FMO DATABASE

FMODB ID: Z259N

Calculation Name: 5RF5-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1,1-bis(oxidanylidene)thietan-3-ol

ligand 3-letter code: HV2

PDB ID: 5RF5

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:

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	341
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4444959.173818
FMO2-HF: Nuclear repulsion	4320345.50403
FMO2-HF: Total energy	-124613.669787
FMO2-MP2: Total energy	-124963.378809

3D Structure

Snapshot

Ligand structure

HV2

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.
-58.975	-47.640	25.145	-12.531	-23.946	0.006

Interactive mode: IFIE and PIEDA for fragment #341(A:404:HV2 )

Summations of interaction energy for fragment #341(A:404:HV2 )

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.
-58.975	-47.64	25.145	-12.531	-23.946	-0.006

Interaction energy analysis for fragmet #341(A:404:HV2 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.013

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	33.744	-0.017	-0.017	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.021	32.817	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.007	24.485	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.961	27.104	-0.502	-0.502	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.956	21.323	-0.798	-0.798	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.005	22.262	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.020	18.915	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.011	14.753	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.035	0.011	18.572	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.005	18.213	0.081	0.081	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.045	0.041	18.803	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.856	0.914	16.741	-0.722	-0.722	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.015	13.936	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.831	-0.903	16.244	0.829	0.829	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.022	19.413	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.022	14.337	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.026	14.595	0.146	0.146	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.007	16.599	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.003	-0.008	18.373	0.111	0.111	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.006	16.458	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.006	19.771	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.013	21.127	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.008	23.151	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.002	26.823	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.010	21.252	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.005	22.434	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.015	16.435	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.031	16.282	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.007	14.010	0.093	0.093	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.005	9.280	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.014	12.384	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.004	9.409	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.875	12.680	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.899	15.447	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.012	0.008	11.158	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.013	13.459	0.177	0.177	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.047	-0.030	7.246	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.001	10.941	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.032	11.859	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.823	0.888	13.081	-0.518	-0.518	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.040	14.741	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.005	16.927	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.077	-0.052	18.592	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.026	20.432	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.008	-0.006	22.587	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.016	-0.029	24.939	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.867	-0.915	26.366	0.284	0.284	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.798	-0.893	24.018	0.232	0.232	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	-0.003	18.983	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.027	23.197	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.100	-0.054	23.888	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.040	20.092	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.013	21.160	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.038	17.371	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.815	-0.905	16.864	-0.259	-0.259	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.871	-0.920	20.004	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.039	21.762	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.006	17.312	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.018	21.392	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.883	0.949	24.338	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.967	21.772	-0.214	-0.214	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.010	23.614	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.003	0.011	21.663	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.058	0.050	22.978	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.019	24.297	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.008	18.876	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.006	21.996	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	0.015	18.978	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.015	-0.002	21.544	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.033	21.348	0.083	0.083	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.012	22.792	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.036	-0.026	25.700	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.005	25.662	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.018	25.403	0.052	0.052	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.009	19.783	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.932	0.971	23.549	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.015	19.460	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.041	20.637	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.006	19.409	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.824	0.901	16.457	0.054	0.054	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.010	13.485	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.024	12.925	0.258	0.258	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.016	-0.014	5.593	0.945	0.945	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.016	5.844	0.593	0.593	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.005	0.007	9.129	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.015	7.082	0.213	0.213	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.026	10.134	-0.456	-0.456	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.963	7.593	0.903	0.903	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.023	12.217	-0.244	-0.244	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.923	15.554	0.256	0.256	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	0.002	17.023	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.939	19.693	0.074	0.074	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.016	21.405	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.001	18.634	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.014	16.520	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.001	19.036	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.869	0.928	19.932	-0.550	-0.550	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.003	0.005	14.273	0.141	0.141	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.005	14.101	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.915	13.859	-0.237	-0.237	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.053	7.975	0.257	0.257	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.971	5.924	-0.993	-0.993	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.015	2.622	-0.973	0.780	1.770	-1.084	-2.438	0.009
104	A	104	VAL	0	-0.026	-0.023	2.504	-9.077	-7.052	2.163	-1.468	-2.720	-0.010
105	A	105	ARG	1	0.855	0.903	2.321	0.797	2.025	3.705	-0.828	-4.105	0.007
106	A	106	ILE	0	-0.060	-0.024	3.650	-4.012	-3.808	0.059	-0.004	-0.258	0.002
107	A	107	GLN	0	0.036	0.008	7.303	-0.456	-0.456	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.028	0.011	10.485	0.132	0.132	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	-0.005	13.435	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.020	11.033	-0.328	-0.328	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.042	13.138	0.176	0.176	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	-0.007	11.104	0.376	0.376	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.025	13.183	-0.322	-0.322	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.011	13.519	0.392	0.392	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.014	15.326	-0.239	-0.239	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.046	17.003	0.121	0.121	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.012	18.005	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.063	0.028	20.106	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.005	22.330	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.019	19.703	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.023	20.790	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.020	20.195	0.029	0.029	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.030	22.095	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.005	22.204	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.013	18.234	0.117	0.117	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.001	17.950	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.003	0.011	16.554	0.227	0.227	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	-0.002	15.012	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.019	14.807	0.086	0.086	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.024	9.394	-0.177	-0.177	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.712	0.808	13.340	-1.123	-1.123	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.014	15.350	0.133	0.133	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.052	0.008	16.557	0.059	0.059	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.024	-0.037	10.053	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.012	13.793	0.100	0.100	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	-0.015	13.291	0.130	0.130	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.946	16.216	-0.949	-0.949	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.000	18.588	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.024	-0.020	19.337	-0.156	-0.156	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.020	-0.017	15.462	0.088	0.088	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.057	0.045	21.249	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.069	0.026	22.312	0.106	0.106	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.017	22.105	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.018	19.371	0.076	0.076	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	0.004	16.242	0.137	0.137	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.054	0.013	12.920	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.032	-0.014	13.347	0.074	0.074	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.039	-0.029	10.187	0.309	0.309	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.023	10.176	-0.519	-0.519	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.041	9.195	0.912	0.912	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.013	10.097	-0.748	-0.748	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.058	-0.021	11.703	0.153	0.153	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.956	13.557	0.543	0.543	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.030	15.405	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.862	-0.918	17.215	0.369	0.369	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.023	-0.007	10.981	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	0.002	10.971	0.095	0.095	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.001	7.548	-0.215	-0.215	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.073	0.026	6.843	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.025	4.632	2.833	3.039	0.000	-0.013	-0.193	0.000
161	A	161	TYR	0	-0.019	0.019	5.688	0.802	0.871	0.000	-0.002	-0.067	0.000
162	A	162	MET	0	0.022	0.039	7.926	-0.549	-0.549	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.021	9.777	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.006	-0.001	9.492	-0.592	-0.592	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.008	0.008	14.490	-0.234	-0.234	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.848	-0.904	17.489	0.898	0.898	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.034	-0.015	18.409	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.002	21.974	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.019	23.998	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.016	24.072	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.007	19.887	0.037	0.037	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.023	16.778	0.051	0.051	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.019	14.300	0.050	0.050	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.000	11.635	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.044	-0.009	6.888	-0.647	-0.647	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.842	2.583	-1.652	1.076	2.343	-1.894	-3.177	0.001
177	A	177	LEU	0	0.017	-0.006	3.082	-4.840	-3.695	0.270	-0.561	-0.854	0.003
178	A	178	GLU	-1	-0.882	-0.915	2.300	-32.091	-28.919	9.066	-4.693	-7.544	-0.032
179	A	179	GLY	0	0.001	0.008	3.762	-3.644	-3.590	0.024	0.060	-0.138	0.001
180	A	180	ASN	0	-0.018	-0.030	3.104	-1.227	-0.771	0.037	-0.126	-0.367	-0.001
181	A	181	PHE	0	0.055	0.018	6.385	1.373	1.373	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.013	5.178	-0.302	-0.243	0.000	-0.001	-0.058	0.000
183	A	183	GLY	0	0.043	0.010	9.501	-0.202	-0.202	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.051	-0.024	11.874	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.002	13.911	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.018	13.718	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.787	14.645	0.696	0.696	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.937	16.667	-0.308	-0.308	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.001	20.281	0.060	0.060	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.005	-0.016	21.785	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	-0.009	23.531	0.051	0.051	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	0.011	18.196	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.004	22.043	0.039	0.039	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.033	0.014	19.926	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.007	20.032	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.013	21.777	0.037	0.037	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.881	20.956	0.870	0.870	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.037	21.365	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.010	21.877	0.079	0.079	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.004	17.955	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.035	21.321	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.007	19.610	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.020	17.682	-0.063	-0.063	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.023	21.995	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.002	25.588	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.019	23.280	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.000	25.251	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.000	26.673	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.035	27.696	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.016	27.154	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.004	29.266	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	0.013	32.295	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.001	0.003	29.738	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.036	30.878	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	0.001	34.581	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.804	-0.877	35.302	0.302	0.302	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.873	0.910	36.002	-0.234	-0.234	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.017	37.351	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	0.001	33.769	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.001	35.660	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.009	38.719	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.953	41.017	-0.137	-0.137	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.015	40.227	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.008	37.564	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.046	34.264	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.010	34.539	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.041	27.599	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	0.003	31.070	0.021	0.021	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.818	-0.873	32.802	0.169	0.169	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.014	28.340	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.005	27.391	0.042	0.042	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	0.001	30.296	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.006	33.129	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.008	27.951	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.009	28.503	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.866	0.958	29.539	-0.212	-0.212	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.059	-0.063	31.217	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	-0.001	26.777	0.025	0.025	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	-0.002	25.607	0.060	0.060	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.855	-0.890	19.708	0.548	0.548	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.000	22.371	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.004	23.119	0.042	0.042	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.003	21.285	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.037	23.993	0.027	0.027	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.910	19.138	0.162	0.162	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.004	0.004	18.748	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.013	22.307	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.913	22.736	0.137	0.137	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.078	-0.038	18.136	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.010	22.201	0.025	0.025	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.032	25.363	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.021	24.641	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.015	24.726	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.025	28.607	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.011	30.814	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.023	29.284	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.044	32.134	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.017	0.023	34.576	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	-0.002	34.204	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.073	0.062	33.308	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.021	27.998	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.014	31.242	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.795	-0.879	33.355	0.167	0.167	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.002	0.024	30.624	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.038	30.455	0.019	0.019	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.021	32.332	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.008	-0.014	34.747	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.004	28.565	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.850	0.927	33.061	-0.171	-0.171	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.843	-0.942	34.967	0.190	0.190	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	0.005	33.751	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.004	30.676	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.069	-0.025	34.777	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.064	-0.041	38.343	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.035	37.107	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.015	33.838	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.103	-0.053	38.251	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.011	40.428	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.901	0.984	39.901	-0.231	-0.231	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.001	-0.011	35.679	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.029	0.000	32.086	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.022	-0.008	29.620	0.028	0.028	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.000	31.765	0.027	0.027	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.023	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	0.000	32.421	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.017	27.848	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.018	29.022	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.743	-0.822	25.197	0.680	0.680	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.814	22.102	0.791	0.791	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.876	19.105	1.252	1.252	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.013	19.768	0.068	0.068	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.041	0.022	15.612	-0.092	-0.092	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.001	19.092	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.013	16.606	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.717	-0.773	17.578	1.200	1.200	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.012	-0.002	20.053	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.027	22.598	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.881	0.953	16.334	-1.090	-1.090	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.020	22.754	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.036	25.029	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.060	25.391	-0.039	-0.039	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.013	0.000	26.330	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.068	-0.041	21.259	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.957	21.770	0.590	0.590	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.011	-0.034	23.493	0.025	0.025	0.000	0.000	0.000	0.000
306	A	514	HOH	0	-0.001	-0.002	22.034	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	524	HOH	0	0.008	-0.009	15.087	-0.052	-0.052	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.061	-0.052	19.779	0.007	0.007	0.000	0.000	0.000	0.000
309	A	532	HOH	0	0.010	-0.018	26.855	0.004	0.004	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.044	-0.032	36.586	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	548	HOH	0	-0.012	-0.032	15.238	0.117	0.117	0.000	0.000	0.000	0.000
312	A	554	HOH	0	-0.024	-0.033	24.188	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	565	HOH	0	-0.005	-0.017	5.067	-0.717	-0.694	0.000	0.000	-0.023	0.000
314	A	583	HOH	0	-0.037	-0.039	17.036	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	584	HOH	0	-0.015	-0.015	12.532	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.009	-0.002	10.764	0.036	0.036	0.000	0.000	0.000	0.000
317	A	591	HOH	0	-0.010	-0.007	24.551	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	596	HOH	0	-0.041	-0.032	22.458	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	598	HOH	0	-0.033	-0.033	36.220	0.006	0.006	0.000	0.000	0.000	0.000
320	A	600	HOH	0	-0.024	-0.038	18.667	0.001	0.001	0.000	0.000	0.000	0.000
321	A	606	HOH	0	-0.010	-0.007	25.597	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	609	HOH	0	-0.014	-0.024	1.966	-5.950	-7.737	5.708	-1.917	-2.004	0.014
323	A	622	HOH	0	-0.010	0.004	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	628	HOH	0	-0.043	-0.043	13.627	-0.031	-0.031	0.000	0.000	0.000	0.000
325	A	629	HOH	0	-0.007	-0.009	20.164	-0.051	-0.051	0.000	0.000	0.000	0.000
326	A	633	HOH	0	-0.014	-0.011	21.354	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	635	HOH	0	-0.018	-0.028	12.318	0.078	0.078	0.000	0.000	0.000	0.000
328	A	639	HOH	0	-0.028	-0.048	23.321	0.028	0.028	0.000	0.000	0.000	0.000
329	A	643	HOH	0	-0.026	-0.029	12.465	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	644	HOH	0	-0.001	-0.006	7.597	-0.372	-0.372	0.000	0.000	0.000	0.000
331	A	645	HOH	0	-0.038	-0.034	42.421	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.005	-0.003	20.907	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	657	HOH	0	-0.022	-0.017	37.099	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	662	HOH	0	-0.001	-0.043	13.095	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	664	HOH	0	-0.016	-0.021	18.720	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	691	HOH	0	0.014	-0.002	32.483	0.008	0.008	0.000	0.000	0.000	0.000
337	A	695	HOH	0	0.005	-0.008	32.351	0.006	0.006	0.000	0.000	0.000	0.000
338	A	705	HOH	0	0.010	0.002	21.961	0.023	0.023	0.000	0.000	0.000	0.000
339	A	805	HOH	0	-0.007	0.000	25.095	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	828	HOH	0	0.033	0.027	30.760	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #341(A:404:HV2 )