FMO DATABASE

FMODB ID: 5968Z

Calculation Name: 5RF5-A-Xray170

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: 2020-11-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4443690.015497
FMO2-HF: Nuclear repulsion	4319077.517259
FMO2-HF: Total energy	-124612.498238
FMO2-MP2: Total energy	-124962.140016

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.
-43.831	-33.856	18.000	-9.934	-18.042	-0.010

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.
-43.831	-33.856	18	-9.934	-18.042	0.01

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 : 0.009 / q_NPA : 0.011

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	0.036	0.005	33.951	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.073	-0.016	33.052	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.017	-0.005	24.853	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.954	27.245	-0.415	-0.415	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.926	0.977	21.354	-0.663	-0.663	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.005	22.612	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.018	19.058	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.018	15.154	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.029	0.011	18.672	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.028	18.240	0.066	0.066	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.039	18.774	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.928	0.943	16.672	-0.624	-0.624	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.021	13.853	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.827	-0.896	16.186	0.731	0.731	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.024	19.521	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.016	14.987	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.014	15.586	0.142	0.142	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.009	17.564	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.005	-0.003	19.262	0.099	0.099	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	-0.024	17.209	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.032	20.508	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.002	21.655	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.028	-0.014	23.672	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.010	-0.014	27.311	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.007	0.030	21.794	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	-0.014	23.099	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.035	17.239	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.020	17.129	-0.136	-0.136	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.001	14.841	0.098	0.098	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.004	10.079	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.017	13.273	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.008	10.154	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.885	13.519	0.148	0.148	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.904	-0.942	16.168	0.155	0.155	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.005	11.680	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.011	14.249	0.131	0.131	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.027	8.006	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.006	11.681	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.034	12.379	0.070	0.070	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.815	0.877	13.372	-0.827	-0.827	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.038	15.034	-0.183	-0.183	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.005	17.346	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.075	-0.059	18.776	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.032	20.624	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.027	0.019	22.860	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.002	-0.036	25.198	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.874	-0.939	26.663	0.308	0.308	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.797	-0.884	24.111	0.308	0.308	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	0.000	19.092	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.013	0.032	23.271	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.035	24.236	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.055	20.317	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.032	0.021	21.514	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.033	17.468	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.836	-0.907	17.622	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.944	20.272	0.067	0.067	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.037	21.766	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.011	17.282	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.014	21.470	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.947	24.350	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.889	0.970	22.087	-0.306	-0.306	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	-0.013	23.812	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.061	0.043	21.755	0.056	0.056	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.070	0.083	23.377	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	-0.004	24.559	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	0.001	19.443	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.010	22.542	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	-0.001	19.606	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.014	22.304	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.087	0.045	22.282	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.010	23.710	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	-0.003	26.642	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	-0.004	26.279	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.059	-0.027	26.268	0.057	0.057	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.037	0.018	20.568	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.958	0.996	24.313	-0.162	-0.162	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.008	19.999	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.056	-0.044	21.151	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.015	19.718	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.825	0.892	16.795	-0.164	-0.164	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.000	13.674	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.037	13.044	0.214	0.214	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.048	0.038	5.906	0.393	0.393	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.021	6.473	0.114	0.114	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.002	0.002	9.278	-0.245	-0.245	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.018	7.561	0.050	0.050	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.021	10.433	-0.349	-0.349	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.952	8.498	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.024	12.665	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.955	0.992	16.158	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.003	17.533	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.897	-0.961	20.322	0.155	0.155	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.012	22.095	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	-0.001	19.373	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.034	17.293	-0.113	-0.113	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.003	19.770	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.946	20.520	-0.526	-0.526	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.005	14.721	0.129	0.129	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	0.000	13.873	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.951	0.966	13.954	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.039	-0.042	8.617	0.230	0.230	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.955	0.973	5.988	-0.437	-0.437	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.022	2.845	-1.040	0.451	0.663	-0.636	-1.519	0.006
104	A	104	VAL	0	-0.019	-0.021	2.709	-7.731	-5.275	1.594	-1.465	-2.585	-0.006
105	A	105	ARG	1	0.873	0.939	1.944	-0.399	-0.575	4.874	-0.993	-3.705	0.003
106	A	106	ILE	0	-0.063	-0.024	3.551	-2.235	-2.055	0.024	0.008	-0.213	0.000
107	A	107	GLN	0	0.040	0.009	7.275	-0.373	-0.373	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.004	9.757	0.151	0.151	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	0.000	12.948	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.020	11.050	-0.225	-0.225	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.054	-0.062	13.468	0.129	0.129	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	-0.012	11.413	0.292	0.292	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.018	13.467	-0.245	-0.245	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.016	13.726	0.330	0.330	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.016	15.486	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.034	17.142	0.112	0.112	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.001	18.542	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.025	20.556	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.010	0.009	23.143	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.011	20.612	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.027	21.701	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.018	20.533	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.053	-0.023	22.353	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.014	0.002	22.351	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.012	18.423	0.101	0.101	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.006	18.347	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	0.019	16.604	0.174	0.174	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.010	15.210	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.002	15.238	0.056	0.056	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.033	10.059	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.843	13.746	-0.879	-0.879	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.015	15.110	0.090	0.090	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.021	16.348	0.036	0.036	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.028	-0.041	10.099	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.030	13.950	0.113	0.113	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.011	13.705	0.078	0.078	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.927	0.967	16.675	-0.724	-0.724	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.013	18.955	0.023	0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.050	-0.035	19.716	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	-0.016	15.788	0.080	0.080	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.050	0.037	21.548	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.068	0.015	22.912	0.098	0.098	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.017	22.804	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.014	19.867	0.072	0.072	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.003	16.855	0.114	0.114	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.008	13.675	-0.106	-0.106	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.036	-0.019	14.184	0.059	0.059	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.034	-0.023	10.411	0.264	0.264	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.017	10.376	-0.442	-0.442	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.038	9.349	0.779	0.779	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.013	10.084	-0.663	-0.663	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.016	11.695	0.175	0.175	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.947	-0.961	13.876	0.397	0.397	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.029	15.506	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.908	-0.968	17.375	0.343	0.343	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.091	-0.035	11.398	0.049	0.049	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.005	10.737	0.065	0.065	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.002	0.004	7.469	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.066	0.016	6.673	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.020	0.024	4.880	2.816	2.976	0.000	-0.005	-0.155	0.000
161	A	161	TYR	0	-0.037	0.029	5.948	0.430	0.430	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.043	8.231	-0.377	-0.377	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.055	0.034	10.339	0.050	0.050	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.021	-0.003	10.036	-0.475	-0.475	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.000	0.014	14.915	-0.186	-0.186	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.870	-0.929	17.808	0.765	0.765	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.040	-0.018	19.111	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.004	22.278	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.012	24.041	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.013	24.482	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.005	20.258	0.026	0.026	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.010	17.122	0.050	0.050	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.017	14.742	0.019	0.019	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.001	11.998	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.014	7.353	-0.593	-0.593	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.743	-0.867	2.915	1.585	4.780	0.800	-1.667	-2.327	0.000
177	A	177	LEU	0	0.009	-0.017	3.722	-3.214	-2.635	0.017	-0.265	-0.331	0.001
178	A	178	GLU	-1	-0.963	-0.955	2.396	-20.542	-17.526	5.587	-3.303	-5.300	-0.014
179	A	179	GLY	0	0.001	0.007	3.804	-3.530	-3.522	0.013	0.047	-0.068	0.001
180	A	180	ASN	0	0.008	-0.003	3.845	-1.602	-1.449	0.000	-0.024	-0.130	0.000
181	A	181	PHE	0	0.043	0.011	6.839	0.918	0.918	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.072	-0.062	5.680	-0.263	-0.263	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.006	9.873	-0.117	-0.117	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.023	12.120	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.001	14.197	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.008	13.895	0.023	0.023	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.819	14.811	0.841	0.841	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.859	0.894	16.742	-0.352	-0.352	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.001	20.464	0.041	0.041	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	-0.019	22.127	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	-0.006	23.794	0.041	0.041	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.026	0.020	18.534	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.002	22.341	0.030	0.030	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.033	0.015	20.218	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.006	20.220	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.015	21.912	0.035	0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.839	-0.909	20.937	0.672	0.672	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.062	20.931	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.014	0.004	21.627	0.071	0.071	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.003	17.889	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.045	21.058	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	0.004	19.135	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.018	-0.023	17.885	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.014	22.054	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.005	25.472	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.019	23.428	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.002	25.408	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	-0.001	27.017	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.039	27.826	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.018	27.457	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.015	29.552	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.010	32.608	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	-0.014	29.983	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.080	-0.061	30.897	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	0.000	34.839	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.792	-0.887	35.397	0.234	0.234	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.895	0.923	36.331	-0.168	-0.168	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.027	37.565	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.009	-0.004	34.018	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.000	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.020	37.922	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.948	40.764	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.017	39.636	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	-0.005	36.933	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.047	33.508	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.006	0.023	33.938	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.041	27.041	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.012	30.274	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.867	32.055	0.098	0.098	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.026	0.006	27.425	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.047	0.006	26.482	0.036	0.036	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.048	-0.001	29.590	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.005	32.514	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.002	-0.009	27.301	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.011	28.027	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.885	0.964	29.047	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.040	30.674	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.013	0.004	26.470	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.001	-0.008	25.062	0.047	0.047	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.863	-0.881	19.389	0.334	0.334	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.003	0.019	21.585	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.014	22.356	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.013	20.706	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.022	23.400	0.027	0.027	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.835	-0.901	18.356	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.009	18.030	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.023	21.770	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.919	22.274	0.021	0.021	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.073	-0.038	17.661	0.016	0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.015	21.748	0.027	0.027	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.031	25.016	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.020	24.165	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.008	0.013	25.183	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.014	28.607	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.014	30.378	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.026	29.426	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.039	32.185	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.025	0.027	34.473	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.001	34.018	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.042	33.036	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.022	27.537	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.028	-0.026	30.709	0.013	0.013	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.810	-0.883	32.722	0.099	0.099	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.026	30.558	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.033	29.702	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.024	31.790	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	-0.020	34.635	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.002	28.367	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.888	0.929	32.790	-0.103	-0.103	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.913	-0.975	34.469	0.126	0.126	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.040	-0.009	33.739	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.014	30.318	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.080	-0.034	34.500	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.042	-0.023	37.955	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.018	37.131	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.033	-0.014	34.705	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.055	-0.029	38.509	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.006	40.830	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.903	0.974	40.148	-0.170	-0.170	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.021	36.131	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.036	-0.007	32.496	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.018	-0.009	29.787	0.023	0.023	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.005	32.106	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.008	30.078	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.006	32.809	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.020	28.322	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.018	29.101	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.736	-0.793	25.665	0.526	0.526	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.841	22.147	0.594	0.594	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.905	19.758	0.963	0.963	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.009	20.125	0.063	0.063	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.033	0.053	15.938	-0.075	-0.075	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.065	0.005	19.152	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.011	16.084	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.761	-0.830	17.823	0.933	0.933	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.005	20.284	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.011	22.765	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.920	0.960	16.592	-0.826	-0.826	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.018	0.001	22.889	-0.060	-0.060	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.039	25.199	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.017	25.338	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.009	0.008	26.457	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.037	21.080	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.962	21.716	0.486	0.486	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.058	-0.101	24.018	0.009	0.009	0.000	0.000	0.000	0.000
306	A	514	HOH	0	0.023	0.032	21.539	0.009	0.009	0.000	0.000	0.000	0.000
307	A	524	HOH	0	-0.030	-0.039	15.890	0.011	0.011	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.077	-0.063	20.193	0.002	0.002	0.000	0.000	0.000	0.000
309	A	532	HOH	0	0.036	0.002	27.204	0.007	0.007	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.060	-0.059	36.033	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	548	HOH	0	-0.004	-0.025	15.530	0.100	0.100	0.000	0.000	0.000	0.000
312	A	554	HOH	0	-0.007	-0.016	24.837	0.001	0.001	0.000	0.000	0.000	0.000
313	A	565	HOH	0	-0.023	-0.038	5.552	-0.576	-0.576	0.000	0.000	0.000	0.000
314	A	583	HOH	0	-0.033	-0.034	17.387	0.003	0.003	0.000	0.000	0.000	0.000
315	A	584	HOH	0	-0.021	-0.024	12.741	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.002	0.003	11.427	0.078	0.078	0.000	0.000	0.000	0.000
317	A	591	HOH	0	0.034	0.021	25.405	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	596	HOH	0	0.002	0.006	23.560	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	598	HOH	0	0.010	0.017	36.666	0.004	0.004	0.000	0.000	0.000	0.000
320	A	600	HOH	0	-0.011	-0.019	19.044	0.000	0.000	0.000	0.000	0.000	0.000
321	A	606	HOH	0	-0.035	-0.026	27.717	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	609	HOH	0	-0.006	-0.007	1.976	-7.069	-8.156	4.428	-1.631	-1.709	0.019
323	A	622	HOH	0	0.021	0.017	37.748	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	628	HOH	0	-0.033	-0.039	14.001	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	629	HOH	0	-0.002	-0.013	20.660	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	633	HOH	0	-0.003	0.002	21.761	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	635	HOH	0	-0.008	-0.013	12.623	0.086	0.086	0.000	0.000	0.000	0.000
328	A	639	HOH	0	-0.010	-0.022	23.552	0.024	0.024	0.000	0.000	0.000	0.000
329	A	643	HOH	0	-0.020	-0.023	12.845	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	644	HOH	0	0.012	0.012	7.575	-0.374	-0.374	0.000	0.000	0.000	0.000
331	A	645	HOH	0	-0.038	-0.025	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.022	-0.015	21.702	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	657	HOH	0	-0.003	0.002	36.664	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	662	HOH	0	0.020	-0.001	13.663	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	664	HOH	0	-0.010	-0.009	19.004	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	691	HOH	0	0.019	0.008	31.855	0.007	0.007	0.000	0.000	0.000	0.000
337	A	695	HOH	0	0.026	0.016	32.105	0.006	0.006	0.000	0.000	0.000	0.000
338	A	705	HOH	0	0.020	0.012	20.955	0.018	0.018	0.000	0.000	0.000	0.000
339	A	805	HOH	0	-0.077	-0.069	27.215	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	828	HOH	0	0.029	0.016	30.445	0.005	0.005	0.000	0.000	0.000	0.000

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