FMO DATABASE

FMODB ID: KRLN3

Calculation Name: 5RH1-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(5-chlorothiophen-2-yl)-n-(pyridin-3-yl)acetamide

ligand 3-letter code: UGV

PDB ID: 5RH1

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	366
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4576941.62814
FMO2-HF: Nuclear repulsion	4449703.744542
FMO2-HF: Total energy	-127237.883599
FMO2-MP2: Total energy	-127593.122687

3D Structure

Snapshot

Ligand structure

UGV

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.
-80.235	-61.345	48.926	-19.954	-47.856	0.009

Interactive mode: IFIE and PIEDA for fragment #366(A:1001:UGV )

Summations of interaction energy for fragment #366(A:1001:UGV )

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.
-80.235	-61.345	48.926	-19.954	-47.856	-0.009

Interaction energy analysis for fragmet #366(A:1001:UGV )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.003

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	0.001	0.005	33.757	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.051	-0.030	30.513	-0.010	-0.010	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.011	-0.014	25.255	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.956	0.971	22.407	-0.106	-0.106	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.963	16.728	-0.483	-0.483	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.016	0.006	19.815	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.025	17.543	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	-0.001	19.493	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.005	20.234	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.030	18.050	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.029	19.830	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.934	22.202	-0.336	-0.336	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.032	15.992	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.903	17.723	0.261	0.261	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.006	18.766	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.013	18.217	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.020	0.022	12.192	0.078	0.078	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	0.018	15.129	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.021	0.017	13.096	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.010	11.442	0.056	0.056	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.016	11.040	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	0.004	11.357	0.243	0.243	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	0.009	11.589	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.014	10.523	0.134	0.134	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.008	6.160	-0.640	-0.640	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.019	-0.021	8.476	0.489	0.489	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.037	-0.014	5.311	-0.617	-0.617	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.069	-0.042	7.659	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.013	10.452	0.218	0.218	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	-0.007	13.223	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.020	15.583	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.012	19.214	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.739	-0.825	21.780	0.400	0.400	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.931	24.405	0.277	0.277	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.010	19.420	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.006	15.400	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.044	-0.031	15.246	0.032	0.032	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.007	10.551	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.027	6.708	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.884	8.806	-2.621	-2.621	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.051	3.200	-4.201	-2.030	0.858	-0.655	-2.374	-0.006
42	A	42	VAL	0	0.033	0.008	6.380	-0.766	-0.766	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.040	8.047	-0.333	-0.333	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.017	7.109	0.095	0.095	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.014	8.184	-0.501	-0.501	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.036	-0.059	5.372	0.182	0.182	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.826	-0.891	5.831	-1.235	-1.235	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.899	8.406	0.194	0.194	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.008	2.744	-1.443	-1.330	4.693	-0.916	-3.890	0.006
50	A	50	LEU	0	-0.020	0.016	5.187	0.768	0.913	0.000	-0.005	-0.140	0.000
51	A	51	ASN	0	-0.052	-0.043	7.291	0.388	0.388	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.044	6.176	-0.287	-0.287	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.032	-0.029	9.440	0.228	0.228	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.033	5.569	-0.444	-0.376	0.000	-0.002	-0.065	0.000
55	A	55	GLU	-1	-0.881	-0.944	12.401	0.547	0.547	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.888	-0.930	15.801	0.327	0.327	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.044	11.074	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.007	15.033	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.024	0.026	16.555	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.934	18.215	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.883	0.962	13.751	0.120	0.120	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.000	18.562	0.054	0.054	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.047	0.030	19.658	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.036	0.029	20.479	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.015	17.402	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	0.025	13.461	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.012	15.774	0.045	0.045	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.024	15.764	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	-0.013	17.063	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.034	0.021	18.072	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.008	19.608	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.032	20.872	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.035	0.011	23.293	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.029	0.021	20.044	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.008	20.524	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.975	22.105	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	0.006	19.095	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.029	22.476	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	0.003	22.974	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.003	18.171	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.006	0.018	18.874	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.028	0.025	13.771	0.113	0.113	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.027	16.052	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.024	14.542	0.072	0.072	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.012	9.306	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.014	10.248	0.243	0.243	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.005	11.871	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.888	0.951	14.395	-0.721	-0.721	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.015	14.658	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.956	18.595	-0.269	-0.269	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.009	20.798	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.833	-0.916	23.512	0.089	0.089	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.015	25.988	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.000	25.480	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.005	-0.017	21.740	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.023	0.030	25.220	0.020	0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.954	23.635	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.027	23.982	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.010	22.810	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.878	0.907	25.585	-0.277	-0.277	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.037	-0.035	22.107	0.043	0.043	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.958	0.973	23.101	-0.527	-0.527	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.015	19.340	0.063	0.063	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.016	20.096	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.912	15.863	-1.445	-1.445	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.021	16.331	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.012	19.897	0.114	0.114	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.008	19.001	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.005	19.202	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	-0.007	20.573	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.029	17.922	0.115	0.115	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.042	-0.008	12.300	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.020	15.819	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.011	9.421	0.145	0.145	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.011	12.823	-0.218	-0.218	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.010	0.012	8.643	0.231	0.231	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.013	9.239	-0.449	-0.449	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.021	6.321	0.330	0.330	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.016	10.364	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.021	11.944	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.018	13.681	0.101	0.101	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.023	13.421	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.029	11.532	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.002	13.140	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.007	13.254	0.180	0.180	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.013	7.416	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	-0.008	14.295	0.183	0.183	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.005	11.354	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.004	14.064	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.028	13.170	0.196	0.196	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.744	0.836	13.544	-1.096	-1.096	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.008	16.231	0.121	0.121	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	0.002	14.773	0.138	0.138	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.025	-0.028	15.053	0.176	0.176	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.005	0.005	10.639	0.324	0.324	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.012	8.499	-0.408	-0.408	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.888	0.944	8.680	-0.516	-0.516	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.011	7.278	-0.182	-0.182	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.020	5.863	-0.882	-0.882	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.010	2.566	-0.953	0.580	1.148	-0.695	-1.986	0.007
141	A	141	LEU	0	0.075	0.043	2.364	-8.078	-6.744	3.808	-1.571	-3.571	-0.008
142	A	142	ASN	0	0.053	0.035	1.847	-9.880	-9.891	10.445	-3.882	-6.551	-0.022
143	A	143	GLY	0	0.044	0.025	3.638	1.355	1.678	0.035	0.137	-0.495	0.001
144	A	144	SER	0	-0.030	-0.021	3.201	0.799	2.001	0.158	-0.439	-0.921	0.004
145	A	145	CYS	0	-0.041	0.003	2.847	-3.914	-2.661	2.832	-1.075	-3.010	0.006
146	A	146	GLY	0	0.070	0.023	4.737	-1.270	-1.215	0.000	-0.013	-0.042	0.000
147	A	147	SER	0	-0.051	-0.026	7.376	-0.547	-0.547	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.011	9.123	0.479	0.479	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.004	-0.018	11.778	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.036	13.812	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.046	0.016	17.548	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.019	20.973	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.948	24.111	0.398	0.398	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.020	27.737	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.819	-0.893	28.237	0.306	0.306	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.039	0.003	25.689	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.003	20.188	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.012	21.749	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.012	16.382	0.061	0.061	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.010	15.759	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.031	0.019	7.304	-0.230	-0.230	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.039	9.124	-0.294	-0.294	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.012	-0.017	1.948	-13.911	-16.355	10.260	-3.489	-4.326	0.040
164	A	164	HIS	0	-0.006	-0.012	5.353	-0.963	-0.820	0.000	-0.021	-0.121	0.000
165	A	165	MET	0	-0.001	0.010	2.319	-2.727	0.424	5.536	-2.499	-6.187	0.006
166	A	166	GLU	-1	-0.828	-0.892	2.570	-23.496	-18.718	6.053	-2.756	-8.074	-0.025
167	A	167	LEU	0	-0.012	0.004	4.627	-1.156	-0.844	0.005	-0.093	-0.224	0.000
168	A	168	PRO	0	0.015	-0.013	7.258	-1.208	-1.208	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.044	-0.025	9.153	-0.424	-0.424	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.020	6.091	-0.207	-0.207	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.001	6.257	-0.177	-0.177	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.033	2.937	1.795	2.893	0.072	-0.302	-0.868	0.000
173	A	173	ALA	0	0.035	0.011	6.613	-1.479	-1.479	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.046	0.007	6.895	1.940	1.940	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	0.001	9.139	-0.515	-0.515	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.825	12.200	1.483	1.483	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.025	14.319	0.115	0.115	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.896	-0.906	16.286	0.816	0.816	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.006	13.190	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.033	-0.033	12.877	0.230	0.230	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.009	6.406	0.039	0.039	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.011	12.235	-0.536	-0.536	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.001	12.630	0.322	0.322	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.049	-0.024	12.958	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.002	7.902	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.016	6.773	-0.321	-0.321	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.800	3.965	3.535	3.876	0.024	-0.077	-0.289	0.000
188	A	188	ARG	1	0.856	0.923	3.916	-2.848	-2.113	0.119	-0.156	-0.698	-0.001
189	A	189	GLN	0	0.004	0.003	2.592	-4.701	-2.058	2.822	-1.791	-3.674	-0.017
190	A	190	THR	0	0.000	-0.017	3.992	-1.270	-1.428	0.058	0.352	-0.251	0.000
191	A	191	ALA	0	-0.015	-0.009	7.073	0.321	0.321	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.017	4.958	-0.461	-0.356	0.000	-0.006	-0.099	0.000
193	A	193	ALA	0	0.013	0.004	9.443	0.077	0.077	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.008	12.502	0.043	0.043	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.013	14.055	-0.202	-0.202	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.010	17.435	0.027	0.027	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.877	15.438	0.983	0.983	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.038	18.194	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.014	20.198	0.044	0.044	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.006	18.865	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.035	23.141	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.009	26.105	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.021	-0.006	21.377	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.021	24.496	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	-0.001	26.374	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.022	27.214	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.018	0.005	25.464	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.006	27.700	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.038	30.888	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.011	28.979	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.001	30.315	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.007	31.845	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.031	33.480	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.033	-0.029	31.869	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.014	34.617	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.859	-0.929	32.059	0.096	0.096	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.970	34.986	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.012	-0.008	32.090	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.008	33.161	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.022	36.383	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.033	0.017	39.001	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.962	41.541	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.023	0.002	41.188	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	0.011	41.706	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.041	37.775	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.029	0.020	40.703	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.027	0.008	35.581	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	-0.006	36.987	0.020	0.020	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.776	-0.829	38.222	0.196	0.196	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.015	30.961	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	0.006	33.065	0.017	0.017	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.043	0.002	33.515	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.029	-0.017	33.060	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.004	29.880	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.005	29.218	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.875	0.948	29.564	-0.188	-0.188	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.013	27.827	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	0.002	23.837	0.041	0.041	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.016	24.228	0.034	0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.881	-0.902	23.778	0.664	0.664	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.002	0.011	26.530	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.002	29.716	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.009	31.530	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.026	-0.040	33.772	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.923	32.776	0.394	0.394	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.006	0.008	27.653	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.010	32.019	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.923	35.337	0.282	0.282	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.046	-0.019	29.820	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.018	30.394	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.027	33.763	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.015	35.061	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.005	0.007	30.755	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.036	35.472	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.020	38.163	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.019	35.590	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.029	36.678	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.014	39.841	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.004	38.396	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.047	39.361	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.046	0.014	35.069	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.010	36.882	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.752	-0.824	38.992	0.167	0.167	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.005	0.020	33.773	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.034	34.298	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.036	0.025	35.293	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.021	35.463	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.027	-0.012	28.952	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.871	0.945	32.446	-0.184	-0.184	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.805	-0.857	34.687	0.136	0.136	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.000	31.005	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.014	28.014	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.068	-0.041	31.421	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.109	-0.063	34.420	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.034	30.949	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.019	27.628	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.105	-0.054	31.902	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.037	0.022	31.622	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.982	32.260	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.002	28.210	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	-0.001	28.459	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.024	-0.019	27.232	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	0.001	26.532	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.025	22.580	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.025	-0.007	24.465	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.009	19.993	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.009	24.591	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.762	-0.804	20.480	0.310	0.310	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.819	19.345	0.619	0.619	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.810	-0.890	15.051	0.901	0.901	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	0.002	19.652	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.002	0.000	22.334	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.009	24.737	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.002	26.577	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.713	-0.780	22.592	0.564	0.564	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.011	0.016	25.933	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.023	28.466	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.898	0.961	24.047	-0.502	-0.502	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.029	24.366	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.068	-0.040	28.699	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.053	32.079	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.004	31.366	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.044	29.927	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.925	-0.952	29.446	0.301	0.301	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	0.002	-0.029	18.787	0.024	0.024	0.000	0.000	0.000	0.000
306	A	1105	HOH	0	0.024	0.005	20.030	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	-0.051	-0.050	19.080	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	1108	HOH	0	-0.006	-0.018	18.778	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.041	-0.032	22.475	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	1111	HOH	0	-0.061	-0.059	22.711	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	1113	HOH	0	-0.004	-0.008	14.941	0.012	0.012	0.000	0.000	0.000	0.000
312	A	1117	HOH	0	-0.033	-0.041	43.123	0.003	0.003	0.000	0.000	0.000	0.000
313	A	1118	HOH	0	-0.049	-0.041	42.359	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1121	HOH	0	-0.021	-0.045	23.553	0.014	0.014	0.000	0.000	0.000	0.000
315	A	1122	HOH	0	0.000	-0.013	27.985	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	1129	HOH	0	-0.016	-0.019	23.829	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	1132	HOH	0	-0.020	-0.031	27.869	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	1134	HOH	0	-0.044	-0.041	7.005	-0.210	-0.210	0.000	0.000	0.000	0.000
319	A	1136	HOH	0	-0.026	-0.029	23.934	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	1137	HOH	0	-0.009	-0.005	22.860	0.020	0.020	0.000	0.000	0.000	0.000
321	A	1139	HOH	0	-0.036	-0.040	12.982	0.054	0.054	0.000	0.000	0.000	0.000
322	A	1140	HOH	0	-0.005	-0.009	19.944	0.018	0.018	0.000	0.000	0.000	0.000
323	A	1141	HOH	0	-0.018	-0.030	20.459	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	1143	HOH	0	-0.018	-0.013	23.437	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	1145	HOH	0	-0.014	-0.011	21.074	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	1146	HOH	0	-0.008	-0.008	17.064	0.037	0.037	0.000	0.000	0.000	0.000
327	A	1147	HOH	0	-0.023	-0.029	39.446	0.002	0.002	0.000	0.000	0.000	0.000
328	A	1149	HOH	0	-0.071	-0.053	24.463	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	1150	HOH	0	-0.037	-0.032	29.741	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	1152	HOH	0	-0.036	-0.040	41.374	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1153	HOH	0	0.010	-0.004	19.888	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	1154	HOH	0	-0.011	-0.010	43.747	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1155	HOH	0	-0.066	-0.060	38.701	0.002	0.002	0.000	0.000	0.000	0.000
334	A	1156	HOH	0	-0.043	-0.021	24.465	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	1160	HOH	0	-0.017	-0.024	20.372	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	1162	HOH	0	-0.055	-0.036	28.537	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	1164	HOH	0	0.001	-0.021	18.422	0.036	0.036	0.000	0.000	0.000	0.000
338	A	1165	HOH	0	0.011	-0.002	22.437	0.016	0.016	0.000	0.000	0.000	0.000
339	A	1170	HOH	0	-0.006	-0.008	21.714	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	1171	HOH	0	-0.044	-0.041	43.119	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1173	HOH	0	-0.037	-0.025	21.664	0.004	0.004	0.000	0.000	0.000	0.000
342	A	1178	HOH	0	-0.020	-0.027	11.596	0.280	0.280	0.000	0.000	0.000	0.000
343	A	1179	HOH	0	-0.034	-0.031	37.117	0.007	0.007	0.000	0.000	0.000	0.000
344	A	1186	HOH	0	-0.004	-0.004	21.315	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	1191	HOH	0	-0.014	-0.016	21.561	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	1193	HOH	0	0.030	0.016	16.522	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1194	HOH	0	-0.029	-0.031	17.405	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	1195	HOH	0	-0.027	-0.028	17.409	-0.027	-0.027	0.000	0.000	0.000	0.000
349	A	1197	HOH	0	0.057	0.035	41.428	0.002	0.002	0.000	0.000	0.000	0.000
350	A	1198	HOH	0	-0.014	-0.023	27.660	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	1201	HOH	0	0.009	-0.004	11.891	0.039	0.039	0.000	0.000	0.000	0.000
352	A	1208	HOH	0	0.004	-0.001	10.476	-0.053	-0.053	0.000	0.000	0.000	0.000
353	A	1209	HOH	0	0.009	0.004	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	1216	HOH	0	0.008	-0.004	40.292	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	1217	HOH	0	-0.035	-0.031	33.686	0.004	0.004	0.000	0.000	0.000	0.000
356	A	1218	HOH	0	0.009	0.006	11.164	0.035	0.035	0.000	0.000	0.000	0.000
357	A	1224	HOH	0	-0.018	-0.014	22.803	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	1229	HOH	0	0.030	0.018	23.717	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1235	HOH	0	-0.030	-0.028	20.094	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	1250	HOH	0	-0.020	-0.022	20.654	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	1262	HOH	0	-0.009	-0.005	40.458	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	1276	HOH	0	-0.018	-0.016	20.609	0.035	0.035	0.000	0.000	0.000	0.000
363	A	1293	HOH	0	-0.031	-0.027	30.158	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	1294	HOH	0	-0.030	-0.026	20.174	0.011	0.011	0.000	0.000	0.000	0.000
365	A	1300	HOH	0	0.051	0.030	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #366(A:1001:UGV )