FMO DATABASE

FMODB ID: N1Z2Q

Calculation Name: 5RF0-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: T5D

PDB ID: 5RF0

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2023-01-04

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	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
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	T5D=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4460676.470679
FMO2-HF: Nuclear repulsion	4336171.572332
FMO2-HF: Total energy	-124504.898347
FMO2-MP2: Total energy	-124855.430896

3D Structure

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.
-21.676	-8.438	8.716	-6.555	-15.399	0.025

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.
-21.676	-8.438	8.716	-6.555	-15.399	-0.025

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 : 0 / q_Mulliken : -0.024 / q_NPA : -0.010

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	0.000	-0.001	23.189	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.027	19.502	0.012	0.012	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.008	-0.013	13.899	-0.012	-0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.966	12.327	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.865	0.930	6.222	0.037	0.037	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.003	10.511	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.018	10.773	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.016	-0.010	12.464	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	0.000	15.429	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.024	15.636	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.038	17.668	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.867	0.929	21.373	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.033	17.326	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.905	18.805	0.122	0.122	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.022	20.714	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.061	-0.033	22.160	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.028	17.747	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	21.752	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.032	-0.021	21.981	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.013	22.288	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	0.000	22.653	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.004	24.526	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.002	25.314	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.010	24.308	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.007	19.703	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	0.009	20.776	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.016	17.208	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.034	15.887	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.012	19.071	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.008	19.926	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.011	22.444	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.007	23.521	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.885	27.529	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.903	31.123	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.012	0.005	27.551	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.011	24.628	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.010	0.005	22.546	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.005	20.147	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.023	16.363	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.907	19.054	0.279	0.279	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.040	-0.049	14.415	0.064	0.064	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.006	20.058	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.039	21.417	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.028	20.863	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.011	22.097	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.042	19.151	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.829	-0.904	20.404	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.799	-0.893	23.273	-0.179	-0.179	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	0.009	16.379	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.012	0.019	19.300	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.106	-0.071	21.035	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.048	21.005	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.021	24.233	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.030	19.646	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.806	-0.900	26.332	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.898	-0.939	29.873	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.051	-0.040	25.415	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.005	-0.004	27.797	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.011	29.993	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.936	32.080	0.100	0.100	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.956	27.520	0.118	0.118	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.002	0.001	32.323	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	0.006	32.838	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.065	0.051	32.780	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.052	-0.028	30.985	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.005	26.373	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.009	28.383	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.032	26.888	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.040	-0.018	26.958	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.076	0.039	26.368	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.015	26.290	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.019	27.679	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.001	30.413	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.017	0.022	30.639	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.006	29.474	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.972	32.828	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.022	30.583	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.045	33.649	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.005	34.138	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.016	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.002	0.016	29.741	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.012	0.010	25.354	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.045	0.034	25.861	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.026	23.054	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.007	0.015	19.347	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.011	19.788	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.020	22.072	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.952	24.459	0.115	0.115	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.014	26.214	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.921	29.119	0.051	0.051	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	0.002	30.640	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.949	33.392	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.013	34.465	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.002	33.433	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.006	26.717	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.009	30.967	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.935	27.098	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.020	27.446	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.008	23.922	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.915	27.133	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.056	24.244	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.971	24.158	0.057	0.057	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.014	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.005	19.615	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.905	18.947	0.269	0.269	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.015	13.806	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.015	18.237	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.003	14.666	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.010	13.078	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.011	13.651	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.011	-0.028	10.507	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.002	10.578	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.022	9.970	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.009	8.770	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.008	10.787	0.078	0.078	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.061	0.050	9.680	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.048	-0.005	11.796	0.054	0.054	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.028	10.384	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.004	16.832	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.016	19.565	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.023	19.463	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.016	16.343	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.088	-0.035	12.830	0.045	0.045	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.038	0.005	11.793	0.059	0.059	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	11.138	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.000	5.770	0.092	0.092	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.010	7.253	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	-0.003	5.014	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.021	6.921	0.116	0.116	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.021	8.461	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.822	6.339	0.417	0.417	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.009	10.398	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.003	8.670	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.029	12.182	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.015	7.105	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.003	6.569	0.210	0.210	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.868	0.933	2.253	-5.674	-1.550	4.209	-2.045	-6.288	0.020
138	A	138	GLY	0	0.024	0.008	2.639	-3.336	-1.356	1.271	-0.949	-2.301	-0.015
139	A	139	SER	0	-0.021	-0.019	2.925	-0.100	1.955	0.453	-0.928	-1.580	-0.007
140	A	140	PHE	0	-0.027	-0.025	4.976	-0.137	-0.001	-0.001	-0.005	-0.131	0.000
141	A	141	LEU	0	0.057	0.046	7.526	-0.182	-0.182	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.069	0.025	10.154	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.033	0.015	13.073	0.084	0.084	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.021	10.678	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.019	0.005	12.551	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.062	0.020	13.897	0.058	0.058	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.024	12.560	0.058	0.058	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.017	-0.019	14.185	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.018	12.984	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.038	13.618	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.014	14.745	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.021	17.296	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.927	-0.949	20.257	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.024	23.333	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.866	-0.922	24.906	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	0.000	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	0.000	19.670	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.002	20.200	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.012	18.418	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.021	14.626	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.015	9.354	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.045	15.123	0.050	0.050	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.016	7.770	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.009	0.000	11.681	0.073	0.073	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.000	0.012	10.758	0.103	0.103	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.844	-0.904	5.358	-2.185	-2.185	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.011	6.976	0.386	0.386	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	0.004	7.013	-0.396	-0.396	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.026	5.822	0.101	0.101	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.017	3.681	-1.222	-0.706	0.007	-0.176	-0.347	-0.001
171	A	171	VAL	0	-0.055	-0.018	2.568	-8.708	-5.261	2.224	-2.087	-3.584	-0.018
172	A	172	HIS	0	-0.020	-0.018	2.352	0.430	1.410	0.553	-0.365	-1.168	-0.004
173	A	173	ALA	0	0.047	0.018	6.067	0.257	0.257	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	0.001	9.839	0.037	0.037	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.006	12.751	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.834	16.113	-0.232	-0.232	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.017	18.580	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.974	-0.970	21.162	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.010	20.160	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.026	20.490	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.008	13.206	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.072	-0.025	13.750	0.054	0.054	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.009	14.493	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.043	-0.019	14.509	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.005	11.242	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.022	15.181	0.077	0.077	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.790	15.639	-0.401	-0.401	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.886	0.950	16.543	0.376	0.376	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	-0.005	15.046	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	-0.020	15.391	0.068	0.068	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	-0.007	14.457	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.008	12.324	0.062	0.062	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.007	0.002	10.971	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.016	8.723	0.093	0.093	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.002	10.616	0.042	0.042	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.008	11.138	-0.118	-0.118	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.821	-0.889	7.190	-0.478	-0.478	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.010	-0.032	10.288	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.015	10.969	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	0.000	10.278	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.037	13.733	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	-0.001	16.515	0.020	0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	-0.003	11.818	0.030	0.030	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.027	12.540	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.007	14.575	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.025	16.286	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.014	-0.014	12.722	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.002	15.638	0.019	0.019	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.028	18.315	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	16.956	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	0.000	17.515	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	0.008	19.258	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.003	22.066	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.031	20.084	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	-0.002	22.328	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.852	-0.921	18.957	0.118	0.118	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.873	0.909	21.816	-0.060	-0.060	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.012	18.887	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	-0.001	20.070	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.008	23.203	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.010	25.803	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.949	28.366	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.014	28.722	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	-0.005	29.600	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.047	26.478	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.014	29.811	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.042	26.066	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.003	27.300	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.879	28.563	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.015	20.014	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	0.001	23.799	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.004	24.013	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	-0.003	22.158	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.003	20.069	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.009	19.497	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.865	0.952	20.228	0.083	0.083	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.024	17.385	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.005	14.673	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.007	13.676	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.891	15.357	-0.265	-0.265	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.003	17.857	0.023	0.023	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.007	20.664	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.003	22.749	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.033	25.449	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.921	25.337	-0.091	-0.091	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.004	20.790	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.010	23.371	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.909	25.856	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.066	-0.032	21.590	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.013	19.920	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.029	23.897	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.020	25.851	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.019	20.585	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.026	24.968	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.019	27.281	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.014	25.566	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.052	24.637	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.019	28.040	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	0.000	25.830	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.054	27.566	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.020	24.080	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.012	25.397	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.743	-0.825	27.324	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.013	21.640	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.035	22.690	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.016	23.522	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.008	23.152	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.002	17.014	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.932	20.450	0.048	0.048	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.945	22.808	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.000	0.011	18.138	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.015	16.604	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.104	-0.045	19.601	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.051	22.554	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.021	18.589	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.021	14.600	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.031	-0.007	19.020	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.016	18.585	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.876	0.961	19.323	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.008	14.947	0.012	0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.006	15.266	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.005	14.316	0.014	0.014	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	0.009	13.627	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.008	10.273	0.080	0.080	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.001	11.230	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.016	7.152	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.014	0.001	11.410	0.020	0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.859	7.629	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.711	-0.805	8.331	-0.218	-0.218	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.773	-0.877	5.838	-0.658	-0.658	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.008	9.031	0.016	0.016	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	-0.005	12.485	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	-0.003	15.547	0.019	0.019	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.011	18.916	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.700	-0.770	13.726	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.003	16.313	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.057	0.031	18.202	0.013	0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.903	0.971	16.131	0.031	0.031	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.023	14.507	0.026	0.026	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.039	19.432	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.091	-0.060	22.067	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.000	22.846	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.071	-0.042	22.560	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.924	-0.953	22.400	0.034	0.034	0.000	0.000	0.000	0.000
305	A	520	HOH	0	0.002	-0.009	15.585	0.002	0.002	0.000	0.000	0.000	0.000
306	A	526	HOH	0	-0.043	-0.032	32.095	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	534	HOH	0	-0.008	-0.028	15.148	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	537	HOH	0	-0.026	-0.042	10.999	0.013	0.013	0.000	0.000	0.000	0.000
309	A	540	HOH	0	0.021	-0.005	37.565	0.000	0.000	0.000	0.000	0.000	0.000
310	A	542	HOH	0	-0.028	-0.034	31.175	0.000	0.000	0.000	0.000	0.000	0.000
311	A	544	HOH	0	-0.055	-0.051	24.560	0.004	0.004	0.000	0.000	0.000	0.000
312	A	557	HOH	0	-0.027	-0.029	26.092	0.006	0.006	0.000	0.000	0.000	0.000
313	A	559	HOH	0	-0.044	-0.034	36.369	0.002	0.002	0.000	0.000	0.000	0.000
314	A	560	HOH	0	-0.043	-0.046	5.953	0.006	0.006	0.000	0.000	0.000	0.000
315	A	562	HOH	0	-0.039	-0.036	26.854	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	572	HOH	0	-0.005	-0.001	33.275	0.001	0.001	0.000	0.000	0.000	0.000
317	A	578	HOH	0	-0.010	-0.020	31.778	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	583	HOH	0	-0.023	-0.019	32.619	0.001	0.001	0.000	0.000	0.000	0.000
319	A	596	HOH	0	-0.027	-0.033	20.321	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	608	HOH	0	-0.042	-0.043	17.777	0.012	0.012	0.000	0.000	0.000	0.000
321	A	611	HOH	0	-0.028	-0.051	11.835	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	615	HOH	0	-0.020	-0.023	34.811	0.001	0.001	0.000	0.000	0.000	0.000
323	A	619	HOH	0	-0.019	-0.027	24.964	0.006	0.006	0.000	0.000	0.000	0.000
324	A	629	HOH	0	-0.059	-0.049	15.211	0.001	0.001	0.000	0.000	0.000	0.000
325	A	631	HOH	0	-0.015	-0.025	11.638	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	633	HOH	0	-0.001	-0.006	18.644	0.017	0.017	0.000	0.000	0.000	0.000
327	A	642	HOH	0	0.046	0.037	39.039	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	643	HOH	0	-0.004	-0.001	29.029	0.004	0.004	0.000	0.000	0.000	0.000
329	A	647	HOH	0	-0.005	-0.009	12.044	0.011	0.011	0.000	0.000	0.000	0.000
330	A	648	HOH	0	-0.023	-0.017	31.918	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	676	HOH	0	0.001	-0.009	19.927	0.001	0.001	0.000	0.000	0.000	0.000
332	A	682	HOH	0	-0.009	-0.013	14.198	0.005	0.005	0.000	0.000	0.000	0.000
333	A	685	HOH	0	-0.012	-0.050	19.728	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	687	HOH	0	-0.006	-0.008	11.104	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	689	HOH	0	0.015	-0.002	29.983	0.001	0.001	0.000	0.000	0.000	0.000
336	A	693	HOH	0	-0.036	-0.033	20.671	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	708	HOH	0	0.003	-0.007	31.690	0.001	0.001	0.000	0.000	0.000	0.000
338	A	717	HOH	0	0.010	0.001	18.799	0.000	0.000	0.000	0.000	0.000	0.000
339	A	718	HOH	0	-0.018	-0.013	34.215	0.002	0.002	0.000	0.000	0.000	0.000
340	A	800	HOH	0	-0.024	-0.021	38.044	0.002	0.002	0.000	0.000	0.000	0.000
341	A	829	HOH	0	0.033	0.027	30.431	0.002	0.002	0.000	0.000	0.000	0.000

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