FMO DATABASE

FMODB ID: 4NVGN

Calculation Name: 5RF0-A-Xray108

Preferred Name:

Target Type:

Ligand Name: [1-(pyridin-2-yl)cyclopentyl]methanol | dimethyl sulfoxide

Ligand 3-letter code: T5D | DMS

Ligand of Interest (LOI): T5D

Structure Source: PDB

PDB ID: 5RF0

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandResidueName	T5D
LigandFragmentNumber	342
LigandCharge	T5D=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4461573.285252
FMO2-HF: Nuclear repulsion	4337067.998402
FMO2-HF: Total energy	-124505.286849
FMO2-MP2: Total energy	-124855.782678

3D Structure Molmil

Snapshot

Ligand structure

T5D

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.
-152.416	-138.819	16.404	-10.722	-19.277	0.108

Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5D )

Summations of interaction energy for fragment #342(A:404:T5D )

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.
-152.416	-138.819	16.404	-10.722	-19.277	-0.108

Interaction energy analysis for fragmet #342(A:404:T5D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.892 / q_NPA : 0.949

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	0.004	0.003	22.973	0.194	0.194	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.027	19.246	-0.157	-0.157	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.009	-0.013	13.899	0.172	0.172	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.956	0.966	12.044	17.237	17.237	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.856	0.925	6.131	28.971	28.971	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.005	10.246	-0.348	-0.348	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.013	0.016	10.356	-0.484	-0.484	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.017	-0.008	12.073	1.233	1.233	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.002	15.009	-0.547	-0.547	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.028	15.202	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.042	17.238	0.189	0.189	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.866	0.929	20.936	11.847	11.847	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.050	0.030	16.971	0.402	0.402	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.904	18.375	-14.976	-14.976	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.019	20.249	0.267	0.267	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.060	-0.033	21.750	0.723	0.723	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.027	17.144	-0.160	-0.160	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.007	21.125	0.654	0.654	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.027	-0.019	21.309	-1.210	-1.210	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.016	21.637	0.747	0.747	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.003	22.035	-0.520	-0.520	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	-0.001	23.970	0.664	0.664	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.001	24.799	-0.262	-0.262	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.010	23.814	0.227	0.227	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.006	19.186	-0.474	-0.474	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	0.010	20.033	0.695	0.695	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.017	16.618	-1.000	-1.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.065	-0.037	15.219	1.521	1.521	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.013	18.426	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.011	19.476	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.003	-0.009	21.897	0.382	0.382	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.008	23.150	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.885	27.106	-10.009	-10.009	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.901	30.643	-9.299	-9.299	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.005	27.121	0.143	0.143	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.012	24.086	-0.318	-0.318	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.008	0.006	22.153	0.179	0.179	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.030	0.005	19.678	-0.321	-0.321	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.025	0.020	15.915	0.537	0.537	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.910	18.685	13.958	13.958	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.048	14.074	1.418	1.418	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.006	19.745	0.081	0.081	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.038	20.975	0.475	0.475	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.030	20.554	0.716	0.716	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.003	-0.009	21.711	-0.425	-0.425	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.018	-0.043	18.865	-0.462	-0.462	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.826	-0.902	20.113	-12.975	-12.975	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.798	-0.891	23.026	-11.802	-11.802	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.007	0.008	16.168	0.192	0.192	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.013	0.019	19.251	-0.524	-0.524	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.106	-0.070	20.932	-0.148	-0.148	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.047	20.903	0.600	0.600	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.020	24.148	-0.252	-0.252	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.033	19.521	0.357	0.357	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.799	-0.897	26.176	-10.308	-10.308	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.938	29.721	-9.204	-9.204	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.055	-0.042	25.172	0.248	0.248	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	-0.004	27.467	0.086	0.086	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.012	29.707	0.248	0.248	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.858	0.938	31.752	9.005	9.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.859	0.954	27.139	10.952	10.952	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	0.000	31.928	0.294	0.294	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.021	0.004	32.365	-0.452	-0.452	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.068	0.052	32.255	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.051	-0.027	30.498	0.085	0.085	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.003	25.941	-0.402	-0.402	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.014	0.013	27.795	0.274	0.274	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.029	26.267	-0.598	-0.598	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.040	-0.016	26.282	0.707	0.707	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.037	25.770	-0.626	-0.626	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.015	25.645	0.446	0.446	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.019	27.025	-0.368	-0.368	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	0.001	29.779	0.403	0.403	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.021	29.955	-0.469	-0.469	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.005	28.844	0.286	0.286	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.932	0.972	32.200	8.139	8.139	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.021	30.034	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.071	-0.048	33.102	0.303	0.303	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.001	33.660	0.282	0.282	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.018	29.466	-0.379	-0.379	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.003	0.019	29.382	0.294	0.294	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.011	0.009	25.122	-0.608	-0.608	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.042	0.033	25.629	0.528	0.528	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.025	23.019	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	0.011	19.232	0.239	0.239	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.011	19.481	-0.670	-0.670	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.018	21.800	0.703	0.703	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.897	0.953	24.068	10.682	10.682	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.014	25.695	0.480	0.480	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.848	0.923	28.655	8.883	8.883	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.001	30.058	0.140	0.140	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.945	32.848	-8.494	-8.494	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.012	33.863	0.278	0.278	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.001	32.894	-0.317	-0.317	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.003	-0.007	26.217	0.454	0.454	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.010	30.431	0.034	0.034	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.878	0.936	26.668	11.191	11.191	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.017	27.064	-0.546	-0.546	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.006	23.564	0.331	0.331	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.918	26.776	9.838	9.838	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.055	23.960	-0.645	-0.645	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.970	23.901	11.805	11.805	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.015	22.330	-0.682	-0.682	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.005	19.480	0.468	0.468	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.905	19.030	14.751	14.751	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.016	13.683	0.660	0.660	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.016	18.196	-0.375	-0.375	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.003	14.786	-0.872	-0.872	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.010	13.481	1.129	1.129	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.045	-0.008	13.920	0.472	0.472	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.032	10.446	-1.250	-1.250	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.001	10.391	1.525	1.525	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.021	9.717	-1.702	-1.702	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.007	8.370	1.233	1.233	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.009	10.385	-0.224	-0.224	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.046	9.019	0.343	0.343	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.002	11.142	1.733	1.733	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.026	9.836	-1.606	-1.606	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.005	16.223	0.522	0.522	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.021	18.929	0.769	0.769	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.023	18.841	0.707	0.707	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.017	15.663	-1.064	-1.064	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.034	12.169	-0.204	-0.204	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.004	11.058	0.248	0.248	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.007	10.699	-0.422	-0.422	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.003	5.380	-2.092	-2.092	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.006	0.014	6.854	0.696	0.696	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.040	-0.012	4.876	-3.881	-3.881	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.025	6.767	3.667	3.667	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.019	8.479	-3.600	-3.600	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.817	6.725	31.562	31.562	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.013	10.784	1.207	1.207	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	0.006	8.506	0.225	0.225	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.028	12.077	0.081	0.081	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.014	6.825	-1.290	-1.290	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	0.008	6.463	1.731	1.731	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.862	0.922	2.525	37.636	41.584	2.944	-1.444	-5.448	0.008
138	A	138	GLY	0	0.045	0.025	2.465	-3.827	-1.018	2.154	-1.725	-3.238	-0.025
139	A	139	SER	0	-0.043	-0.028	1.922	-33.252	-31.506	7.030	-4.245	-4.531	-0.051
140	A	140	PHE	0	-0.010	-0.018	4.463	7.430	7.713	0.000	-0.036	-0.247	0.000
141	A	141	LEU	0	0.055	0.045	6.822	-0.645	-0.645	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.074	0.029	9.422	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.019	12.429	0.445	0.445	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.023	9.985	0.454	0.454	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.021	0.004	12.101	-0.195	-0.195	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.065	0.022	13.338	1.078	1.078	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.043	-0.023	11.950	0.804	0.804	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.023	-0.021	13.686	-0.545	-0.545	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.022	12.712	-1.095	-1.095	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.034	13.349	1.502	1.502	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.016	14.460	-0.718	-0.718	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.019	17.024	0.467	0.467	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.950	19.943	-11.676	-11.676	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.026	23.045	0.530	0.530	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.921	24.548	-10.349	-10.349	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	0.000	24.482	0.177	0.177	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.006	0.000	19.344	-0.376	-0.376	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	0.000	19.970	0.655	0.655	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.060	0.012	18.141	-0.906	-0.906	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.023	14.383	0.600	0.600	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.024	0.013	9.104	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.044	14.734	0.597	0.597	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.013	7.458	0.179	0.179	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.002	0.005	11.418	1.729	1.729	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.005	0.015	10.594	1.255	1.255	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.846	-0.904	5.167	-46.112	-46.070	0.000	-0.004	-0.038	0.000
167	A	167	LEU	0	-0.026	-0.009	6.814	3.555	3.555	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.011	7.041	-2.782	-2.782	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.019	6.362	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.016	3.875	-3.844	-3.516	0.003	-0.123	-0.207	-0.001
171	A	171	VAL	0	-0.078	-0.035	2.419	-24.442	-20.821	2.935	-2.574	-3.981	-0.030
172	A	172	HIS	0	-0.038	-0.029	2.108	1.645	2.465	1.338	-0.571	-1.587	-0.009
173	A	173	ALA	0	0.056	0.022	6.103	1.508	1.508	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.003	9.902	0.130	0.130	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.004	12.652	0.338	0.338	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.836	15.954	-15.622	-15.622	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.016	18.265	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.966	-0.967	20.924	-11.276	-11.276	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.007	19.992	0.461	0.461	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.024	20.438	0.225	0.225	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.045	0.005	13.208	-0.657	-0.657	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.066	-0.022	13.894	1.249	1.249	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.007	14.377	-1.159	-1.159	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.017	14.378	0.707	0.707	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.007	11.195	0.184	0.184	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.023	14.964	1.067	1.067	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.724	-0.792	15.494	-16.247	-16.247	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.894	0.953	16.423	14.364	14.364	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.007	14.969	-1.186	-1.186	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.019	15.343	1.107	1.107	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.019	-0.008	14.509	-1.325	-1.325	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.009	12.326	0.646	0.646	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	0.001	11.244	-1.771	-1.771	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.012	8.830	0.862	0.862	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.006	10.793	0.889	0.889	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.007	11.093	-1.901	-1.901	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.888	6.897	-33.450	-33.450	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.008	-0.030	10.148	-0.589	-0.589	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.016	11.566	-1.689	-1.689	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.003	10.836	1.815	1.815	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.036	14.278	-0.120	-0.120	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.002	17.072	0.291	0.291	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.004	12.235	1.747	1.747	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.026	12.998	0.130	0.130	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.006	14.982	0.478	0.478	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.024	16.566	0.530	0.530	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.008	-0.013	12.753	0.565	0.565	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.002	15.832	0.376	0.376	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.028	18.538	0.432	0.432	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.013	17.014	0.486	0.486	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.006	17.595	0.311	0.311	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.014	19.300	0.507	0.507	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.011	-0.001	22.089	0.496	0.496	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.032	20.018	0.568	0.568	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.020	-0.001	22.235	0.018	0.018	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.852	-0.921	18.904	-13.149	-13.149	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.872	0.908	21.878	10.222	10.222	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.012	19.018	0.492	0.492	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	-0.002	20.182	0.221	0.221	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.007	23.416	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.009	26.038	0.447	0.447	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.950	28.659	8.347	8.347	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.013	29.134	0.353	0.353	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	-0.006	30.026	-0.173	-0.173	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.047	26.986	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.012	30.351	0.158	0.158	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.040	26.628	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	-0.001	27.849	-0.468	-0.468	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.879	29.084	-10.212	-10.212	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.013	20.564	-0.277	-0.277	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.004	24.313	-0.870	-0.870	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	0.003	24.565	-0.364	-0.364	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	-0.003	22.670	-0.278	-0.278	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.005	20.599	-0.533	-0.533	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.009	20.007	-0.833	-0.833	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.870	0.954	20.347	12.241	12.241	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.023	17.935	0.139	0.139	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.006	14.758	-0.918	-0.918	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.006	14.212	-1.258	-1.258	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.864	-0.892	15.864	-16.282	-16.282	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.005	18.370	0.441	0.441	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.007	21.193	-0.340	-0.340	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.003	23.315	0.623	0.623	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.032	25.974	-0.136	-0.136	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.856	-0.919	25.844	-10.800	-10.800	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.005	0.002	21.275	0.061	0.061	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.010	23.843	-0.133	-0.133	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.909	26.300	-9.726	-9.726	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.068	-0.033	21.945	0.026	0.026	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.014	20.272	-0.172	-0.172	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.031	24.226	0.175	0.175	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.019	26.103	0.203	0.203	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.017	20.780	0.105	0.105	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.026	25.165	0.229	0.229	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.017	27.536	0.259	0.259	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.015	25.563	0.041	0.041	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.053	24.774	0.170	0.170	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.021	28.181	0.175	0.175	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.035	-0.001	26.026	0.141	0.141	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.056	27.853	-0.302	-0.302	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.019	24.484	-0.230	-0.230	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.011	25.809	-0.369	-0.369	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.742	-0.824	27.766	-9.348	-9.348	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.015	21.995	-0.241	-0.241	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.038	23.152	-0.515	-0.515	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.016	23.994	-0.287	-0.287	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.007	23.497	0.031	0.031	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	-0.003	17.498	-0.279	-0.279	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.932	20.912	9.950	9.950	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.945	23.295	-10.792	-10.792	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.002	0.013	18.455	-0.112	-0.112	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.018	17.145	-0.451	-0.451	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.044	20.091	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.050	23.000	0.374	0.374	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.020	19.101	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.035	-0.023	14.770	0.727	0.727	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.027	-0.004	19.253	0.547	0.547	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.016	19.040	0.394	0.394	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.962	19.703	12.022	12.022	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.009	15.277	-0.653	-0.653	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	0.007	15.296	0.852	0.852	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.005	14.318	-0.981	-0.981	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.005	0.011	13.475	-0.911	-0.911	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.012	10.345	-1.631	-1.631	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.031	0.003	11.525	1.290	1.290	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.018	7.495	0.411	0.411	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	0.002	11.634	0.202	0.202	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.859	7.726	-28.299	-28.299	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.708	-0.802	8.888	-24.392	-24.392	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.882	5.861	-36.409	-36.409	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.007	9.328	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	-0.005	12.671	0.784	0.784	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.002	15.810	0.239	0.239	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.013	18.875	0.406	0.406	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.704	-0.770	13.584	-18.041	-18.041	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	0.001	16.452	0.222	0.222	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.064	0.034	18.262	0.408	0.408	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.904	0.971	15.920	15.628	15.628	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.023	14.251	0.545	0.545	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.041	19.183	0.268	0.268	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.088	-0.058	21.972	0.524	0.524	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.000	22.541	0.394	0.394	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.071	-0.043	22.271	0.258	0.258	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.955	22.068	-11.841	-11.841	0.000	0.000	0.000	0.000
305	A	520	HOH	0	0.004	-0.009	15.470	0.410	0.410	0.000	0.000	0.000	0.000
306	A	526	HOH	0	-0.043	-0.032	32.577	0.084	0.084	0.000	0.000	0.000	0.000
307	A	534	HOH	0	-0.008	-0.028	14.530	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	537	HOH	0	-0.027	-0.043	10.847	0.037	0.037	0.000	0.000	0.000	0.000
309	A	540	HOH	0	0.021	-0.004	37.075	-0.056	-0.056	0.000	0.000	0.000	0.000
310	A	542	HOH	0	-0.028	-0.034	31.493	-0.071	-0.071	0.000	0.000	0.000	0.000
311	A	544	HOH	0	-0.055	-0.052	24.166	0.034	0.034	0.000	0.000	0.000	0.000
312	A	557	HOH	0	-0.028	-0.027	25.377	0.015	0.015	0.000	0.000	0.000	0.000
313	A	559	HOH	0	-0.044	-0.034	35.798	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	560	HOH	0	-0.046	-0.047	6.038	-2.356	-2.356	0.000	0.000	0.000	0.000
315	A	562	HOH	0	-0.041	-0.037	26.790	-0.200	-0.200	0.000	0.000	0.000	0.000
316	A	572	HOH	0	-0.005	0.000	32.641	0.145	0.145	0.000	0.000	0.000	0.000
317	A	578	HOH	0	-0.009	-0.019	31.141	0.041	0.041	0.000	0.000	0.000	0.000
318	A	583	HOH	0	-0.023	-0.020	32.269	0.133	0.133	0.000	0.000	0.000	0.000
319	A	596	HOH	0	-0.027	-0.033	20.111	0.031	0.031	0.000	0.000	0.000	0.000
320	A	608	HOH	0	-0.042	-0.043	17.544	0.140	0.140	0.000	0.000	0.000	0.000
321	A	611	HOH	0	-0.029	-0.051	12.140	-0.356	-0.356	0.000	0.000	0.000	0.000
322	A	615	HOH	0	-0.021	-0.024	34.166	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	619	HOH	0	-0.019	-0.027	24.711	0.182	0.182	0.000	0.000	0.000	0.000
324	A	629	HOH	0	-0.058	-0.049	15.582	0.369	0.369	0.000	0.000	0.000	0.000
325	A	631	HOH	0	-0.016	-0.026	11.640	-0.331	-0.331	0.000	0.000	0.000	0.000
326	A	633	HOH	0	-0.001	-0.006	18.531	0.248	0.248	0.000	0.000	0.000	0.000
327	A	642	HOH	0	0.051	0.040	38.276	-0.082	-0.082	0.000	0.000	0.000	0.000
328	A	643	HOH	0	-0.003	-0.001	28.429	0.000	0.000	0.000	0.000	0.000	0.000
329	A	647	HOH	0	-0.006	-0.009	11.813	0.401	0.401	0.000	0.000	0.000	0.000
330	A	648	HOH	0	-0.022	-0.017	32.355	0.039	0.039	0.000	0.000	0.000	0.000
331	A	676	HOH	0	0.002	-0.009	19.964	-0.133	-0.133	0.000	0.000	0.000	0.000
332	A	682	HOH	0	-0.009	-0.012	13.954	0.353	0.353	0.000	0.000	0.000	0.000
333	A	685	HOH	0	-0.011	-0.050	19.739	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	687	HOH	0	-0.007	-0.009	11.019	0.206	0.206	0.000	0.000	0.000	0.000
335	A	689	HOH	0	0.015	-0.002	30.396	-0.110	-0.110	0.000	0.000	0.000	0.000
336	A	693	HOH	0	-0.037	-0.033	21.015	0.123	0.123	0.000	0.000	0.000	0.000
337	A	708	HOH	0	0.004	-0.006	32.242	-0.058	-0.058	0.000	0.000	0.000	0.000
338	A	717	HOH	0	0.010	0.001	19.367	-0.273	-0.273	0.000	0.000	0.000	0.000
339	A	718	HOH	0	-0.017	-0.013	33.855	0.033	0.033	0.000	0.000	0.000	0.000
340	A	800	HOH	0	-0.026	-0.021	37.469	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	829	HOH	0	0.034	0.028	30.883	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5D )