FMO DATABASE

FMODB ID: 3NVML

Calculation Name: 5REB-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-[(thiophen-3-yl)methyl]piperidin-4-ol

ligand 3-letter code: T0Y

PDB ID: 5REB

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	342
LigandCharge	T0Y=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4467869.282985
FMO2-HF: Nuclear repulsion	4343004.553368
FMO2-HF: Total energy	-124864.729618
FMO2-MP2: Total energy	-125215.287116

3D Structure

Snapshot

Ligand structure

T0Y

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.
-188.366	-170.050	40.523	-15.856	-42.980	0.132

Interactive mode: IFIE and PIEDA for fragment #342(A:404:T0Y )

Summations of interaction energy for fragment #342(A:404:T0Y )

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.
-188.366	-170.05	40.523	-15.856	-42.98	-0.132

Interaction energy analysis for fragmet #342(A:404:T0Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.959

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	0.007	0.007	41.604	0.101	0.101	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.024	38.480	-0.092	-0.092	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.001	-0.011	32.324	-0.025	-0.025	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.957	30.970	9.459	9.459	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.965	24.928	11.829	11.829	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.006	27.612	-0.162	-0.162	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.019	23.864	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	-0.011	24.292	0.507	0.507	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.003	25.497	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.018	22.371	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.029	23.346	-0.389	-0.389	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.936	24.781	10.348	10.348	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.032	19.049	-0.116	-0.116	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.778	-0.863	20.175	-13.424	-13.424	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.018	20.620	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.022	19.727	0.392	0.392	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.059	0.013	14.194	-0.572	-0.572	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.006	0.005	14.329	0.863	0.863	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.012	11.748	-1.240	-1.240	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.012	9.675	1.476	1.476	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.026	0.012	8.694	-2.764	-2.764	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.014	0.016	6.966	2.728	2.728	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.003	6.889	-2.966	-2.966	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.008	6.257	2.035	2.035	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	0.003	2.558	-1.891	-0.427	0.560	-0.615	-1.409	-0.004
26	A	26	THR	0	0.007	-0.008	5.117	3.125	3.179	0.000	-0.003	-0.050	0.000
27	A	27	LEU	0	-0.080	-0.040	3.831	-3.955	-3.732	0.001	-0.023	-0.201	0.000
28	A	28	ASN	0	-0.052	-0.033	7.126	4.997	4.997	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.012	9.860	-2.005	-2.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.005	12.524	1.070	1.070	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.009	15.924	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.007	18.866	0.624	0.624	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.884	21.877	-12.096	-12.096	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.850	-0.899	23.300	-12.466	-12.466	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.007	18.026	-0.290	-0.290	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.006	14.138	0.047	0.047	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.011	14.159	-0.575	-0.575	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.006	8.931	0.297	0.297	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.025	5.558	1.539	1.539	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.912	6.860	25.524	25.524	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.024	-0.025	2.402	-20.446	-14.583	6.368	-3.433	-8.798	-0.035
42	A	42	VAL	0	-0.003	-0.007	2.563	-13.632	-11.761	1.539	-1.206	-2.203	-0.016
43	A	43	ILE	0	-0.048	-0.036	4.816	1.666	1.821	0.000	-0.008	-0.146	0.000
44	A	44	CYS	0	-0.092	-0.027	2.162	6.103	6.574	1.288	-0.482	-1.277	0.000
45	A	45	THR	0	-0.003	-0.023	2.590	-19.186	-15.411	0.532	-2.271	-2.036	-0.026
46	A	46	SER	0	0.008	-0.017	3.834	-5.622	-5.199	0.003	-0.079	-0.348	0.000
47	A	47	GLU	-1	-0.865	-0.929	4.661	-31.494	-31.405	0.000	-0.004	-0.085	0.000
48	A	48	ASP	-1	-0.790	-0.883	5.122	-31.521	-31.521	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.049	-0.016	1.969	-3.177	-7.343	17.015	-3.146	-9.704	0.005
50	A	50	LEU	0	0.000	0.015	5.151	0.932	1.059	0.000	-0.004	-0.123	0.000
51	A	51	ASN	0	-0.053	-0.048	8.071	1.931	1.931	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.045	5.900	2.079	2.079	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.026	8.545	0.770	0.770	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.025	4.795	-1.514	-1.275	0.001	-0.028	-0.213	0.000
55	A	55	GLU	-1	-0.806	-0.902	10.351	-18.601	-18.601	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.933	13.261	-17.247	-17.247	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.070	-0.048	7.019	0.622	0.622	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.003	-0.012	10.970	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.017	12.655	1.057	1.057	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.937	13.044	17.800	17.800	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.864	0.959	8.384	27.930	27.930	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	0.000	14.189	1.392	1.392	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.041	0.024	15.469	-1.422	-1.422	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.049	16.483	-0.476	-0.476	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.017	12.506	0.267	0.267	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.003	0.001	9.986	-1.776	-1.776	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.002	12.275	1.502	1.502	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.018	13.076	-1.428	-1.428	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.012	15.346	1.617	1.617	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.085	0.044	16.564	-0.809	-0.809	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.012	19.188	0.819	0.819	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.047	-0.039	19.452	-0.476	-0.476	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.011	21.648	0.397	0.397	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.015	17.195	-1.177	-1.177	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.004	18.912	0.698	0.698	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.925	0.971	19.437	11.241	11.241	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.014	16.085	0.248	0.248	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.048	19.496	0.341	0.341	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.011	20.173	0.584	0.584	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.016	14.354	-1.078	-1.078	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.009	16.166	0.721	0.721	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.017	0.007	11.732	-2.212	-2.212	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.023	0.024	14.191	1.483	1.483	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.022	-0.013	12.838	-0.615	-0.615	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.024	0.005	7.484	-0.746	-0.746	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.011	8.600	-3.300	-3.300	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.018	9.088	1.214	1.214	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.948	12.186	15.791	15.791	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.021	12.498	0.551	0.551	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.922	16.459	12.772	12.772	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.002	18.963	-0.192	-0.192	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.947	21.554	-11.647	-11.647	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.020	24.219	0.701	0.701	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.005	24.057	-0.561	-0.561	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.017	22.001	0.737	0.737	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	0.000	24.587	0.266	0.266	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.878	0.939	23.937	12.618	12.618	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.020	24.788	-0.493	-0.493	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.009	24.418	0.516	0.516	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.893	0.913	26.756	9.062	9.062	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.049	22.242	-0.336	-0.336	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.974	24.252	10.742	10.742	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.014	19.033	-0.462	-0.462	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.006	20.664	0.534	0.534	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.902	14.441	15.591	15.591	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.020	18.101	0.732	0.732	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.016	19.784	-0.496	-0.496	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.009	20.094	-0.197	-0.197	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.003	21.123	0.587	0.587	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.045	-0.013	22.264	0.469	0.469	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.030	21.540	-0.622	-0.622	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.000	15.700	0.064	0.064	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.019	20.974	0.071	0.071	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.006	14.931	-0.430	-0.430	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.007	17.257	0.686	0.686	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.045	14.373	-1.235	-1.235	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.006	13.118	1.911	1.911	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.006	10.011	-2.713	-2.713	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.010	10.695	0.441	0.441	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.021	12.258	1.352	1.352	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.025	14.103	1.706	1.706	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.014	-0.017	15.772	-0.917	-0.917	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.089	-0.039	16.067	0.298	0.298	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.002	18.215	0.836	0.836	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.009	18.841	-0.825	-0.825	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.009	14.508	0.512	0.512	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	0.010	20.680	-0.727	-0.727	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.012	0.006	17.870	-0.460	-0.460	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.016	20.071	0.636	0.636	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	0.019	14.447	-0.968	-0.968	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.708	0.809	17.190	14.182	14.182	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.010	18.610	-0.354	-0.354	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	0.003	16.275	-0.384	-0.384	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.023	14.589	-0.812	-0.812	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.011	11.692	-1.273	-1.273	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.006	12.886	1.233	1.233	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.889	0.938	14.060	13.247	13.247	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.003	14.042	0.911	0.911	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.015	14.114	0.490	0.490	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	0.003	9.208	0.576	0.576	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.080	0.065	9.539	-0.873	-0.873	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.055	0.022	4.767	-7.059	-6.950	0.000	-0.006	-0.104	0.000
143	A	143	GLY	0	0.030	0.017	5.525	3.695	3.695	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.025	0.011	7.322	1.421	1.421	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.047	0.006	5.057	-2.048	-1.757	0.002	-0.071	-0.222	0.000
146	A	146	GLY	0	0.060	0.016	7.114	1.390	1.390	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.032	-0.015	9.711	3.105	3.105	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.023	11.843	-0.874	-0.874	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.027	14.551	0.560	0.560	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.034	16.979	0.165	0.165	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.004	-0.013	20.454	0.507	0.507	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.019	24.125	-0.206	-0.206	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.931	-0.952	27.109	-9.397	-9.397	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.075	0.035	30.418	0.101	0.101	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.921	31.088	-9.518	-9.518	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.018	-0.005	27.335	-0.244	-0.244	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.002	22.355	0.027	0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.006	23.482	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.055	0.009	17.938	-0.264	-0.264	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.029	17.819	0.294	0.294	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.021	0.018	10.319	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.049	9.368	-0.120	-0.120	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.010	7.594	0.293	0.293	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.020	-0.002	4.271	-6.560	-6.190	0.012	-0.050	-0.332	0.000
165	A	165	MET	0	0.002	-0.006	2.403	-14.203	-12.285	4.199	-1.389	-4.727	-0.006
166	A	166	GLU	-1	-0.811	-0.874	5.031	-23.325	-23.067	0.003	-0.034	-0.226	0.000
167	A	167	LEU	0	-0.014	0.000	5.805	-2.903	-2.903	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.005	-0.011	7.150	0.770	0.770	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.015	9.493	0.725	0.725	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.020	10.825	1.322	1.322	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.006	11.492	0.928	0.928	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.028	8.959	-1.139	-1.139	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.051	0.021	7.295	2.228	2.228	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.008	-0.013	7.463	-3.419	-3.419	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.005	8.516	0.729	0.729	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.840	11.047	-16.893	-16.893	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.029	-0.026	13.424	-1.352	-1.352	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.969	15.549	-14.020	-14.020	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	-0.001	11.702	-0.167	-0.167	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.017	11.176	-1.290	-1.290	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.003	4.725	-0.458	-0.266	0.002	-0.022	-0.172	0.000
182	A	182	TYR	0	-0.057	-0.015	10.869	2.158	2.158	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.014	11.874	-1.055	-1.055	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.024	12.005	-0.146	-0.146	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.002	7.109	-0.374	-0.374	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.018	5.857	0.952	0.952	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.794	2.960	-36.484	-36.148	2.257	-0.826	-1.766	0.000
188	A	188	ARG	1	0.888	0.943	2.991	25.036	24.804	0.769	1.354	-1.891	-0.006
189	A	189	GLN	0	0.018	0.013	2.461	-15.914	-12.563	1.939	-1.724	-3.566	-0.026
190	A	190	THR	0	-0.024	-0.021	3.824	5.427	5.621	0.014	-0.012	-0.195	0.000
191	A	191	ALA	0	-0.005	-0.009	6.045	-1.192	-1.192	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.021	0.019	4.255	2.844	2.952	0.000	-0.005	-0.103	0.000
193	A	193	ALA	0	-0.001	0.005	8.835	-0.510	-0.510	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.015	12.092	0.069	0.069	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.007	13.624	0.602	0.602	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.004	17.166	-0.398	-0.398	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.886	18.634	-14.166	-14.166	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.041	20.327	0.175	0.175	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.007	23.207	-0.390	-0.390	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.036	-0.005	22.669	0.311	0.311	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.031	26.696	0.136	0.136	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.008	29.204	0.223	0.223	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	-0.007	25.837	0.491	0.491	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.012	0.031	29.657	0.163	0.163	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.002	31.866	0.240	0.240	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.020	32.357	0.241	0.241	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.012	32.056	0.230	0.230	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.000	34.083	0.186	0.186	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.035	37.284	0.162	0.162	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.017	35.667	0.194	0.194	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.006	37.734	0.152	0.152	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.012	39.237	0.200	0.200	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	0.003	39.668	0.217	0.217	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.040	39.205	0.205	0.205	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.020	-0.003	42.136	0.051	0.051	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.840	-0.907	39.771	-7.630	-7.630	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.859	0.897	42.471	6.706	6.706	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.043	-0.026	39.818	0.181	0.181	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.008	40.648	0.094	0.094	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.007	43.295	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.007	44.156	0.199	0.199	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.949	47.215	5.782	5.782	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.012	45.956	0.154	0.154	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.008	45.790	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.044	41.362	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.016	43.348	0.036	0.036	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.037	37.516	-0.094	-0.094	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.001	38.670	-0.253	-0.253	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.832	-0.883	39.388	-7.090	-7.090	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.018	34.316	-0.113	-0.113	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.005	34.831	-0.339	-0.339	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.001	34.796	-0.205	-0.205	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	0.000	35.847	-0.131	-0.131	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.003	32.255	-0.186	-0.186	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.004	30.608	-0.316	-0.316	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.885	0.965	30.788	7.882	7.882	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.022	31.332	0.043	0.043	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	0.000	25.906	-0.198	-0.198	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.000	26.791	-0.334	-0.334	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.894	24.774	-11.025	-11.025	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	0.006	28.115	0.338	0.338	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.005	30.851	-0.193	-0.193	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.000	32.205	0.260	0.260	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.027	34.881	0.043	0.043	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.919	33.358	-8.450	-8.450	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.013	-0.005	29.438	0.149	0.149	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.002	34.204	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.905	37.593	-7.403	-7.403	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.024	31.921	0.056	0.056	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.011	34.693	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.053	0.042	37.505	0.152	0.152	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.038	-0.033	38.671	0.173	0.173	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.015	35.901	0.092	0.092	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.024	40.534	0.187	0.187	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.011	43.032	0.160	0.160	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.020	41.570	0.129	0.129	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.045	42.724	0.120	0.120	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.022	45.615	0.124	0.124	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.004	44.077	0.097	0.097	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.062	44.067	-0.185	-0.185	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.024	38.880	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.015	40.971	-0.122	-0.122	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.786	-0.877	42.816	-6.517	-6.517	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.013	39.088	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.033	38.624	-0.191	-0.191	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.024	39.595	-0.104	-0.104	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.005	41.320	0.059	0.059	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.006	33.864	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.850	0.929	37.573	6.920	6.920	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.940	39.134	-7.006	-7.006	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.010	37.205	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.014	32.907	-0.115	-0.115	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.113	-0.053	36.296	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.055	39.234	0.163	0.163	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.048	0.038	37.072	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.025	35.367	0.239	0.239	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.081	-0.037	39.057	0.225	0.225	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.005	39.193	0.154	0.154	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.961	40.191	7.123	7.123	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.012	36.284	-0.133	-0.133	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.006	36.436	0.272	0.272	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.018	0.021	35.272	-0.292	-0.292	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.038	-0.007	34.436	-0.273	-0.273	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.018	30.443	-0.215	-0.215	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	-0.002	32.544	0.343	0.343	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.060	-0.018	27.515	0.070	0.070	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.016	31.382	0.095	0.095	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.758	-0.816	28.051	-11.200	-11.200	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.810	25.114	-11.594	-11.594	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.796	-0.880	21.410	-14.153	-14.153	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.015	25.611	-0.173	-0.173	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.030	0.020	26.626	0.362	0.362	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.004	29.282	0.167	0.167	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.012	29.728	0.198	0.198	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.729	-0.800	27.653	-10.919	-10.919	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	-0.001	31.045	0.135	0.135	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.017	34.196	0.202	0.202	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.918	0.954	28.667	10.445	10.445	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.025	31.611	0.308	0.308	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.039	34.965	0.164	0.164	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.034	-0.013	38.017	0.185	0.185	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.033	-0.001	37.478	0.175	0.175	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.093	-0.051	34.742	0.076	0.076	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.915	-0.950	33.848	-9.289	-9.289	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.011	-0.035	26.076	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	511	HOH	0	-0.061	-0.057	24.731	0.095	0.095	0.000	0.000	0.000	0.000
307	A	524	HOH	0	-0.005	-0.006	14.158	-0.279	-0.279	0.000	0.000	0.000	0.000
308	A	530	HOH	0	-0.031	-0.023	8.095	1.345	1.345	0.000	0.000	0.000	0.000
309	A	573	HOH	0	-0.027	-0.034	17.470	-0.102	-0.102	0.000	0.000	0.000	0.000
310	A	578	HOH	0	-0.036	-0.039	5.448	-2.025	-2.025	0.000	0.000	0.000	0.000
311	A	584	HOH	0	-0.037	-0.032	13.568	-0.516	-0.516	0.000	0.000	0.000	0.000
312	A	585	HOH	0	-0.006	-0.026	15.586	-0.218	-0.218	0.000	0.000	0.000	0.000
313	A	593	HOH	0	0.015	-0.010	20.094	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	596	HOH	0	-0.027	-0.028	40.662	0.068	0.068	0.000	0.000	0.000	0.000
315	A	598	HOH	0	-0.011	-0.011	46.103	0.021	0.021	0.000	0.000	0.000	0.000
316	A	600	HOH	0	-0.041	-0.045	18.650	-0.342	-0.342	0.000	0.000	0.000	0.000
317	A	622	HOH	0	-0.025	-0.039	26.528	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	630	HOH	0	-0.061	-0.045	25.071	0.144	0.144	0.000	0.000	0.000	0.000
319	A	631	HOH	0	-0.025	-0.033	17.995	-0.293	-0.293	0.000	0.000	0.000	0.000
320	A	632	HOH	0	-0.016	-0.009	17.348	0.377	0.377	0.000	0.000	0.000	0.000
321	A	634	HOH	0	-0.054	-0.047	26.087	0.043	0.043	0.000	0.000	0.000	0.000
322	A	637	HOH	0	-0.018	-0.028	10.934	-0.665	-0.665	0.000	0.000	0.000	0.000
323	A	644	HOH	0	-0.025	-0.049	29.730	-0.130	-0.130	0.000	0.000	0.000	0.000
324	A	649	HOH	0	-0.011	-0.012	29.722	0.085	0.085	0.000	0.000	0.000	0.000
325	A	654	HOH	0	-0.008	-0.006	18.501	0.258	0.258	0.000	0.000	0.000	0.000
326	A	658	HOH	0	0.005	-0.007	10.558	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	669	HOH	0	-0.001	-0.027	2.351	-13.668	-12.835	4.019	-1.769	-3.083	-0.018
328	A	671	HOH	0	-0.006	-0.005	27.657	0.188	0.188	0.000	0.000	0.000	0.000
329	A	672	HOH	0	-0.010	-0.013	29.773	0.127	0.127	0.000	0.000	0.000	0.000
330	A	674	HOH	0	0.030	0.022	22.798	0.165	0.165	0.000	0.000	0.000	0.000
331	A	680	HOH	0	-0.004	-0.008	9.039	0.546	0.546	0.000	0.000	0.000	0.000
332	A	688	HOH	0	-0.005	-0.009	31.951	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	692	HOH	0	-0.019	-0.015	47.070	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	696	HOH	0	-0.008	-0.004	23.736	0.109	0.109	0.000	0.000	0.000	0.000
335	A	699	HOH	0	0.033	0.020	44.385	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	702	HOH	0	-0.004	-0.046	7.190	0.507	0.507	0.000	0.000	0.000	0.000
337	A	703	HOH	0	0.003	-0.004	42.022	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	716	HOH	0	0.002	-0.005	29.988	-0.067	-0.067	0.000	0.000	0.000	0.000
339	A	775	HOH	0	-0.041	-0.050	7.526	-1.537	-1.537	0.000	0.000	0.000	0.000
340	A	809	HOH	0	-0.024	-0.019	21.539	0.044	0.044	0.000	0.000	0.000	0.000
341	A	825	HOH	0	-0.026	-0.025	45.938	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:T0Y )