FMO DATABASE

FMODB ID: 2K39R

Calculation Name: 5RGH-A-Xray108

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: 2020-06-05

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 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	-4495789.193894
FMO2-HF: Nuclear repulsion	4370526.995776
FMO2-HF: Total energy	-125262.198118
FMO2-MP2: Total energy	-125613.750363

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.
-50.786	-22.556	23.242	-13.285	-38.182	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.
-50.786	-22.556	23.242	-13.285	-38.182	-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 : -0.009

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	0.012	0.006	40.519	0.002	0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.060	-0.022	37.369	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.007	-0.007	31.344	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.948	0.959	29.807	0.055	0.055	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.959	23.752	0.039	0.039	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.005	26.707	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.018	22.806	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	-0.005	23.586	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.009	24.583	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	-0.002	21.748	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.040	23.017	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.924	24.839	0.154	0.154	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.028	18.742	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.905	20.457	-0.313	-0.313	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.019	21.240	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.024	20.141	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.017	14.432	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	15.179	0.054	0.054	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.038	-0.022	12.047	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.014	10.226	0.149	0.149	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.005	8.610	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	0.001	7.509	0.432	0.432	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.018	-0.001	7.135	-0.412	-0.412	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.014	6.412	0.177	0.177	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.015	2.610	-0.391	0.697	0.990	-0.670	-1.408	-0.005
26	A	26	THR	0	0.007	0.002	4.706	0.383	0.435	0.000	-0.006	-0.046	0.000
27	A	27	LEU	0	-0.040	-0.012	4.928	-0.439	-0.254	0.001	-0.021	-0.164	0.000
28	A	28	ASN	0	-0.067	-0.036	8.208	0.547	0.547	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.014	10.895	-0.187	-0.187	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.007	13.548	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.000	-0.006	16.430	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.009	19.738	0.045	0.045	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.876	22.278	-0.254	-0.254	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.876	-0.920	23.679	-0.322	-0.322	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.007	18.682	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.013	14.770	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.021	-0.017	14.580	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	-0.002	9.427	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.026	5.961	0.268	0.268	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.830	0.895	7.202	-1.098	-1.098	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.046	2.520	-7.425	-3.048	3.115	-1.896	-5.596	-0.010
42	A	42	VAL	0	0.026	0.006	2.744	-6.138	-4.611	0.360	-0.698	-1.188	-0.010
43	A	43	ILE	0	-0.058	-0.041	5.014	-0.085	0.041	0.000	-0.006	-0.120	0.000
44	A	44	CYS	0	-0.089	-0.035	2.497	1.133	1.846	0.395	-0.211	-0.898	0.001
45	A	45	THR	0	0.012	-0.003	2.681	-5.542	-4.037	1.648	-1.205	-1.948	-0.017
46	A	46	SER	0	-0.007	-0.028	2.929	-2.893	-0.309	0.831	-1.128	-2.287	0.005
47	A	47	GLU	-1	-0.851	-0.922	3.624	0.838	0.977	0.038	0.210	-0.386	0.002
48	A	48	ASP	-1	-0.795	-0.890	4.966	-1.018	-1.018	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.034	-0.004	2.390	-8.024	-4.620	7.941	-2.516	-8.829	0.021
50	A	50	LEU	0	0.004	0.020	5.033	-0.188	0.005	0.000	-0.006	-0.187	0.000
51	A	51	ASN	0	-0.096	-0.052	7.090	-0.192	-0.192	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.042	6.168	-0.179	-0.179	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.012	-0.015	9.458	0.107	0.107	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.034	4.589	-0.897	-0.800	0.000	-0.004	-0.093	0.000
55	A	55	GLU	-1	-0.824	-0.905	10.871	-0.372	-0.372	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.873	-0.925	13.938	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.047	7.497	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.005	11.276	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.020	12.518	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.938	13.065	0.338	0.338	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.865	0.957	8.258	1.541	1.541	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	0.003	13.961	0.113	0.113	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.046	0.019	15.629	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.046	0.041	16.719	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.020	12.875	0.050	0.050	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.006	9.948	-0.196	-0.196	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.012	12.551	0.160	0.160	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.033	13.143	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.012	15.554	0.159	0.159	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.032	17.084	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.013	19.941	0.055	0.055	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.023	19.866	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.005	21.893	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.017	17.270	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.008	19.400	0.049	0.049	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.964	19.653	0.284	0.284	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.015	16.338	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.053	19.701	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.005	20.108	0.048	0.048	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.006	14.541	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.001	0.015	16.411	0.079	0.079	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.028	12.118	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.029	0.028	14.193	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.021	12.688	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.000	-0.003	7.277	0.050	0.050	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.013	8.549	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.024	9.428	0.064	0.064	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.953	12.827	0.287	0.287	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.019	12.626	0.030	0.030	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.893	0.954	16.729	0.338	0.338	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.006	19.161	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.883	-0.946	21.756	-0.308	-0.308	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.023	24.440	0.039	0.039	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.000	24.568	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.013	22.877	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	0.002	25.545	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.871	0.937	25.101	0.335	0.335	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.026	24.887	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.007	24.447	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.890	0.913	26.797	0.123	0.123	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.044	22.498	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.974	24.100	0.118	0.118	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.011	19.438	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.007	20.434	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.902	14.173	-0.172	-0.172	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.020	17.786	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.017	19.428	0.033	0.033	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.033	0.018	19.794	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	-0.002	20.821	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.017	21.829	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.034	-0.040	21.152	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.003	15.060	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.012	20.113	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.007	13.797	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.011	16.457	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.064	0.056	13.219	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.056	-0.009	12.504	0.108	0.108	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.029	9.629	-0.147	-0.147	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.002	11.427	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.017	13.034	0.087	0.087	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.017	15.292	0.113	0.113	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.019	16.049	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.090	-0.042	15.409	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.003	17.359	0.051	0.051	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.009	17.803	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.004	13.293	0.039	0.039	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.017	19.497	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.003	16.763	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.012	19.111	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.020	14.059	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.805	16.631	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.040	0.012	18.184	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.012	15.762	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.016	-0.009	14.227	0.053	0.053	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.010	11.281	0.058	0.058	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.008	12.290	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.942	12.708	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.004	13.078	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.024	13.223	0.051	0.051	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.031	-0.022	8.017	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.047	8.655	0.061	0.061	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.024	4.619	-0.839	-0.672	0.000	-0.008	-0.159	0.000
143	A	143	GLY	0	0.040	0.016	5.663	0.258	0.258	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.020	7.149	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	0.004	3.689	-1.297	-0.617	0.139	-0.185	-0.634	-0.001
146	A	146	GLY	0	0.066	0.014	6.424	0.090	0.090	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.026	9.549	0.281	0.281	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.019	11.378	0.041	0.041	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.028	14.063	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.039	16.381	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.010	19.918	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.067	-0.026	23.520	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.955	26.564	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.065	0.033	29.888	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.860	-0.917	30.753	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.029	-0.012	27.067	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.006	22.046	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	0.008	23.169	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.070	0.024	17.718	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.008	0.021	17.278	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.022	9.464	0.103	0.103	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.043	9.282	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.012	6.436	0.378	0.378	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.006	0.010	4.013	-0.744	-0.384	0.001	-0.056	-0.304	0.000
165	A	165	MET	0	-0.018	0.001	2.624	-7.193	-3.879	5.071	-2.337	-6.048	-0.003
166	A	166	GLU	-1	-0.853	-0.902	3.491	-1.323	-0.715	0.008	-0.134	-0.481	0.000
167	A	167	LEU	0	-0.016	-0.006	3.770	-0.720	-0.276	0.005	-0.141	-0.307	-0.001
168	A	168	PRO	0	0.015	0.000	5.974	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.023	7.814	0.022	0.022	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.016	8.785	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.004	9.718	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.036	7.985	0.050	0.050	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.021	6.850	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.005	7.165	0.062	0.062	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	0.001	8.174	0.066	0.066	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.829	10.704	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.020	13.123	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.929	-0.935	15.426	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	-0.001	11.425	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.025	10.942	0.176	0.176	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.029	0.001	4.427	-0.229	-0.096	0.000	-0.008	-0.125	0.000
182	A	182	TYR	0	-0.060	-0.016	10.561	-0.113	-0.113	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.017	11.574	0.094	0.094	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.012	11.859	0.025	0.025	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	-0.002	7.015	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.066	0.030	5.968	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.777	2.737	-0.913	1.260	0.438	-1.081	-1.529	0.008
188	A	188	ARG	1	0.890	0.936	3.253	-2.869	-1.819	0.075	-0.087	-1.038	0.001
189	A	189	GLN	0	0.005	0.003	2.412	-5.947	-2.191	2.113	-1.892	-3.977	-0.012
190	A	190	THR	0	-0.010	-0.013	3.091	0.864	0.324	0.073	0.808	-0.341	-0.001
191	A	191	ALA	0	-0.020	-0.015	6.011	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.026	0.021	4.192	0.038	0.133	0.000	-0.007	-0.089	0.000
193	A	193	ALA	0	-0.003	0.003	8.642	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.006	11.829	0.024	0.024	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.006	13.264	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.004	-0.014	16.842	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.880	17.747	0.094	0.094	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.037	19.610	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.008	22.583	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.001	22.064	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.035	26.172	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.008	28.896	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	0.000	25.498	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.029	28.702	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.006	30.887	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	31.862	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.014	-0.014	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.002	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.033	36.213	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.042	0.020	34.885	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.005	36.491	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.013	38.090	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	-0.003	38.946	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.040	38.096	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.028	-0.006	41.100	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.836	-0.903	38.626	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.854	0.895	41.123	0.012	0.012	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.042	-0.026	38.076	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.009	39.256	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.013	41.795	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.003	43.099	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.926	0.953	46.089	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.041	-0.012	44.990	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	-0.010	45.110	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.040	40.731	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.012	42.776	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.038	37.126	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	0.003	38.215	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.881	39.041	0.034	0.034	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.013	33.738	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.005	34.523	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.038	-0.001	34.424	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	-0.001	35.425	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	-0.004	31.679	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.012	30.573	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.961	30.373	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.020	30.441	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.007	25.256	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	-0.003	26.173	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.893	24.668	0.088	0.088	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	-0.002	27.823	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.007	30.640	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.003	31.957	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.034	34.615	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.917	33.104	0.015	0.015	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.004	28.994	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.014	33.921	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.908	37.249	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.033	31.487	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.019	34.346	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.036	37.174	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.026	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.015	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.021	40.125	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.016	42.696	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.020	40.636	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.035	-0.044	42.081	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.021	45.016	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.002	43.292	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.078	0.067	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.019	38.545	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.010	40.546	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.782	-0.875	42.352	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.017	38.218	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.045	37.902	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.022	38.852	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.010	40.238	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.003	32.970	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.938	36.522	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.946	38.152	0.030	0.030	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	0.008	35.856	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.025	31.871	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.044	35.111	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.052	38.012	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.037	35.519	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.021	33.569	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.087	-0.042	37.228	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.004	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.962	38.273	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.010	34.753	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.009	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.014	34.032	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	0.001	33.380	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.025	28.952	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.001	31.024	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.016	25.683	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.019	29.794	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.765	-0.813	26.671	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.816	23.914	0.032	0.032	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.875	20.205	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.015	24.764	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.021	0.018	26.063	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.003	28.741	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.011	29.495	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.714	-0.777	26.876	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	0.000	30.231	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.026	33.338	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.961	28.149	0.072	0.072	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.019	30.524	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.079	-0.039	34.073	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.089	-0.062	37.158	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.001	36.564	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.071	-0.043	34.069	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.958	33.261	-0.103	-0.103	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.003	-0.030	24.571	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.048	-0.043	17.165	0.015	0.015	0.000	0.000	0.000	0.000
307	A	522	HOH	0	0.007	-0.008	26.951	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.060	-0.057	25.109	0.004	0.004	0.000	0.000	0.000	0.000
309	A	540	HOH	0	-0.009	-0.026	20.164	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	542	HOH	0	-0.059	-0.050	15.709	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	562	HOH	0	-0.044	-0.031	45.763	0.000	0.000	0.000	0.000	0.000	0.000
312	A	567	HOH	0	-0.007	-0.027	15.035	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	569	HOH	0	-0.038	-0.029	10.632	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	570	HOH	0	-0.039	-0.035	15.780	0.036	0.036	0.000	0.000	0.000	0.000
315	A	574	HOH	0	-0.039	-0.045	17.610	0.000	0.000	0.000	0.000	0.000	0.000
316	A	575	HOH	0	-0.030	-0.037	17.619	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	580	HOH	0	-0.048	-0.043	25.867	0.001	0.001	0.000	0.000	0.000	0.000
318	A	585	HOH	0	-0.013	-0.018	13.476	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	587	HOH	0	-0.004	-0.001	22.435	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	596	HOH	0	0.001	-0.008	10.411	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	600	HOH	0	-0.024	-0.039	25.559	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	612	HOH	0	-0.014	-0.009	17.653	0.028	0.028	0.000	0.000	0.000	0.000
323	A	613	HOH	0	-0.017	-0.015	12.618	0.042	0.042	0.000	0.000	0.000	0.000
324	A	620	HOH	0	0.004	0.003	9.224	-0.033	-0.033	0.000	0.000	0.000	0.000
325	A	623	HOH	0	-0.044	-0.046	5.341	-0.534	-0.534	0.000	0.000	0.000	0.000
326	A	627	HOH	0	-0.015	-0.026	10.582	0.025	0.025	0.000	0.000	0.000	0.000
327	A	630	HOH	0	-0.026	-0.034	17.725	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	635	HOH	0	-0.008	-0.006	18.766	0.020	0.020	0.000	0.000	0.000	0.000
329	A	640	HOH	0	-0.003	-0.010	21.445	0.005	0.005	0.000	0.000	0.000	0.000
330	A	642	HOH	0	-0.022	-0.018	46.546	0.000	0.000	0.000	0.000	0.000	0.000
331	A	643	HOH	0	-0.026	-0.050	28.802	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.003	-0.033	6.920	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	649	HOH	0	-0.016	-0.023	26.107	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	652	HOH	0	-0.010	-0.013	28.316	0.001	0.001	0.000	0.000	0.000	0.000
335	A	653	HOH	0	-0.007	-0.008	26.643	0.003	0.003	0.000	0.000	0.000	0.000
336	A	655	HOH	0	-0.024	-0.027	12.332	0.067	0.067	0.000	0.000	0.000	0.000
337	A	665	HOH	0	-0.004	-0.003	24.738	0.006	0.006	0.000	0.000	0.000	0.000
338	A	668	HOH	0	-0.010	-0.010	28.756	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	675	HOH	0	0.021	0.019	23.045	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	692	HOH	0	-0.004	-0.009	30.773	0.000	0.000	0.000	0.000	0.000	0.000
341	A	693	HOH	0	0.031	0.023	23.165	0.008	0.008	0.000	0.000	0.000	0.000
342	A	708	HOH	0	0.034	0.020	44.143	0.000	0.000	0.000	0.000	0.000	0.000
343	A	709	HOH	0	0.004	-0.007	41.581	0.000	0.000	0.000	0.000	0.000	0.000
344	A	711	HOH	0	-0.011	-0.010	19.357	0.004	0.004	0.000	0.000	0.000	0.000
345	A	717	HOH	0	0.018	0.005	29.540	-0.001	-0.001	0.000	0.000	0.000	0.000

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