FMO DATABASE

FMODB ID: 1JL9Z

Calculation Name: 5REG-A-Xray108

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: 2020-04-16

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	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for 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	-4526076.282958
FMO2-HF: Nuclear repulsion	4400874.243667
FMO2-HF: Total energy	-125202.039291
FMO2-MP2: Total energy	-125554.609175

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.
-49.203	-37.193	36.270	-11.335	-36.946	-0.033

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.
-49.203	-37.193	36.27	-11.335	-36.946	0.033

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 : 0.033 / q_NPA : 0.033

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	0.002	0.000	31.662	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.069	-0.027	30.763	0.018	0.018	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.005	21.529	-0.017	-0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.961	25.594	0.095	0.095	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.955	18.390	0.126	0.126	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.006	21.345	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.016	19.690	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	-0.011	15.802	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.005	20.892	0.054	0.054	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.022	22.103	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.032	23.154	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.926	22.427	0.126	0.126	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.036	18.686	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.779	-0.864	21.625	0.176	0.176	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.035	-0.004	24.735	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.066	-0.029	21.440	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.035	19.788	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.027	-0.017	23.590	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.009	24.440	0.051	0.051	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.020	23.078	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.025	25.567	0.040	0.040	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	-0.003	25.226	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	-0.004	27.143	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.008	28.471	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.050	-0.003	22.883	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	-0.010	26.314	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.037	19.561	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.026	20.601	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	-0.001	20.417	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.009	16.393	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.012	20.035	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.010	17.714	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.746	-0.856	21.899	0.155	0.155	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.866	-0.902	24.654	0.261	0.261	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	0.010	20.295	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.010	21.858	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.036	-0.019	16.068	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.002	18.192	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.036	15.619	0.078	0.078	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.842	0.902	11.866	-2.506	-2.506	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.048	15.390	-0.236	-0.236	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.012	18.175	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.074	-0.049	20.187	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.029	18.708	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	-0.009	22.239	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.032	-0.017	22.872	0.067	0.067	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.951	-0.970	22.628	0.727	0.727	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.782	-0.876	21.413	0.921	0.921	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.005	0.011	16.105	0.099	0.099	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.031	17.438	0.183	0.183	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.078	-0.052	17.145	0.208	0.208	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.037	15.712	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.006	-0.008	16.674	0.226	0.226	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.033	14.399	-0.237	-0.237	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.770	-0.863	17.568	1.066	1.066	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.842	-0.915	20.043	0.779	0.779	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.082	-0.053	20.289	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.011	0.001	20.319	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.024	23.137	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.935	24.869	-0.767	-0.767	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.957	24.802	-0.755	-0.755	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	0.007	27.620	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.024	28.817	0.054	0.054	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.061	0.044	29.820	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.024	29.047	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.009	23.383	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.020	0.009	28.205	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.006	0.019	26.526	0.034	0.034	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.009	28.865	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.040	28.911	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.036	0.018	29.912	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.013	32.231	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.004	33.247	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.027	-0.021	32.606	0.041	0.041	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.022	0.014	27.899	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.963	31.776	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.019	27.675	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.066	-0.045	29.678	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.005	27.792	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.822	0.898	23.681	-0.598	-0.598	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.001	0.012	20.888	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.002	0.014	15.809	0.065	0.065	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.004	0.023	13.182	-0.168	-0.168	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.034	-0.015	9.885	0.117	0.117	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.023	0.000	9.190	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.014	12.287	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.026	15.064	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.910	0.962	16.610	-0.707	-0.707	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.030	20.346	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.925	23.963	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.010	25.961	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.866	-0.934	28.620	0.225	0.225	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.016	30.514	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.032	-0.002	27.774	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.014	24.399	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.024	-0.001	27.586	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.840	0.915	27.374	-0.186	-0.186	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.020	22.574	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.063	-0.013	20.960	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.917	0.899	21.208	0.290	0.290	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.059	16.395	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.858	0.871	14.056	0.501	0.501	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.006	11.105	0.081	0.081	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.001	8.879	-0.180	-0.180	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.801	0.877	1.928	-13.733	-16.235	11.892	-2.963	-6.426	0.025
106	A	106	ILE	0	-0.039	-0.016	4.927	-1.576	-1.255	0.000	-0.030	-0.291	0.000
107	A	107	GLN	0	0.054	0.012	2.268	-10.559	-7.472	3.766	-2.403	-4.450	-0.025
108	A	108	PRO	0	0.032	0.015	2.764	0.438	1.787	0.316	-0.144	-1.521	0.002
109	A	109	GLY	0	0.032	-0.002	5.271	-0.423	-0.343	0.000	-0.002	-0.079	0.000
110	A	110	GLN	0	-0.052	-0.011	7.074	0.486	0.486	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.038	8.944	0.237	0.237	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.007	0.005	8.927	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.023	13.411	0.081	0.081	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.009	14.668	0.049	0.049	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.010	17.022	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.053	19.947	0.085	0.085	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.000	21.292	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.023	22.854	0.094	0.094	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.010	25.567	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.018	24.983	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.076	-0.027	26.047	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.023	24.824	0.030	0.030	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.090	-0.043	24.617	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.003	24.479	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.011	20.582	0.041	0.041	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.008	16.633	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.019	16.188	0.101	0.101	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.048	-0.008	13.467	0.107	0.107	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.012	10.948	-0.159	-0.159	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.030	4.357	0.845	1.018	0.000	-0.008	-0.164	0.000
131	A	131	ARG	1	0.734	0.822	7.665	-0.545	-0.545	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.017	0.001	6.786	0.117	0.117	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.007	6.583	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.029	2.434	-4.716	-0.549	5.815	-2.191	-7.791	-0.013
135	A	135	THR	0	-0.021	-0.011	6.051	1.188	1.188	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.006	9.060	-0.466	-0.466	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.939	11.326	-0.292	-0.292	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.002	0.005	15.031	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.026	16.657	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.020	14.972	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.048	20.037	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.060	0.024	22.020	0.118	0.118	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.018	0.015	22.920	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.027	0.009	19.998	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.017	0.008	17.236	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.012	16.662	-0.118	-0.118	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.016	17.672	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.022	14.642	0.189	0.189	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.030	12.742	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.035	12.912	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.018	11.844	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.019	15.025	0.058	0.058	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.927	-0.947	17.083	-0.628	-0.628	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.027	18.984	0.039	0.039	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.884	-0.950	22.724	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.812	-0.807	18.683	-0.291	-0.291	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.006	0.005	16.565	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.006	12.536	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.062	0.015	12.885	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.026	8.072	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.023	7.904	0.401	0.401	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.044	10.214	-0.328	-0.328	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.040	0.013	11.693	0.594	0.594	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	0.003	11.663	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.011	0.002	12.278	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.905	14.016	1.038	1.038	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.019	-0.007	11.524	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	-0.002	15.518	-0.191	-0.191	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.018	15.954	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.015	18.665	-0.104	-0.104	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.048	-0.010	13.562	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.029	13.246	0.140	0.140	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.019	9.280	0.198	0.198	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.003	8.396	-0.673	-0.673	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	0.000	7.305	1.389	1.389	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.718	-0.841	6.062	1.741	1.741	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.018	8.052	0.166	0.166	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.933	-0.951	9.421	0.222	0.222	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	0.002	10.575	0.042	0.042	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.016	5.661	0.412	0.412	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.009	5.603	-0.154	-0.154	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.017	2.577	-0.740	2.605	1.345	-1.474	-3.216	0.009
183	A	183	GLY	0	0.044	0.000	1.982	-12.744	-13.129	8.800	-3.048	-5.367	0.028
184	A	184	PRO	0	-0.052	-0.023	2.536	-4.920	-2.172	4.245	0.111	-7.105	0.005
185	A	185	PHE	0	-0.038	-0.004	3.455	-2.061	-2.434	0.091	0.817	-0.536	0.002
186	A	186	VAL	0	0.020	0.015	6.458	0.653	0.653	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.696	-0.775	8.923	2.247	2.247	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.941	12.471	-1.992	-1.992	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	0.000	13.741	0.155	0.155	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.001	-0.017	12.207	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.009	14.426	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.008	0.010	9.420	0.804	0.804	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.011	11.166	-0.138	-0.138	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.022	10.054	0.291	0.291	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.013	9.178	-0.273	-0.273	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.009	10.102	0.149	0.149	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.884	11.087	0.153	0.153	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.046	11.443	0.055	0.055	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.014	13.139	0.051	0.051	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.004	10.645	-0.181	-0.181	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.032	13.435	0.103	0.103	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	-0.001	12.049	0.102	0.102	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	-0.012	12.381	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.025	15.981	0.106	0.106	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.004	18.111	0.065	0.065	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.020	17.984	0.056	0.056	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.015	20.000	0.048	0.048	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	0.000	21.782	0.052	0.052	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.020	-0.043	21.930	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.014	23.259	0.032	0.032	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.004	25.279	0.039	0.039	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.027	-0.011	27.851	0.030	0.030	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.018	25.900	0.023	0.023	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.030	27.888	0.040	0.040	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.007	0.001	31.134	0.022	0.022	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.850	-0.928	30.570	-0.176	-0.176	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.957	0.965	30.945	0.228	0.228	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.018	30.989	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.021	27.809	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.028	29.394	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.012	-0.002	30.315	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.952	33.466	0.210	0.210	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.011	31.408	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.008	29.019	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.049	24.776	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.011	25.300	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.039	17.647	0.016	0.016	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	0.001	20.955	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.820	-0.873	22.579	-0.442	-0.442	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.017	18.683	0.013	0.013	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.005	17.304	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.049	-0.005	20.092	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	0.000	22.620	0.028	0.028	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	-0.001	17.866	0.029	0.029	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.005	17.456	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.968	18.835	0.329	0.329	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.029	20.950	0.063	0.063	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.011	16.094	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.030	16.168	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.898	9.642	-1.701	-1.701	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.002	12.209	0.105	0.105	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.004	13.226	-0.147	-0.147	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.000	11.680	0.057	0.057	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.026	14.811	0.086	0.086	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.918	12.338	-1.747	-1.747	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.000	9.816	0.284	0.284	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.010	0.004	14.663	0.093	0.093	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.863	-0.918	17.063	-0.892	-0.892	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.030	-0.019	12.441	0.078	0.078	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.017	-0.007	16.812	0.081	0.081	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.042	0.034	19.545	0.088	0.088	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.019	20.711	0.069	0.069	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.014	20.464	0.053	0.053	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.027	23.732	0.051	0.051	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.015	25.589	0.042	0.042	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.025	26.401	0.049	0.049	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.045	27.336	0.032	0.032	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.015	29.666	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	0.001	27.582	0.015	0.015	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.058	26.926	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.020	20.323	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.009	22.589	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.745	-0.826	24.901	-0.396	-0.396	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.023	23.788	0.039	0.039	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.036	21.643	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.021	23.674	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.019	-0.015	27.177	0.038	0.038	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	-0.004	20.175	0.028	0.028	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.932	24.846	0.423	0.423	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.935	25.865	-0.275	-0.275	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.015	0.003	26.364	0.029	0.029	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.014	21.641	0.029	0.029	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.103	-0.051	26.083	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.053	29.195	0.038	0.038	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.044	0.041	29.141	0.026	0.026	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.008	26.306	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.059	-0.033	31.139	0.017	0.017	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.010	33.435	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.852	0.955	33.367	0.160	0.160	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.012	30.392	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.015	26.952	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.003	25.679	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	0.000	27.620	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.027	24.087	0.032	0.032	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.001	27.186	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.010	21.582	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.022	21.830	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.775	-0.854	20.020	-0.151	-0.151	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.812	14.724	-0.482	-0.482	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.766	-0.864	13.819	-0.110	-0.110	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.011	15.605	0.060	0.060	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.041	0.029	11.933	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	-0.006	14.277	0.111	0.111	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.011	12.805	0.088	0.088	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.717	-0.787	15.648	-0.582	-0.582	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.004	18.036	0.086	0.086	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.025	20.321	0.059	0.059	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.906	0.970	15.841	0.638	0.638	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.025	21.901	0.070	0.070	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.091	-0.049	23.864	0.040	0.040	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.089	-0.059	24.553	0.021	0.021	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.006	26.033	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.041	22.483	0.013	0.013	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.934	-0.958	24.686	-0.246	-0.246	0.000	0.000	0.000	0.000
305	A	508	HOH	0	-0.011	-0.035	19.275	0.021	0.021	0.000	0.000	0.000	0.000
306	A	523	HOH	0	-0.060	-0.058	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	526	HOH	0	0.000	-0.011	21.077	0.015	0.015	0.000	0.000	0.000	0.000
308	A	539	HOH	0	-0.006	-0.026	33.099	0.009	0.009	0.000	0.000	0.000	0.000
309	A	552	HOH	0	0.000	-0.005	25.534	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	562	HOH	0	-0.042	-0.032	27.654	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	565	HOH	0	-0.014	-0.026	14.020	-0.064	-0.064	0.000	0.000	0.000	0.000
312	A	569	HOH	0	-0.051	-0.045	21.273	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	570	HOH	0	-0.017	-0.014	24.319	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	581	HOH	0	-0.030	-0.037	30.791	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	591	HOH	0	-0.030	-0.031	29.696	0.006	0.006	0.000	0.000	0.000	0.000
316	A	601	HOH	0	-0.051	-0.044	10.696	-0.135	-0.135	0.000	0.000	0.000	0.000
317	A	604	HOH	0	-0.034	-0.045	11.949	0.087	0.087	0.000	0.000	0.000	0.000
318	A	605	HOH	0	0.005	-0.005	31.913	0.011	0.011	0.000	0.000	0.000	0.000
319	A	607	HOH	0	-0.003	-0.010	24.715	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	608	HOH	0	-0.026	-0.037	8.489	0.180	0.180	0.000	0.000	0.000	0.000
321	A	611	HOH	0	-0.042	-0.046	14.091	-0.135	-0.135	0.000	0.000	0.000	0.000
322	A	612	HOH	0	-0.028	-0.041	16.467	0.037	0.037	0.000	0.000	0.000	0.000
323	A	617	HOH	0	-0.026	-0.024	7.706	-0.219	-0.219	0.000	0.000	0.000	0.000
324	A	622	HOH	0	-0.016	-0.011	20.618	0.024	0.024	0.000	0.000	0.000	0.000
325	A	625	HOH	0	-0.027	-0.055	18.232	0.006	0.006	0.000	0.000	0.000	0.000
326	A	640	HOH	0	-0.023	-0.017	28.782	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	641	HOH	0	-0.009	-0.007	28.695	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	644	HOH	0	-0.003	-0.009	18.678	0.001	0.001	0.000	0.000	0.000	0.000
329	A	650	HOH	0	-0.019	-0.028	6.332	-0.594	-0.594	0.000	0.000	0.000	0.000
330	A	653	HOH	0	-0.022	-0.021	21.242	0.021	0.021	0.000	0.000	0.000	0.000
331	A	660	HOH	0	-0.016	-0.014	29.396	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	661	HOH	0	-0.029	-0.035	14.957	0.100	0.100	0.000	0.000	0.000	0.000
333	A	662	HOH	0	0.004	0.002	20.760	0.030	0.030	0.000	0.000	0.000	0.000
334	A	669	HOH	0	-0.013	-0.012	20.047	0.009	0.009	0.000	0.000	0.000	0.000
335	A	674	HOH	0	0.004	-0.008	6.380	-0.184	-0.184	0.000	0.000	0.000	0.000
336	A	678	HOH	0	-0.004	-0.047	9.425	0.218	0.218	0.000	0.000	0.000	0.000
337	A	686	HOH	0	0.002	-0.007	22.715	0.009	0.009	0.000	0.000	0.000	0.000
338	A	688	HOH	0	-0.001	-0.003	31.381	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	693	HOH	0	-0.060	-0.045	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	695	HOH	0	0.002	-0.005	6.425	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	700	HOH	0	-0.033	-0.028	36.371	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	713	HOH	0	0.015	0.003	12.750	0.034	0.034	0.000	0.000	0.000	0.000
343	A	718	HOH	0	0.011	-0.003	24.702	0.003	0.003	0.000	0.000	0.000	0.000
344	A	731	HOH	0	-0.004	-0.004	26.053	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	763	HOH	0	0.017	0.005	22.643	0.013	0.013	0.000	0.000	0.000	0.000
346	A	785	HOH	0	0.014	0.012	27.618	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	872	HOH	0	0.013	0.011	23.601	0.015	0.015	0.000	0.000	0.000	0.000

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