11.234	0.065	0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.015	14.578	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.949	16.606	-0.577	-0.577	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.037	0.016	18.479	0.034	0.034	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.960	-0.990	22.165	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.888	-0.913	17.855	-0.394	-0.394	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.004	15.979	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.002	11.900	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.012	12.325	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.013	7.405	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.042	0.014	7.328	0.087	0.087	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.049	9.655	-0.175	-0.175	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.049	0.028	11.569	0.445	0.445	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.019	-0.001	11.676	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.025	0.004	12.398	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.924	13.900	0.688	0.688	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.010	11.231	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	-0.001	15.276	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.014	15.470	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.012	18.274	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	-0.014	13.146	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.016	13.059	0.086	0.086	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.017	9.229	0.179	0.179	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	-0.002	8.274	-0.558	-0.558	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.004	7.228	1.230	1.230	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.849	5.586	0.091	0.091	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.028	7.584	0.283	0.283	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.960	9.184	-0.226	-0.226	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.009	0.001	10.243	0.107	0.107	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	0.002	5.359	0.715	0.715	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.003	5.924	-0.380	-0.380	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.077	-0.033	2.454	-1.451	1.646	2.391	-1.625	-3.864	0.009
183	A	183	GLY	0	0.039	0.001	2.035	-11.475	-11.221	6.134	-2.064	-4.323	0.025
184	A	184	PRO	0	-0.056	-0.027	2.352	-3.531	-1.199	3.474	-0.695	-5.111	0.010
185	A	185	PHE	0	-0.035	-0.002	3.772	-1.772	-1.678	0.098	0.290	-0.481	0.002
186	A	186	VAL	0	0.032	0.009	6.873	0.653	0.653	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.694	-0.802	9.264	1.558	1.558	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.877	0.935	12.857	-1.275	-1.275	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.010	0.002	14.234	0.096	0.096	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.042	-0.036	12.880	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.006	-0.006	14.131	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.032	0.025	9.654	0.432	0.432	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	0.003	10.765	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.022	9.518	0.058	0.058	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.013	8.924	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.008	9.898	0.172	0.172	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.858	-0.914	11.174	0.139	0.139	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.050	-0.084	11.455	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.010	13.418	0.052	0.052	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.010	10.880	-0.096	-0.096	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.030	13.682	0.033	0.033	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.002	-0.006	12.607	0.045	0.045	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.010	-0.001	12.307	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.018	16.247	0.052	0.052	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.007	18.674	0.033	0.033	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.020	18.123	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.019	20.134	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.001	21.919	0.031	0.031	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.030	-0.047	22.392	0.012	0.012	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.017	23.359	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	0.003	25.334	0.024	0.024	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.013	27.966	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.021	25.988	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.042	27.870	0.024	0.024	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.005	31.160	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.830	-0.906	30.515	-0.127	-0.127	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.959	0.955	31.096	0.154	0.154	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.099	-0.058	30.991	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.016	28.272	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.024	0.030	29.973	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	0.012	30.700	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.906	0.944	34.056	0.136	0.136	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.009	31.943	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	-0.005	29.540	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.047	25.356	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	0.032	25.914	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.094	0.039	18.363	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.018	21.627	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.823	-0.867	23.242	-0.266	-0.266	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.010	19.252	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	0.011	18.004	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.055	-0.006	20.642	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.010	0.002	22.797	0.014	0.014	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	-0.004	18.543	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.008	17.933	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.968	19.014	0.201	0.201	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.033	21.075	0.033	0.033	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	-0.004	16.199	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.050	16.193	0.036	0.036	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.875	-0.883	10.320	-0.864	-0.864	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.013	12.847	0.052	0.052	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.017	13.932	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.006	12.250	0.029	0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.027	15.331	0.048	0.048	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.831	-0.904	12.004	-1.097	-1.097	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.014	-0.011	10.507	0.115	0.115	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.002	15.061	0.046	0.046	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.853	-0.911	17.111	-0.583	-0.583	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.028	-0.018	12.539	0.040	0.040	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.014	17.009	0.040	0.040	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.052	0.037	19.844	0.054	0.054	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.041	-0.023	20.708	0.045	0.045	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.013	20.637	0.035	0.035	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.010	24.021	0.035	0.035	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.015	25.904	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.051	-0.027	26.101	0.041	0.041	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.043	27.589	0.022	0.022	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.017	29.926	0.018	0.018	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	-0.001	27.809	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.029	27.329	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.023	20.840	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.028	-0.022	23.105	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.759	-0.845	25.443	-0.246	-0.246	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.023	24.368	0.025	0.025	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.031	22.179	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.020	24.301	0.011	0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.014	27.850	0.023	0.023	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.004	20.814	0.017	0.017	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.884	0.924	25.482	0.253	0.253	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.929	-0.977	26.557	-0.169	-0.169	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.012	26.801	0.016	0.016	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.013	22.115	0.017	0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.087	-0.041	26.436	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.061	-0.029	29.428	0.020	0.020	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.030	29.364	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.006	-0.003	26.501	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.029	-0.014	31.281	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.006	33.562	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.965	33.486	0.109	0.109	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.004	30.391	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.006	27.036	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.016	25.607	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.013	27.460	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.051	-0.051	24.091	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.007	27.116	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.020	21.752	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.015	21.931	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.797	-0.858	19.978	-0.107	-0.107	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.829	14.785	-0.266	-0.266	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.896	13.895	-0.051	-0.051	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.045	-0.016	15.431	0.018	0.018	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.041	0.031	11.904	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.002	14.264	0.069	0.069	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.010	13.204	0.054	0.054	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.756	-0.812	15.526	-0.502	-0.502	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.006	17.897	0.058	0.058	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.015	20.178	0.041	0.041	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.922	0.957	15.589	0.560	0.560	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.009	-0.013	21.673	0.060	0.060	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.084	-0.048	23.687	0.032	0.032	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.086	-0.029	24.420	0.019	0.019	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.014	25.813	0.014	0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.036	21.974	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.943	-0.963	24.250	-0.249	-0.249	0.000	0.000	0.000	0.000
305	A	508	HOH	0	-0.020	-0.046	18.762	0.007	0.007	0.000	0.000	0.000	0.000
306	A	523	HOH	0	-0.061	-0.064	23.955	0.001	0.001	0.000	0.000	0.000	0.000
307	A	526	HOH	0	-0.010	-0.030	21.456	0.007	0.007	0.000	0.000	0.000	0.000
308	A	539	HOH	0	-0.010	-0.049	33.296	0.006	0.006	0.000	0.000	0.000	0.000
309	A	552	HOH	0	0.022	0.030	25.102	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	562	HOH	0	-0.055	-0.055	28.114	0.000	0.000	0.000	0.000	0.000	0.000
311	A	565	HOH	0	-0.031	-0.043	13.598	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	569	HOH	0	-0.072	-0.058	21.699	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	570	HOH	0	-0.010	-0.003	24.199	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	581	HOH	0	-0.013	-0.006	31.249	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	591	HOH	0	-0.041	-0.041	30.077	0.005	0.005	0.000	0.000	0.000	0.000
316	A	601	HOH	0	-0.058	-0.038	10.954	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	604	HOH	0	-0.012	-0.023	11.796	0.052	0.052	0.000	0.000	0.000	0.000
318	A	605	HOH	0	-0.012	-0.015	31.522	0.007	0.007	0.000	0.000	0.000	0.000
319	A	607	HOH	0	0.001	0.001	24.487	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	608	HOH	0	0.011	0.015	8.072	0.178	0.178	0.000	0.000	0.000	0.000
321	A	611	HOH	0	-0.032	-0.039	14.347	-0.094	-0.094	0.000	0.000	0.000	0.000
322	A	612	HOH	0	-0.021	-0.030	16.375	0.023	0.023	0.000	0.000	0.000	0.000
323	A	617	HOH	0	-0.036	-0.027	6.843	-0.219	-0.219	0.000	0.000	0.000	0.000
324	A	622	HOH	0	-0.003	0.000	19.782	0.016	0.016	0.000	0.000	0.000	0.000
325	A	625	HOH	0	-0.004	-0.020	18.034	0.002	0.002	0.000	0.000	0.000	0.000
326	A	640	HOH	0	-0.006	-0.005	29.189	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	641	HOH	0	-0.028	-0.021	28.203	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	644	HOH	0	-0.006	-0.016	18.451	0.007	0.007	0.000	0.000	0.000	0.000
329	A	650	HOH	0	-0.012	-0.013	6.301	-0.557	-0.557	0.000	0.000	0.000	0.000
330	A	653	HOH	0	-0.044	-0.028	21.464	0.017	0.017	0.000	0.000	0.000	0.000
331	A	660	HOH	0	0.011	0.009	28.910	0.001	0.001	0.000	0.000	0.000	0.000
332	A	661	HOH	0	-0.017	-0.016	13.852	0.060	0.060	0.000	0.000	0.000	0.000
333	A	662	HOH	0	-0.007	-0.014	20.836	0.020	0.020	0.000	0.000	0.000	0.000
334	A	669	HOH	0	0.003	0.000	19.616	0.011	0.011	0.000	0.000	0.000	0.000
335	A	674	HOH	0	0.007	-0.002	6.382	-0.114	-0.114	0.000	0.000	0.000	0.000
336	A	678	HOH	0	0.014	-0.005	9.530	0.157	0.157	0.000	0.000	0.000	0.000
337	A	686	HOH	0	0.025	0.019	23.594	0.001	0.001	0.000	0.000	0.000	0.000
338	A	688	HOH	0	0.038	0.025	32.471	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	693	HOH	0	-0.043	-0.022	28.706	0.001	0.001	0.000	0.000	0.000	0.000
340	A	695	HOH	0	0.015	0.014	6.688	0.032	0.032	0.000	0.000	0.000	0.000
341	A	700	HOH	0	-0.036	-0.021	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	713	HOH	0	0.023	0.017	13.164	0.016	0.016	0.000	0.000	0.000	0.000
343	A	718	HOH	0	0.019	0.010	24.998	0.001	0.001	0.000	0.000	0.000	0.000
344	A	731	HOH	0	0.009	0.008	26.253	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	763	HOH	0	0.046	0.030	23.343	0.005	0.005	0.000	0.000	0.000	0.000
346	A	785	HOH	0	-0.017	-0.006	26.857	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	872	HOH	0	0.012	-0.004	24.027	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #348(A:404:LWA )