FMO DATABASE

FMODB ID: 2K68R

Calculation Name: 7E19-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (phenylmethyl) n-[(2s)-1-[[(2s)-1-[[(2s)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

ligand 3-letter code: HUO

PDB ID: 7E19

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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:

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	342
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4589544.377851
FMO2-HF: Nuclear repulsion	4462800.821214
FMO2-HF: Total energy	-126743.556638
FMO2-MP2: Total energy	-127099.704585

3D Structure

Snapshot

Ligand structure

HUO

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.
-205.000	-170.133	132.880	-51.698	-116.052	0.050

Interactive mode: IFIE and PIEDA for fragment #342(A:401:HUO )

Summations of interaction energy for fragment #342(A:401:HUO )

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.
-205	-170.133	132.88	-51.698	-116.052	-0.05

Interaction energy analysis for fragmet #342(A:401:HUO )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.043

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	-0.006	0.003	34.574	-0.011	-0.011	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.023	31.471	0.010	0.010	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.004	25.816	0.013	0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.924	0.957	23.077	-0.443	-0.443	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.959	18.438	-0.606	-0.606	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.004	21.465	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.014	17.935	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.008	19.634	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.004	20.407	0.079	0.079	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.025	18.335	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.029	19.750	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.945	0.969	21.556	-0.608	-0.608	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.062	0.039	15.943	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.906	17.041	1.240	1.240	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.057	-0.011	17.910	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.020	17.589	-0.142	-0.142	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.014	11.385	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.002	13.560	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.025	0.019	10.688	0.601	0.601	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.009	10.024	-0.434	-0.434	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.025	8.667	0.578	0.578	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	0.006	7.535	-0.217	-0.217	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.002	7.326	-0.482	-0.482	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.018	3.982	0.257	0.360	0.000	-0.011	-0.092	0.000
25	A	25	THR	0	-0.031	0.003	2.605	-2.625	-0.948	4.233	-1.523	-4.386	0.000
26	A	26	THR	0	-0.004	-0.021	4.348	-0.420	-0.157	0.001	-0.032	-0.232	0.000
27	A	27	LEU	0	-0.050	-0.020	3.719	0.899	2.046	0.126	-0.156	-1.116	0.000
28	A	28	ASN	0	-0.037	-0.027	6.035	-2.042	-2.042	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.005	-0.003	8.628	-0.267	-0.267	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.005	11.763	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.018	14.696	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.010	18.023	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.884	21.127	0.408	0.408	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.909	23.320	0.329	0.329	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	0.000	18.285	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.002	14.083	0.100	0.100	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.020	0.014	13.893	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.009	8.854	0.303	0.303	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.019	5.366	-0.361	-0.361	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.836	0.914	6.379	0.954	0.954	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.828	0.888	2.403	2.416	5.694	5.723	-2.106	-6.896	0.003
42	A	42	VAL	0	0.011	0.003	2.968	-3.735	-2.116	0.246	-0.648	-1.217	-0.006
43	A	43	ILE	0	-0.038	-0.022	5.046	-0.332	-0.175	-0.001	-0.006	-0.151	0.000
44	A	44	CYS	0	-0.072	-0.014	2.952	0.270	1.022	0.057	-0.130	-0.679	0.000
45	A	45	THR	0	-0.011	-0.037	2.583	-5.219	-3.345	0.738	-1.106	-1.507	-0.017
46	A	46	SER	0	0.039	-0.007	4.048	-1.316	-0.769	0.003	-0.087	-0.463	0.000
47	A	47	GLU	-1	-0.893	-0.956	5.216	-1.224	-1.142	-0.001	-0.003	-0.079	0.000
48	A	48	ASP	-1	-0.826	-0.877	5.506	-2.306	-2.306	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	-0.003	2.198	-3.540	-1.682	7.383	-1.627	-7.614	0.006
50	A	50	LEU	0	0.017	0.025	3.888	0.376	0.723	0.003	-0.036	-0.314	0.000
51	A	51	ASN	0	-0.046	-0.029	6.358	0.482	0.482	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.039	3.912	-0.075	0.085	0.001	-0.020	-0.141	0.000
53	A	53	ASN	0	0.026	0.013	7.141	0.201	0.201	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.029	3.446	-0.762	-0.328	0.009	-0.075	-0.367	0.000
55	A	55	GLU	-1	-0.823	-0.912	9.951	-0.653	-0.653	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.904	13.519	-0.763	-0.763	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.004	-0.011	7.648	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.016	11.518	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.007	12.887	0.106	0.106	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.765	0.880	13.026	0.869	0.869	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.954	8.298	1.450	1.450	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.000	14.358	0.081	0.081	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.007	15.719	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.022	0.001	16.859	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.003	12.761	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	0.004	10.237	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.002	12.802	0.032	0.032	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.048	0.018	13.431	0.170	0.170	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.059	-0.031	15.345	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.076	0.042	15.922	0.190	0.190	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.023	17.814	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.026	18.733	0.070	0.070	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	-0.003	21.104	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.024	-0.011	18.465	0.026	0.026	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	-0.001	18.988	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.945	0.979	19.426	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.015	16.156	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.039	19.567	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.014	20.119	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	-0.015	15.325	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	0.000	16.247	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.015	0.005	11.221	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.017	13.084	0.036	0.036	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.013	-0.004	12.037	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	0.012	6.543	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.004	7.455	-0.167	-0.167	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.020	10.001	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.943	12.037	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.012	12.490	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.845	0.924	16.521	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.017	18.838	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.896	-0.949	21.484	0.281	0.281	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.015	24.062	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.013	23.990	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.007	0.008	20.706	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.001	23.864	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.863	0.931	22.421	-0.762	-0.762	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.028	23.223	0.075	0.075	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.006	22.408	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.888	0.922	25.266	-0.428	-0.428	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.041	21.814	0.065	0.065	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.977	23.056	-0.545	-0.545	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.004	18.309	0.097	0.097	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.010	19.716	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.893	13.715	-0.332	-0.332	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.030	-0.003	15.781	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.020	-0.005	18.986	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.003	18.251	0.079	0.079	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.006	18.937	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.005	0.015	19.980	0.024	0.024	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.023	17.526	0.086	0.086	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.008	11.756	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.009	15.611	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.001	9.109	0.058	0.058	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.011	12.554	-0.191	-0.191	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.018	0.025	9.058	0.369	0.369	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.007	8.931	-0.899	-0.899	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	-0.001	5.292	1.461	1.461	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.012	7.876	-0.578	-0.578	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.005	0.005	9.549	-0.578	-0.578	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.019	11.527	-0.457	-0.457	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.022	12.024	0.382	0.382	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.012	11.366	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	-0.002	13.267	-0.328	-0.328	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.009	13.534	0.315	0.315	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.008	7.739	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	0.001	14.376	0.232	0.232	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.060	-0.011	12.065	0.138	0.138	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.012	14.459	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.005	0.029	13.012	0.150	0.150	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.695	0.810	13.796	-0.655	-0.655	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.014	0.004	16.164	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.004	0.032	11.695	0.142	0.142	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.013	11.971	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.002	9.015	0.097	0.097	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.006	8.105	-0.132	-0.132	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.937	9.104	-0.235	-0.235	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.010	7.418	-0.132	-0.132	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.006	-0.011	6.530	-1.216	-1.216	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.010	2.840	-1.367	0.352	0.634	-0.750	-1.604	0.008
141	A	141	LEU	0	0.064	0.042	2.859	-7.134	-5.217	0.434	-0.781	-1.571	-0.004
142	A	142	ASN	0	0.036	0.007	2.327	-5.229	-0.185	3.445	-2.811	-5.678	-0.017
143	A	143	GLY	0	0.043	0.028	1.903	-3.129	-6.315	8.616	-1.818	-3.612	0.029
144	A	144	SER	0	0.007	0.008	2.782	-3.367	-2.099	0.443	0.208	-1.919	0.003
145	A	145	CYM	-1	-0.819	-0.854	2.382	-26.339	-31.630	23.787	-7.386	-11.110	-0.046
146	A	146	GLY	0	0.014	-0.009	4.132	0.047	0.325	0.006	-0.079	-0.205	0.000
147	A	147	SER	0	-0.062	-0.023	7.085	-0.788	-0.788	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.014	9.056	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.052	-0.034	11.725	0.145	0.145	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.030	13.577	-0.231	-0.231	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.008	17.356	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.006	20.622	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.829	-0.897	23.825	0.591	0.591	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.025	-0.019	27.030	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.786	-0.888	28.780	0.463	0.463	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.072	-0.026	25.509	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.004	20.253	0.021	0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.039	-0.041	21.731	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.020	16.385	0.093	0.093	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.019	15.272	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.024	0.041	7.217	0.557	0.557	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.045	8.840	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	HIS	1	0.826	0.906	1.755	-36.499	-39.992	13.268	-4.765	-5.010	0.058
164	A	164	HIS	0	0.007	0.008	3.043	-2.572	-1.571	0.058	-0.189	-0.871	0.000
165	A	165	MET	0	0.027	0.004	2.169	-25.900	-16.461	8.681	-6.145	-11.975	-0.019
166	A	166	GLU	-1	-0.800	-0.865	1.808	-27.800	-30.853	21.510	-6.285	-12.172	-0.002
167	A	167	LEU	0	-0.018	0.009	1.774	-19.141	-20.167	11.253	-4.954	-5.273	-0.046
168	A	168	PRO	0	0.020	-0.009	2.172	-0.988	0.066	1.875	-0.710	-2.219	0.002
169	A	169	THR	0	-0.063	-0.046	5.062	0.555	0.652	-0.001	-0.009	-0.088	0.000
170	A	170	GLY	0	0.033	0.038	5.944	0.216	0.216	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.010	0.019	6.922	0.760	0.760	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.034	3.050	0.881	2.663	0.166	-0.745	-1.202	0.006
173	A	173	ALA	0	0.054	0.017	5.937	-1.705	-1.705	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.039	-0.035	6.387	1.191	1.191	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.017	0.010	7.741	-0.430	-0.430	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.850	10.151	0.774	0.774	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.026	12.562	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.938	-0.955	14.652	0.196	0.196	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	-0.004	10.586	-0.128	-0.128	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.016	10.304	-0.223	-0.223	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	-0.001	4.041	-0.029	0.147	0.000	-0.022	-0.154	0.000
182	A	182	TYR	0	-0.066	-0.009	10.129	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.014	11.160	0.060	0.060	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.070	-0.029	9.454	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	0.004	5.980	-0.139	-0.139	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.021	6.095	0.228	0.228	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.726	-0.818	2.191	-2.144	-1.955	2.772	-1.074	-1.886	0.002
188	A	188	ARG	1	0.870	0.931	2.749	-0.851	-1.023	0.842	1.302	-1.972	-0.009
189	A	189	GLN	0	0.005	0.017	2.404	-6.531	-1.397	2.605	-2.333	-5.406	0.016
190	A	190	THR	0	-0.016	-0.027	2.791	-3.840	-2.533	0.262	0.273	-1.841	0.000
191	A	191	ALA	0	-0.029	-0.011	2.622	-7.436	-3.684	7.459	-4.058	-7.153	0.002
192	A	192	GLN	0	-0.010	-0.002	2.175	-2.418	-3.155	4.300	1.347	-4.911	0.008
193	A	193	ALA	0	0.010	-0.010	2.660	-4.043	-2.314	0.740	-1.024	-1.444	-0.013
194	A	194	ALA	0	0.018	0.021	5.271	0.256	0.320	-0.001	-0.003	-0.061	0.000
195	A	195	GLY	0	0.007	0.009	8.440	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.012	11.716	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.782	-0.869	14.111	0.329	0.329	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.001	-0.018	15.678	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.009	19.470	0.056	0.056	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.011	18.954	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.031	23.425	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.035	0.009	26.067	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	0.004	21.554	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	0.026	25.257	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.008	27.021	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.016	27.356	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.010	-0.010	26.129	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.005	28.283	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.012	-0.018	31.576	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.020	29.679	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	0.002	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.017	-0.001	32.724	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	-0.007	33.739	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.042	32.271	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.016	-0.004	35.407	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.889	-0.950	33.102	0.153	0.153	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.968	0.965	35.687	-0.138	-0.138	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.063	-0.030	33.131	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.019	34.006	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.003	0.024	37.397	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	-0.013	39.667	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.937	0.966	42.092	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.023	42.882	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.006	42.595	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.061	-0.042	37.979	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.003	-0.013	40.451	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.019	34.641	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.004	35.685	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.833	-0.895	35.723	0.044	0.044	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.054	-0.031	31.488	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.011	31.632	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.000	31.020	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.014	31.722	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.028	0.005	28.928	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.037	0.023	26.763	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.967	26.113	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.045	-0.031	26.164	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.022	19.026	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	-0.016	22.637	0.035	0.035	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.891	21.597	0.136	0.136	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	0.006	25.041	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.002	28.428	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.048	0.006	29.502	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.019	0.000	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.919	31.559	0.194	0.194	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.014	-0.008	27.460	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.011	31.583	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.825	-0.906	34.954	0.175	0.175	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.046	-0.012	28.995	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.020	-0.005	30.491	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.015	0.016	33.556	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.026	34.641	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.026	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.064	-0.036	35.517	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.005	-0.014	38.275	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.017	36.121	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.048	-0.047	37.058	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.016	40.084	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.001	38.856	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.047	39.639	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.024	35.219	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.017	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.765	-0.843	39.534	0.098	0.098	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.000	0.017	34.600	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.028	35.311	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.020	0.000	36.166	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.010	0.005	36.966	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.026	0.011	29.995	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.888	0.953	33.451	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.852	-0.902	34.865	0.054	0.054	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.001	0.007	32.001	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.013	28.389	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.061	-0.023	31.509	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.007	0.000	34.071	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.002	0.016	31.997	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.003	-0.008	28.722	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.031	33.060	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.008	32.096	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.974	32.904	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.001	29.114	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.036	-0.010	29.406	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.015	28.407	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.010	27.486	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.011	0.029	23.646	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.006	25.365	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.018	21.172	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.009	25.407	0.030	0.030	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.831	-0.903	20.989	0.410	0.410	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.741	-0.835	20.125	0.374	0.374	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.727	-0.841	15.701	0.910	0.910	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.013	20.010	0.087	0.087	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.007	-0.007	22.057	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.003	24.541	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.029	0.015	25.649	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.727	-0.800	22.148	0.666	0.666	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.030	0.016	25.555	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.023	0.018	28.400	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.869	0.931	22.102	-0.697	-0.697	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.031	25.041	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.035	28.949	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.033	-0.028	32.124	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.042	0.004	31.632	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.037	-0.014	29.925	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.013	-0.004	29.655	0.023	0.023	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.975	-0.981	26.741	0.515	0.515	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.039	-0.049	20.340	0.019	0.019	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.009	-0.022	11.974	0.001	0.001	0.000	0.000	0.000	0.000
308	A	512	HOH	0	-0.028	-0.021	5.642	-0.981	-0.981	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.027	-0.032	43.867	0.004	0.004	0.000	0.000	0.000	0.000
310	A	520	HOH	0	0.002	0.009	24.315	0.017	0.017	0.000	0.000	0.000	0.000
311	A	522	HOH	0	0.006	-0.006	9.639	0.046	0.046	0.000	0.000	0.000	0.000
312	A	523	HOH	0	-0.057	-0.050	22.044	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.027	-0.044	13.492	0.057	0.057	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.011	-0.005	41.087	0.003	0.003	0.000	0.000	0.000	0.000
315	A	527	HOH	0	-0.008	-0.004	7.931	0.049	0.049	0.000	0.000	0.000	0.000
316	A	528	HOH	0	-0.032	-0.024	16.560	0.012	0.012	0.000	0.000	0.000	0.000
317	A	529	HOH	0	-0.035	-0.031	36.850	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	531	HOH	0	-0.063	-0.052	22.886	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	536	HOH	0	-0.026	-0.030	16.995	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	538	HOH	0	-0.016	-0.013	20.447	0.016	0.016	0.000	0.000	0.000	0.000
321	A	539	HOH	0	-0.014	-0.017	5.782	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	540	HOH	0	0.007	0.002	27.050	0.009	0.009	0.000	0.000	0.000	0.000
323	A	546	HOH	0	-0.023	-0.042	24.104	0.023	0.023	0.000	0.000	0.000	0.000
324	A	549	HOH	0	0.025	0.015	15.721	0.022	0.022	0.000	0.000	0.000	0.000
325	A	550	HOH	0	-0.005	-0.045	6.352	0.034	0.034	0.000	0.000	0.000	0.000
326	A	551	HOH	0	0.028	0.021	41.250	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	555	HOH	0	0.033	0.018	40.774	0.002	0.002	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.029	-0.036	12.297	0.014	0.014	0.000	0.000	0.000	0.000
329	A	558	HOH	0	-0.026	-0.032	10.282	0.221	0.221	0.000	0.000	0.000	0.000
330	A	559	HOH	0	-0.001	-0.008	8.071	0.049	0.049	0.000	0.000	0.000	0.000
331	A	561	HOH	0	-0.007	-0.013	22.462	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	562	HOH	0	-0.014	-0.022	32.238	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	571	HOH	0	-0.014	-0.019	21.219	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	576	HOH	0	-0.018	-0.019	10.947	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	577	HOH	0	0.005	-0.005	19.677	0.015	0.015	0.000	0.000	0.000	0.000
336	A	581	HOH	0	-0.047	-0.035	29.179	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	587	HOH	0	-0.029	-0.032	39.871	0.001	0.001	0.000	0.000	0.000	0.000
338	A	589	HOH	0	0.025	0.014	24.477	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	591	HOH	0	-0.027	-0.021	21.276	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	600	HOH	0	-0.054	-0.047	2.588	-1.156	0.421	1.205	-1.321	-1.461	-0.014
341	A	615	HOH	0	-0.065	-0.054	37.662	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:401:HUO )