FMO DATABASE

FMODB ID: 9Y9K2

Calculation Name: 5RGH-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine

ligand 3-letter code: U0M

PDB ID: 5RGH

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	346
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4496308.920026
FMO2-HF: Nuclear repulsion	4371047.95692
FMO2-HF: Total energy	-125260.963105
FMO2-MP2: Total energy	-125612.555412

3D Structure

Snapshot

Ligand structure

U0M

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.
-52.797	-26.089	30.620	-14.853	-42.474	0.022

Interactive mode: IFIE and PIEDA for fragment #346(A:404:U0M )

Summations of interaction energy for fragment #346(A:404:U0M )

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.
-52.797	-26.089	30.62	-14.853	-42.474	-0.022

Interaction energy analysis for fragmet #346(A:404:U0M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.007

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	0.032	0.009	40.505	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.070	-0.021	37.340	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.012	-0.006	31.390	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.952	29.389	0.067	0.067	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.911	0.970	23.801	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.000	26.685	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.014	22.851	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.011	23.683	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.006	24.614	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.029	21.694	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.041	23.107	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.927	0.952	24.919	0.191	0.191	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.037	18.554	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.823	-0.895	20.406	-0.321	-0.321	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.074	-0.021	21.389	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.021	19.958	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.061	0.009	14.188	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.004	15.367	0.066	0.066	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.015	-0.008	12.070	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.015	10.264	0.133	0.133	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.020	8.734	-0.215	-0.215	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.022	0.004	7.526	0.383	0.383	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.032	-0.008	7.200	-0.387	-0.387	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.020	6.914	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.007	0.029	2.674	0.280	1.195	0.748	-0.493	-1.171	-0.003
26	A	26	THR	0	0.012	0.018	4.758	0.210	0.260	0.000	-0.004	-0.046	0.000
27	A	27	LEU	0	-0.052	-0.019	5.208	-0.286	-0.135	0.000	-0.014	-0.137	0.000
28	A	28	ASN	0	-0.062	-0.028	8.365	0.530	0.530	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.008	10.950	-0.232	-0.232	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.008	13.607	0.114	0.114	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.007	16.285	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.005	19.679	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.877	22.159	-0.323	-0.323	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.903	-0.947	23.689	-0.378	-0.378	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	0.001	18.712	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.012	14.633	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.015	14.345	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.004	9.363	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.029	5.871	0.262	0.262	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.893	7.056	-0.326	-0.326	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.055	-0.039	2.506	-8.052	-3.963	5.572	-2.501	-7.160	-0.013
42	A	42	VAL	0	0.021	0.006	2.792	-5.999	-4.505	0.278	-0.659	-1.112	-0.009
43	A	43	ILE	0	-0.055	-0.046	5.024	-0.027	0.094	0.000	-0.006	-0.114	0.000
44	A	44	CYS	0	-0.096	-0.030	2.582	1.149	1.874	0.323	-0.196	-0.852	0.000
45	A	45	THR	0	0.040	0.030	2.706	-5.797	-4.157	1.520	-1.249	-1.911	-0.017
46	A	46	SER	0	0.007	-0.014	2.918	-3.820	-0.821	0.974	-1.319	-2.653	0.006
47	A	47	GLU	-1	-0.891	-0.962	3.566	1.255	1.371	0.045	0.280	-0.441	0.002
48	A	48	ASP	-1	-0.809	-0.899	4.815	-1.181	-1.181	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.030	-0.007	2.248	-8.243	-6.219	11.942	-3.146	-10.819	0.023
50	A	50	LEU	0	0.015	0.023	5.090	-0.665	-0.447	0.000	-0.006	-0.212	0.000
51	A	51	ASN	0	-0.085	-0.032	6.964	-0.397	-0.397	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	0.059	6.310	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.021	9.506	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.032	4.748	-0.630	-0.536	0.000	-0.002	-0.091	0.000
55	A	55	GLU	-1	-0.848	-0.917	10.971	-0.561	-0.561	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.896	-0.953	14.180	-0.295	-0.295	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.045	7.552	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.008	11.180	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.029	12.592	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.856	0.935	13.079	0.442	0.442	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.887	0.962	9.182	1.425	1.425	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	-0.003	14.005	0.110	0.110	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.065	0.035	15.649	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.051	16.723	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.007	12.858	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.007	9.929	-0.179	-0.179	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.013	12.678	0.158	0.158	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.022	13.285	-0.149	-0.149	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.011	15.704	0.169	0.169	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.076	0.034	17.233	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.007	0.002	20.074	0.054	0.054	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.013	0.004	19.988	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	-0.009	22.015	0.028	0.028	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.046	-0.019	17.247	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.024	0.015	19.385	0.045	0.045	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.970	19.801	0.297	0.297	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.014	16.383	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.057	19.698	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.004	20.122	0.048	0.048	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.003	15.026	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	-0.002	16.449	0.078	0.078	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.038	12.061	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.023	0.023	13.834	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.021	12.399	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	-0.001	6.988	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.013	8.136	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.017	9.510	0.085	0.085	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.953	12.864	0.462	0.462	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.019	12.580	0.034	0.034	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.956	0.998	16.741	0.388	0.388	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.009	19.188	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.900	-0.956	21.750	-0.325	-0.325	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.019	24.423	0.042	0.042	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.002	24.548	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.028	22.688	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.003	25.528	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.955	25.787	0.322	0.322	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.021	24.691	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.001	24.264	0.026	0.026	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.912	0.944	26.681	0.163	0.163	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.029	-0.031	22.384	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.967	0.978	23.909	0.193	0.193	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.011	18.962	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.008	19.975	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.897	14.014	0.100	0.100	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.020	17.529	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.010	19.166	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.036	0.016	19.637	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	-0.003	20.655	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.031	-0.016	21.446	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.049	-0.056	20.868	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	-0.002	15.136	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.003	0.000	20.026	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.007	13.766	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.013	16.410	0.043	0.043	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.066	0.051	13.299	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	0.007	12.613	0.120	0.120	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.048	0.029	9.535	-0.145	-0.145	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	0.003	11.797	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.014	13.139	0.073	0.073	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.018	15.434	0.094	0.094	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.014	-0.022	16.210	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.081	-0.041	15.548	0.045	0.045	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.002	17.446	0.054	0.054	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.009	17.873	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	0.003	13.468	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.019	0.028	19.487	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.016	16.613	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.006	-0.004	19.041	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.030	13.882	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.822	16.430	0.082	0.082	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.012	18.257	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.010	15.508	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.020	14.065	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.018	11.187	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.006	12.243	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.910	0.957	12.675	0.037	0.037	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.009	13.099	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.058	-0.041	13.158	0.063	0.063	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.008	-0.011	7.972	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.042	8.758	0.087	0.087	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.023	4.974	-0.868	-0.692	0.000	-0.005	-0.172	0.000
143	A	143	GLY	0	0.035	0.014	5.853	0.116	0.116	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.022	7.303	-0.240	-0.240	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.036	-0.002	3.830	-1.363	-0.698	0.105	-0.167	-0.602	-0.001
146	A	146	GLY	0	0.071	0.012	6.539	0.188	0.188	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.025	9.383	0.317	0.317	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.018	11.240	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.024	13.934	0.050	0.050	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.038	16.282	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	-0.008	19.823	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.021	23.434	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.924	-0.951	26.461	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.031	29.800	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.899	-0.954	30.684	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.088	-0.039	27.887	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.001	21.913	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.008	0.012	22.927	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.052	0.007	17.615	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.004	17.215	0.016	0.016	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.016	9.297	0.084	0.084	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.044	9.142	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.024	6.329	0.304	0.304	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.022	0.002	3.558	-0.897	-0.305	0.006	-0.160	-0.439	0.001
165	A	165	MET	0	0.006	0.002	2.470	-8.397	-5.398	6.715	-2.725	-6.989	-0.004
166	A	166	GLU	-1	-0.864	-0.918	3.632	-0.738	-0.114	0.011	-0.157	-0.479	0.001
167	A	167	LEU	0	-0.030	-0.014	3.927	-0.670	-0.320	0.002	-0.092	-0.260	0.000
168	A	168	PRO	0	0.018	0.002	5.920	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.021	8.043	0.065	0.065	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.012	9.017	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	-0.002	9.855	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.049	-0.026	8.049	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.018	7.000	0.073	0.073	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.003	6.882	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.008	7.751	0.069	0.069	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.723	-0.820	10.327	-0.320	-0.320	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.024	12.672	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.950	-0.961	14.941	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	-0.002	11.014	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.013	10.641	0.101	0.101	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	-0.011	4.259	-0.258	-0.104	0.000	-0.013	-0.141	0.000
182	A	182	TYR	0	-0.070	-0.027	10.372	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.012	11.498	0.040	0.040	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.009	11.816	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.004	7.043	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.032	5.685	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.682	-0.808	2.917	-1.999	0.124	0.332	-0.958	-1.497	0.006
188	A	188	ARG	1	0.853	0.891	2.996	-2.223	-0.954	0.172	-0.233	-1.208	-0.002
189	A	189	GLN	0	0.008	0.007	2.357	-5.777	-2.112	1.781	-1.991	-3.456	-0.011
190	A	190	THR	0	-0.022	-0.020	3.002	1.555	0.859	0.094	0.969	-0.367	-0.001
191	A	191	ALA	0	-0.003	-0.007	6.055	-0.213	-0.213	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.010	4.194	0.144	0.245	0.000	-0.005	-0.096	0.000
193	A	193	ALA	0	-0.007	0.001	8.930	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.006	11.916	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.006	-0.006	13.271	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.005	-0.014	16.937	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.902	17.679	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.041	-0.064	19.484	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.011	0.004	22.439	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.002	22.030	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.002	-0.040	26.003	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.004	28.746	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	0.001	25.308	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.021	28.611	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.008	30.797	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.017	31.772	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.015	31.030	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.002	33.114	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.038	36.165	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.051	0.024	34.862	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	0.002	36.574	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.008	38.094	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.042	-0.014	38.992	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.045	37.994	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	-0.011	41.037	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.809	-0.887	38.636	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.881	0.907	41.143	0.028	0.028	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.061	-0.029	38.105	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	-0.003	39.223	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.016	41.810	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	0.009	42.749	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.948	46.051	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.010	44.778	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.004	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.031	40.599	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.023	42.724	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.038	37.215	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.010	38.316	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.823	-0.874	39.147	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.022	0.005	33.637	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.048	0.005	34.468	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.047	-0.003	34.449	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	0.000	35.254	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.007	31.532	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.013	30.560	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.891	0.963	30.249	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.023	30.378	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.019	0.006	25.068	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.010	26.043	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.888	24.674	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.002	0.009	27.844	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.029	-0.010	30.789	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.011	31.947	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.026	34.644	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.908	32.965	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.017	-0.010	28.894	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.025	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.825	-0.905	36.953	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.028	31.221	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.048	-0.024	34.115	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.033	36.936	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.022	38.112	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.012	35.453	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.016	39.969	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.017	42.455	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.021	40.349	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.035	41.963	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.024	44.979	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.007	42.985	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.050	43.522	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.019	38.461	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.020	40.380	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.885	42.192	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.016	38.158	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.036	37.761	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.021	38.733	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	-0.010	40.395	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	-0.004	32.938	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.893	0.928	36.465	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.926	-0.980	38.067	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.011	35.862	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.022	31.921	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.035	35.088	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.033	-0.017	37.997	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.024	35.577	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.018	34.107	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.026	37.322	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.003	37.460	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.962	38.447	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.006	-0.016	35.355	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.006	34.895	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.005	34.078	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.009	33.440	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.013	29.296	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.012	31.193	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.021	25.825	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.007	-0.012	29.839	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.817	26.589	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.831	23.863	-0.057	-0.057	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.814	-0.897	20.036	-0.125	-0.125	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.038	-0.014	24.698	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.042	26.007	0.009	0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.004	28.602	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.012	29.437	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.765	-0.838	26.756	-0.130	-0.130	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	0.000	30.168	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.014	33.277	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.934	0.967	28.140	0.134	0.134	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.022	0.000	30.855	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.041	33.977	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.027	37.044	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.005	0.009	36.452	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.064	-0.039	33.828	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.945	-0.964	33.134	-0.137	-0.137	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.033	-0.080	24.895	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.052	-0.051	16.705	0.011	0.011	0.000	0.000	0.000	0.000
307	A	522	HOH	0	-0.021	-0.031	26.533	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.060	-0.062	24.786	0.005	0.005	0.000	0.000	0.000	0.000
309	A	540	HOH	0	-0.011	-0.042	20.165	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	542	HOH	0	-0.073	-0.055	15.934	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	562	HOH	0	-0.052	-0.043	45.632	0.000	0.000	0.000	0.000	0.000	0.000
312	A	567	HOH	0	0.001	-0.017	15.110	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	569	HOH	0	-0.055	-0.050	10.459	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	570	HOH	0	-0.046	-0.050	15.506	0.033	0.033	0.000	0.000	0.000	0.000
315	A	574	HOH	0	-0.028	-0.035	17.559	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	575	HOH	0	-0.008	-0.017	17.785	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	580	HOH	0	-0.052	-0.034	26.061	0.001	0.001	0.000	0.000	0.000	0.000
318	A	585	HOH	0	0.012	0.011	13.862	0.001	0.001	0.000	0.000	0.000	0.000
319	A	587	HOH	0	-0.006	-0.012	22.278	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	596	HOH	0	0.006	0.013	10.181	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	600	HOH	0	-0.010	-0.016	25.493	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	612	HOH	0	-0.039	-0.028	17.825	0.027	0.027	0.000	0.000	0.000	0.000
323	A	613	HOH	0	-0.025	-0.023	12.457	0.027	0.027	0.000	0.000	0.000	0.000
324	A	620	HOH	0	0.038	0.020	9.101	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	623	HOH	0	-0.032	-0.032	4.625	-0.514	-0.464	0.000	-0.001	-0.049	0.000
326	A	627	HOH	0	-0.011	-0.018	10.464	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	630	HOH	0	0.009	0.012	17.323	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	635	HOH	0	0.033	0.018	19.537	0.020	0.020	0.000	0.000	0.000	0.000
329	A	640	HOH	0	0.013	0.011	21.294	0.006	0.006	0.000	0.000	0.000	0.000
330	A	642	HOH	0	-0.007	-0.008	46.367	0.000	0.000	0.000	0.000	0.000	0.000
331	A	643	HOH	0	-0.007	-0.023	28.667	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.016	-0.019	7.274	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	649	HOH	0	-0.014	-0.013	26.273	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	652	HOH	0	0.021	0.016	28.956	0.002	0.002	0.000	0.000	0.000	0.000
335	A	653	HOH	0	-0.004	-0.015	26.572	0.005	0.005	0.000	0.000	0.000	0.000
336	A	655	HOH	0	-0.021	-0.020	12.557	0.066	0.066	0.000	0.000	0.000	0.000
337	A	665	HOH	0	-0.016	-0.011	24.721	0.011	0.011	0.000	0.000	0.000	0.000
338	A	668	HOH	0	0.000	0.003	28.891	0.002	0.002	0.000	0.000	0.000	0.000
339	A	675	HOH	0	0.018	0.017	22.920	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	692	HOH	0	0.005	0.006	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	693	HOH	0	0.033	0.023	23.354	0.008	0.008	0.000	0.000	0.000	0.000
342	A	708	HOH	0	0.034	0.019	43.704	0.000	0.000	0.000	0.000	0.000	0.000
343	A	709	HOH	0	0.027	0.016	42.283	0.000	0.000	0.000	0.000	0.000	0.000
344	A	711	HOH	0	0.004	0.006	19.709	0.001	0.001	0.000	0.000	0.000	0.000
345	A	717	HOH	0	0.023	0.014	28.783	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #346(A:404:U0M )