FMO DATABASE

FMODB ID: V23L1

Calculation Name: 7L0D-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-(4-tert-butylphenyl)furan-2-carboxamide

ligand 3-letter code: 0EN

PDB ID: 7L0D

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	343
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4537568.978341
FMO2-HF: Nuclear repulsion	4411750.955528
FMO2-HF: Total energy	-125818.022813
FMO2-MP2: Total energy	-126172.402514

3D Structure

Snapshot

Ligand structure

0EN

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.
-132.262	-91.323	70.058	-30.755	-80.248	-0.017

Interactive mode: IFIE and PIEDA for fragment #343(A:401:0EN )

Summations of interaction energy for fragment #343(A:401:0EN )

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.
-132.262	-91.323	70.058	-30.755	-80.248	0.017

Interaction energy analysis for fragmet #343(A:401:0EN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.014

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	0.023	0.011	33.968	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.010	30.596	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.006	24.925	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.918	0.962	22.376	-0.432	-0.432	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.948	17.283	-0.602	-0.602	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.007	0.022	19.820	0.026	0.026	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.012	17.410	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.026	-0.011	19.427	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.003	20.025	0.068	0.068	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.004	-0.026	17.934	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.027	19.790	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.935	22.271	-0.634	-0.634	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.019	16.319	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.844	-0.904	17.524	1.125	1.125	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.020	17.695	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.017	-0.007	17.572	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.018	11.778	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	0.018	12.017	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.007	-0.006	8.309	0.451	0.451	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.018	7.766	-0.169	-0.169	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.025	6.580	-0.316	-0.316	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.001	7.527	0.320	0.320	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.013	7.840	-0.320	-0.320	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.002	-0.015	7.877	0.195	0.195	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	0.009	2.583	-0.548	-0.223	1.234	-0.408	-1.151	0.002
26	A	26	THR	0	0.019	-0.010	3.962	-0.268	0.083	0.000	-0.050	-0.301	0.000
27	A	27	LEU	0	-0.053	-0.029	2.252	-6.165	-3.361	2.563	-2.040	-3.328	-0.010
28	A	28	ASN	0	-0.034	-0.013	4.015	-1.366	-1.144	0.003	-0.061	-0.164	0.000
29	A	29	GLY	0	0.008	0.002	7.485	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.003	10.389	0.065	0.065	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.016	13.919	-0.144	-0.144	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.003	16.788	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.772	-0.877	20.105	0.489	0.489	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.897	21.631	0.344	0.344	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	0.000	17.455	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.008	12.532	0.084	0.084	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.003	0.000	13.567	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.035	0.010	8.216	0.176	0.176	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.019	5.841	-0.301	-0.301	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.855	0.909	6.426	-0.437	-0.437	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.028	-0.007	2.263	-8.582	-3.275	6.775	-2.875	-9.207	0.007
42	A	42	VAL	0	0.012	0.013	3.632	-2.071	-1.334	0.011	-0.243	-0.505	-0.001
43	A	43	ILE	0	-0.043	-0.031	4.654	-0.141	-0.035	-0.001	-0.004	-0.101	0.000
44	A	44	CYS	0	-0.086	-0.026	3.086	-0.255	0.377	0.067	-0.092	-0.608	0.000
45	A	45	THR	0	0.009	-0.010	5.556	-0.309	-0.309	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.021	5.036	-0.493	-0.493	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.873	-0.946	6.028	-2.207	-2.207	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.860	-0.908	6.290	-1.405	-1.405	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.049	-0.012	2.426	-3.477	-3.531	6.839	-1.394	-5.391	-0.007
50	A	50	LEU	0	0.037	0.032	3.494	-0.671	0.040	0.028	-0.282	-0.456	-0.002
51	A	51	ASN	0	-0.054	-0.043	6.202	0.276	0.276	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.042	3.971	-0.051	0.130	0.000	-0.022	-0.160	0.000
53	A	53	ASN	0	0.025	0.010	6.955	0.198	0.198	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.031	3.308	-0.457	0.025	0.011	-0.105	-0.388	0.000
55	A	55	GLU	-1	-0.895	-0.939	9.706	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.802	-0.887	13.115	-0.428	-0.428	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.017	-0.021	7.424	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.026	11.547	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.004	0.009	13.042	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.767	0.879	14.280	0.537	0.537	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.878	0.967	10.678	0.907	0.907	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	-0.003	15.486	0.077	0.077	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.009	-0.005	16.101	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.021	0.004	16.513	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.014	-0.001	13.595	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.003	0.005	10.156	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	-0.009	11.591	0.111	0.111	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.000	0.005	11.128	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.029	12.638	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.028	13.712	0.151	0.151	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.015	15.931	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.011	16.240	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.001	18.503	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.005	0.011	14.459	0.084	0.084	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.025	16.759	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.849	0.913	17.994	-0.194	-0.194	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.014	15.370	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.035	-0.028	18.819	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.009	0.000	19.601	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.849	0.938	15.107	0.145	0.145	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.007	16.482	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.005	11.362	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.043	0.043	13.706	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.013	-0.004	12.848	0.033	0.033	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.005	7.282	-0.165	-0.165	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.012	0.003	7.930	0.125	0.125	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.011	10.147	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.956	12.288	-0.276	-0.276	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.014	11.655	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.855	0.922	15.845	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.009	17.562	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.768	-0.853	20.405	0.227	0.227	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.004	21.964	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.045	-0.004	22.281	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.025	19.684	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.015	22.464	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.851	0.922	20.985	-0.716	-0.716	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.012	-0.007	22.716	0.072	0.072	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.005	22.552	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.880	0.926	25.223	-0.466	-0.466	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.034	-0.032	22.419	0.069	0.069	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.971	0.989	23.423	-0.622	-0.622	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.009	-0.002	19.193	0.106	0.106	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.007	20.750	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.894	14.900	-0.838	-0.838	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.013	16.455	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.007	-0.014	20.188	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	-0.002	19.073	0.064	0.064	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.003	19.102	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.002	0.007	20.286	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.026	17.586	0.088	0.088	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.007	11.859	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	0.009	15.443	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.011	8.922	0.122	0.122	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.015	0.016	12.361	-0.213	-0.213	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.046	8.272	0.398	0.398	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.002	9.158	-0.916	-0.916	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	-0.003	6.133	1.410	1.410	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	0.000	7.257	-0.477	-0.477	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.012	8.711	-0.393	-0.393	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.052	-0.010	10.796	-0.332	-0.332	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.026	12.582	0.368	0.368	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.034	11.059	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.005	12.853	-0.272	-0.272	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.012	12.696	0.290	0.290	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.014	-0.004	7.169	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	-0.003	14.061	0.210	0.210	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	-0.003	11.197	0.100	0.100	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.025	13.874	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.041	0.012	13.605	0.161	0.161	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.817	13.683	-0.897	-0.897	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.044	0.025	16.298	0.064	0.064	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	-0.011	14.459	0.121	0.121	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.029	-0.038	14.870	0.032	0.032	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.033	-0.014	10.670	0.197	0.197	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.011	8.340	-0.217	-0.217	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.873	0.929	8.787	-0.398	-0.398	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.019	6.882	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.005	0.003	6.273	-0.705	-0.705	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	0.001	2.292	-0.325	0.660	1.686	-0.941	-1.729	0.006
141	A	141	LEU	0	0.086	0.053	2.516	-8.609	-6.591	2.257	-1.440	-2.835	-0.015
142	A	142	ASN	0	0.052	0.011	2.248	-2.666	2.538	5.561	-3.679	-7.086	0.005
143	A	143	GLY	0	0.032	0.020	2.133	-13.304	-13.038	3.803	0.184	-4.253	0.032
144	A	144	SER	0	-0.037	-0.019	3.194	-5.542	-3.891	0.230	-0.238	-1.642	0.004
145	A	145	CYS	0	-0.048	-0.013	2.723	-5.058	-3.502	6.845	-1.909	-6.493	0.010
146	A	146	GLY	0	0.050	0.010	5.069	-2.112	-1.966	-0.001	-0.016	-0.130	0.000
147	A	147	SER	0	-0.051	-0.020	7.749	-1.272	-1.272	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.011	9.682	0.233	0.233	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.024	12.220	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.037	13.683	-0.161	-0.161	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.040	0.008	17.435	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.021	20.704	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.915	-0.946	23.767	0.501	0.501	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.036	0.019	27.359	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.794	-0.896	28.569	0.506	0.506	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.048	-0.017	26.001	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.017	-0.012	20.585	0.024	0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	0.004	22.132	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.008	16.868	0.091	0.091	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.005	0.011	16.006	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.014	7.183	-0.453	-0.453	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.056	0.036	9.276	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.004	-0.002	1.930	-16.936	-20.684	11.631	-3.590	-4.293	0.038
164	A	164	HIS	1	0.769	0.873	4.247	-3.616	-3.176	0.000	-0.085	-0.355	0.000
165	A	165	MET	0	0.041	0.025	2.310	-11.714	-5.964	5.132	-2.963	-7.919	-0.012
166	A	166	GLU	-1	-0.816	-0.890	2.133	-21.580	-15.321	7.458	-4.195	-9.522	0.003
167	A	167	LEU	0	-0.038	-0.024	2.479	-4.931	-3.288	1.524	-1.067	-2.100	-0.015
168	A	168	PRO	0	0.027	0.007	4.444	-1.009	-0.799	-0.001	-0.008	-0.203	0.000
169	A	169	THR	0	-0.042	-0.029	5.321	-0.187	-0.183	-0.001	-0.003	0.000	0.000
170	A	170	GLY	0	0.026	0.024	6.690	-0.141	-0.141	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.005	6.858	0.145	0.145	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.013	-0.010	3.246	0.976	2.127	0.077	-0.319	-0.910	0.000
173	A	173	ALA	0	0.035	0.009	6.443	-1.454	-1.454	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.001	6.886	1.583	1.583	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.048	-0.014	8.686	-0.535	-0.535	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.846	11.225	1.239	1.239	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	-0.008	13.405	0.050	0.050	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.910	-0.924	15.576	0.499	0.499	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.005	11.615	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.027	11.504	-0.150	-0.150	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.010	5.082	0.162	0.162	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.021	11.330	-0.312	-0.312	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.055	0.019	12.335	0.169	0.169	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.066	-0.028	12.969	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.006	0.002	7.833	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.009	6.973	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.743	-0.815	2.755	-0.756	0.037	0.494	-0.202	-1.086	0.003
188	A	188	ARG	1	0.878	0.922	2.632	-1.669	-0.531	1.397	-0.658	-1.877	-0.010
189	A	189	GLN	0	0.007	0.014	2.286	-0.696	0.721	3.759	-0.842	-4.335	-0.006
190	A	190	THR	0	-0.002	-0.015	3.667	-0.277	-0.161	0.035	0.088	-0.240	0.000
191	A	191	ALA	0	0.004	0.006	6.327	0.040	0.040	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	0.002	5.619	0.354	0.354	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	0.002	8.615	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.014	11.162	0.088	0.088	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.006	13.234	-0.125	-0.125	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.028	0.001	16.376	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.800	-0.874	16.453	0.659	0.659	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.020	-0.030	18.514	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.007	20.553	0.057	0.057	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	0.003	18.998	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.033	-0.025	23.356	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.011	26.357	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.000	-0.014	21.444	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.025	24.752	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.018	-0.009	26.520	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.019	27.308	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.009	0.006	25.469	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.005	27.700	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.039	31.032	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.040	0.023	28.911	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.002	30.628	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.056	-0.024	32.011	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.013	33.398	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.031	31.597	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.013	34.483	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.851	-0.919	32.468	0.196	0.196	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.964	0.958	35.405	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.015	32.802	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	0.001	33.519	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.009	0.020	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	0.020	39.216	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.850	0.893	41.522	-0.121	-0.121	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	0.000	42.205	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.037	-0.014	42.070	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.036	38.421	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.043	0.025	41.575	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.037	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.005	37.339	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.812	-0.874	38.361	0.117	0.117	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.022	0.000	31.697	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.000	33.431	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	-0.006	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.008	33.767	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.031	0.016	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.004	-0.006	29.537	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.882	0.962	29.831	-0.095	-0.095	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.013	28.403	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	-0.002	23.084	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	-0.013	24.739	0.043	0.043	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.890	-0.898	24.047	0.377	0.377	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.011	0.009	26.830	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.038	-0.011	30.007	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.011	-0.046	31.406	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.025	33.874	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.783	-0.866	32.505	0.289	0.289	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	0.005	28.668	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.011	32.211	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.914	35.517	0.239	0.239	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.081	-0.044	29.562	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.042	-0.024	30.390	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.025	33.690	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.017	34.877	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.016	30.818	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.021	35.555	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.016	38.293	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.017	35.747	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.035	-0.042	36.536	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.014	39.635	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.060	-0.013	38.557	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.051	39.475	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.018	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.006	37.221	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.753	-0.836	39.390	0.148	0.148	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.012	34.147	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.021	34.760	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.028	0.022	35.817	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.023	-0.016	36.313	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	0.000	29.466	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.847	0.921	33.107	-0.123	-0.123	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.862	-0.943	35.259	0.097	0.097	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.016	0.001	31.576	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.015	28.604	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.089	-0.040	32.010	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.061	-0.027	35.106	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.048	0.047	31.702	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.013	28.423	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.083	-0.044	32.737	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.009	31.962	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.960	32.836	-0.108	-0.108	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.011	-0.016	28.974	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	0.006	29.049	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	-0.001	27.562	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.003	26.862	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.027	22.998	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.006	25.074	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.009	21.241	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.023	0.008	24.798	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.818	20.447	0.458	0.458	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.825	19.710	0.533	0.533	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.800	-0.886	15.320	1.016	1.016	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	-0.012	19.634	0.061	0.061	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.011	0.006	22.054	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.009	24.508	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.013	26.362	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.754	-0.846	22.297	0.718	0.718	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	0.004	25.480	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.021	28.066	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.920	0.974	21.660	-0.724	-0.724	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.023	-0.027	24.386	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.048	-0.029	28.526	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.058	-0.027	31.780	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	-0.006	31.495	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.051	-0.024	29.686	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	0.002	29.233	0.023	0.023	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.942	-0.976	25.992	0.540	0.540	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.031	-0.023	20.732	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	504	HOH	0	-0.014	-0.013	20.239	0.013	0.013	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.004	-0.020	12.226	0.048	0.048	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.039	-0.031	7.372	-0.206	-0.206	0.000	0.000	0.000	0.000
310	A	511	HOH	0	-0.059	-0.045	18.921	0.020	0.020	0.000	0.000	0.000	0.000
311	A	513	HOH	0	-0.037	-0.036	13.053	0.059	0.059	0.000	0.000	0.000	0.000
312	A	515	HOH	0	0.005	0.006	6.960	0.111	0.111	0.000	0.000	0.000	0.000
313	A	516	HOH	0	0.000	-0.008	20.124	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	517	HOH	0	-0.021	-0.023	14.488	-0.076	-0.076	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.023	-0.027	34.289	0.003	0.003	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.003	-0.008	10.874	0.023	0.023	0.000	0.000	0.000	0.000
317	A	521	HOH	0	-0.017	-0.022	20.156	0.013	0.013	0.000	0.000	0.000	0.000
318	A	522	HOH	0	-0.025	-0.029	43.566	0.004	0.004	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.003	-0.014	2.749	-3.767	-1.713	0.641	-1.276	-1.418	-0.015
320	A	525	HOH	0	-0.022	-0.041	23.690	0.021	0.021	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.049	-0.037	43.145	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	527	HOH	0	0.008	0.003	37.385	0.003	0.003	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.004	-0.040	6.657	0.009	0.009	0.000	0.000	0.000	0.000
324	A	531	HOH	0	-0.028	-0.042	22.240	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	532	HOH	0	-0.026	-0.027	8.918	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	534	HOH	0	-0.033	-0.032	22.474	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	537	HOH	0	0.003	0.002	7.226	0.195	0.195	0.000	0.000	0.000	0.000
328	A	538	HOH	0	0.021	0.011	41.439	0.000	0.000	0.000	0.000	0.000	0.000
329	A	541	HOH	0	-0.005	-0.002	21.599	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	542	HOH	0	0.001	0.002	16.016	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	543	HOH	0	-0.002	0.004	30.794	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	544	HOH	0	-0.034	-0.028	19.952	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	548	HOH	0	-0.004	-0.028	19.093	0.025	0.025	0.000	0.000	0.000	0.000
334	A	549	HOH	0	-0.025	-0.037	3.836	0.118	0.200	0.001	-0.020	-0.062	0.000
335	A	550	HOH	0	-0.037	-0.031	21.262	0.002	0.002	0.000	0.000	0.000	0.000
336	A	559	HOH	0	0.026	0.015	17.434	0.021	0.021	0.000	0.000	0.000	0.000
337	A	567	HOH	0	-0.026	-0.019	26.125	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	568	HOH	0	0.022	0.015	18.416	-0.033	-0.033	0.000	0.000	0.000	0.000
339	A	569	HOH	0	-0.018	-0.017	21.122	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	586	HOH	0	-0.026	-0.018	25.482	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	588	HOH	0	-0.012	-0.025	32.212	0.001	0.001	0.000	0.000	0.000	0.000
342	A	594	HOH	0	0.031	0.020	11.503	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #343(A:401:0EN )