FMO DATABASE

FMODB ID: 4NZ5N

Calculation Name: 5RH0-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-(5-methylthiophen-2-yl)-n'-pyridin-3-ylurea

ligand 3-letter code: UH4

PDB ID: 5RH0

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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4529284.429577
FMO2-HF: Nuclear repulsion	4403211.201119
FMO2-HF: Total energy	-126073.228458
FMO2-MP2: Total energy	-126426.456839

3D Structure

Snapshot

Ligand structure

UH4

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.
-48.668	-54.542	75.233	-18.452	-50.904	-0.029

Interactive mode: IFIE and PIEDA for fragment #356(A:1001:UH4 )

Summations of interaction energy for fragment #356(A:1001:UH4 )

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.
-48.668	-54.542	75.233	-18.452	-50.904	0.029

Interaction energy analysis for fragmet #356(A:1001:UH4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.022

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	0.002	0.004	34.214	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.044	-0.016	30.990	-0.007	-0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.001	-0.012	25.891	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.961	22.631	-0.131	-0.131	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.940	0.980	17.551	-0.458	-0.458	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.004	20.553	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.021	18.005	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.007	19.979	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.002	20.561	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.008	-0.042	18.157	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.031	20.044	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.941	0.964	22.437	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.032	16.298	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.767	-0.864	18.095	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.051	-0.011	19.127	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.016	18.493	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.001	12.407	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.001	15.584	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.023	0.011	13.292	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.016	12.359	0.105	0.105	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.021	11.948	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.059	-0.016	11.281	0.290	0.290	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.001	11.807	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.021	-0.025	11.994	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.020	0.037	6.612	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.019	9.145	0.516	0.516	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.012	6.071	-0.595	-0.595	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.033	8.161	0.191	0.191	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.002	10.881	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.001	13.543	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.026	15.810	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.008	19.374	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.767	-0.882	21.951	0.088	0.088	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.919	-0.953	24.676	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.002	19.671	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.008	16.189	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	-0.027	15.343	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.001	10.721	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.032	6.954	0.106	0.106	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.826	0.895	7.999	-0.750	-0.750	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.070	-0.045	3.189	-4.123	-2.031	0.193	-0.600	-1.684	-0.004
42	A	42	VAL	0	0.008	0.001	5.541	-0.782	-0.782	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.070	-0.053	7.835	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.072	-0.017	5.459	0.394	0.394	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.040	0.037	7.206	-0.532	-0.532	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.028	-0.048	6.056	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.865	-0.924	7.138	-0.290	-0.290	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.845	-0.930	8.035	-0.322	-0.322	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	0.008	1.850	6.479	-8.455	23.831	-3.234	-5.663	0.007
50	A	50	LEU	0	-0.009	0.010	5.052	0.300	0.437	0.000	-0.003	-0.134	0.000
51	A	51	ASN	0	-0.120	-0.067	7.176	0.094	0.094	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.043	0.060	5.385	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.016	0.017	8.663	0.073	0.073	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.028	4.623	-0.272	-0.174	0.000	-0.002	-0.095	0.000
55	A	55	GLU	-1	-0.902	-0.954	11.330	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.913	-0.952	14.911	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.031	9.773	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.019	13.630	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.015	15.286	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.948	16.731	0.204	0.204	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.902	0.976	12.887	0.672	0.672	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.011	17.612	0.074	0.074	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.012	0.018	19.158	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.069	0.055	20.311	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.013	0.012	16.970	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.026	13.043	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.007	16.416	0.089	0.089	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.024	16.646	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.007	0.002	17.849	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.036	18.481	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.009	20.174	0.020	0.020	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	-0.020	21.070	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	0.000	23.494	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.031	-0.013	20.777	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.013	21.305	0.035	0.035	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.947	0.999	22.940	0.158	0.158	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.038	0.021	19.452	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.014	-0.018	22.706	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.013	22.923	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.888	0.931	17.481	0.198	0.198	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.032	-0.005	18.229	0.027	0.027	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.047	0.038	12.949	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.007	15.282	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.017	13.930	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.014	8.576	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.027	9.816	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.007	11.536	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.955	0.989	13.966	-0.125	-0.125	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	-0.031	15.062	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.947	0.991	18.690	0.058	0.058	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.004	21.433	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.904	-0.969	23.995	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.011	26.727	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.001	26.247	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.017	22.032	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.015	0.015	25.553	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.917	0.964	24.284	0.085	0.085	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.031	24.162	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	0.008	22.781	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.947	0.963	25.650	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.032	-0.017	22.218	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.981	23.045	-0.278	-0.278	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.022	19.264	0.038	0.038	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	-0.004	19.816	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.869	0.938	15.195	-0.833	-0.833	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.019	16.089	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.009	19.511	0.059	0.059	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.012	18.810	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.038	-0.001	19.460	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.034	-0.010	19.991	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.013	-0.021	18.214	0.098	0.098	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.010	12.215	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.015	16.160	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.002	9.469	0.056	0.056	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.006	12.888	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.002	-0.001	8.961	0.126	0.126	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	0.012	9.422	-0.279	-0.279	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.032	6.209	0.091	0.091	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.034	-0.020	10.819	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.018	0.006	12.537	0.086	0.086	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.009	14.271	0.124	0.124	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	-0.034	13.829	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.031	11.511	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.009	13.294	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.005	13.415	0.113	0.113	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.001	8.149	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.019	14.734	0.085	0.085	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.007	0.009	11.942	0.085	0.085	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.015	14.741	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.026	0.041	13.024	0.217	0.217	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.763	0.870	14.192	-1.084	-1.084	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.009	16.702	0.061	0.061	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	-0.004	14.744	0.075	0.075	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.033	-0.034	13.433	0.130	0.130	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.003	10.368	0.239	0.239	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	-0.008	8.855	-0.390	-0.390	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.906	0.962	9.344	-0.468	-0.468	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.043	0.018	7.720	-0.317	-0.317	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.068	-0.030	6.154	-0.590	-0.590	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.014	2.942	-1.853	-0.240	0.755	-0.651	-1.716	0.006
141	A	141	LEU	0	0.059	0.039	2.127	-7.606	-8.306	6.551	-1.897	-3.955	-0.014
142	A	142	ASN	0	0.010	0.009	2.556	-3.968	-0.718	3.590	-1.717	-5.123	-0.001
143	A	143	GLY	0	0.042	0.020	3.747	0.990	0.992	0.073	0.382	-0.457	0.002
144	A	144	SER	0	-0.017	-0.019	3.500	0.827	1.666	0.050	-0.279	-0.609	0.002
145	A	145	CYS	0	-0.070	0.034	3.038	-3.172	-1.464	1.449	-0.846	-2.311	0.008
146	A	146	GLY	0	0.064	0.023	5.089	-0.749	-0.680	0.000	-0.005	-0.064	0.000
147	A	147	SER	0	-0.051	-0.058	7.406	-0.235	-0.235	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.012	-0.002	9.052	0.341	0.341	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.011	11.698	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.029	13.620	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.042	0.010	17.373	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.013	20.885	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.921	-0.952	23.983	0.253	0.253	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.033	0.017	27.500	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.920	-0.968	28.204	0.137	0.137	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.082	-0.031	26.634	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.019	20.086	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.004	-0.022	21.626	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.021	-0.004	16.281	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.023	0.008	15.489	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.032	0.035	6.781	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.041	9.119	-0.254	-0.254	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.020	-0.001	2.030	-9.698	-9.631	6.463	-2.461	-4.069	0.019
164	A	164	HIS	0	-0.028	-0.012	5.347	-1.395	-1.195	0.000	-0.014	-0.186	0.000
165	A	165	MET	0	-0.020	-0.006	2.499	-3.941	-6.289	14.368	-3.768	-8.252	0.011
166	A	166	GLU	-1	-0.839	-0.918	1.932	-15.077	-14.582	8.955	-2.093	-7.357	0.006
167	A	167	LEU	0	-0.032	-0.010	3.827	-1.978	-0.335	0.073	-0.480	-1.237	-0.003
168	A	168	PRO	0	0.010	-0.016	5.321	-0.711	-0.711	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.027	8.145	-0.396	-0.396	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.028	6.540	-0.449	-0.449	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	0.001	6.509	-0.163	-0.163	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.010	-0.005	3.157	1.340	2.412	0.051	-0.276	-0.847	0.001
173	A	173	ALA	0	0.032	0.012	5.941	-1.563	-1.563	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.003	6.428	1.236	1.236	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	-0.003	8.741	-0.323	-0.323	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.693	-0.805	11.996	0.796	0.796	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.053	14.266	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.945	-0.962	16.177	0.346	0.346	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.008	13.087	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.064	-0.050	12.353	0.069	0.069	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.002	5.929	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.068	-0.044	11.426	-0.329	-0.329	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.005	11.247	0.269	0.269	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.026	-0.016	11.368	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.002	6.307	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.041	0.026	5.169	-0.196	-0.196	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.827	3.210	-0.108	0.684	0.037	-0.208	-0.620	-0.001
188	A	188	ARG	1	0.934	0.943	2.475	-2.743	-1.465	0.912	-0.464	-1.726	-0.006
189	A	189	GLN	0	0.001	0.000	1.942	-0.925	-1.367	7.783	-3.456	-3.885	-0.002
190	A	190	THR	0	-0.002	-0.013	2.712	2.894	-0.659	0.077	3.871	-0.395	-0.003
191	A	191	ALA	0	-0.023	-0.017	5.365	0.306	0.306	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.019	3.562	-0.367	-0.073	0.014	-0.063	-0.245	0.000
193	A	193	ALA	0	0.003	0.001	7.690	0.300	0.300	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.010	10.492	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.009	11.837	-0.162	-0.162	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.000	-0.010	15.509	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.826	-0.902	16.234	1.032	1.032	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.041	18.557	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.006	20.849	0.045	0.045	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.007	19.479	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.052	23.771	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.004	26.705	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	0.014	22.048	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.026	25.140	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.004	26.984	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.024	27.893	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.008	25.857	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	-0.003	28.289	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.023	-0.030	31.446	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.016	29.620	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.002	31.009	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.033	-0.008	32.456	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.019	34.182	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.049	-0.042	32.168	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.010	34.994	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.843	-0.921	32.759	0.130	0.130	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.979	0.964	35.509	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.006	32.692	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.018	-0.007	33.813	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.011	37.013	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.013	0.018	39.525	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.944	41.944	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.023	-0.007	41.622	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	0.002	42.345	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.017	0.015	38.476	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.019	41.444	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.027	36.103	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.018	-0.024	37.350	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.893	-0.933	38.117	0.198	0.198	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.005	31.633	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.056	0.009	33.213	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.050	0.005	33.424	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.008	33.601	0.010	0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.006	30.557	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.042	0.024	29.369	0.026	0.026	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.924	0.977	29.075	-0.221	-0.221	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.006	-0.011	28.512	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	0.001	24.145	0.028	0.028	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.005	24.728	0.041	0.041	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.882	-0.909	23.291	0.582	0.582	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.029	26.748	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.010	29.686	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.024	-0.011	31.035	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.033	33.770	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.827	-0.907	32.634	0.290	0.290	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.005	0.003	28.060	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.015	32.539	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.923	35.944	0.217	0.217	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.028	29.960	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.018	31.073	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.030	34.451	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.000	-0.010	35.550	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.001	0.005	31.580	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.008	36.249	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.025	38.935	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.023	36.008	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.034	-0.036	37.233	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.021	40.439	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.003	38.862	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.045	0.011	40.007	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.016	35.815	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.026	37.583	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.781	-0.853	39.624	0.155	0.155	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.016	34.439	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.025	34.975	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.012	35.918	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.030	-0.004	36.227	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.000	29.652	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.871	0.931	33.177	-0.181	-0.181	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.905	-0.945	35.311	0.164	0.164	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.002	31.620	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.022	29.022	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.073	-0.043	32.026	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.014	35.058	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.024	31.496	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.001	-0.005	28.660	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.029	-0.018	32.301	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.038	0.051	31.967	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.891	0.961	32.755	-0.137	-0.137	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.007	28.976	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.021	-0.003	28.985	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.019	-0.008	27.870	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.001	27.064	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.034	23.383	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.009	25.107	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.010	20.449	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.014	24.995	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.807	-0.852	21.045	0.397	0.397	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.746	-0.847	20.093	0.610	0.610	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.865	-0.936	15.805	0.920	0.920	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.010	20.201	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.003	0.013	22.905	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.008	25.279	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.004	26.998	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.762	-0.849	23.034	0.436	0.436	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.007	26.413	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.015	29.013	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.932	0.969	24.827	-0.345	-0.345	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.012	-0.014	25.220	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.046	29.347	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.068	-0.021	32.717	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.005	0.010	31.823	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.078	-0.043	30.239	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.959	29.729	0.181	0.181	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.060	-0.062	36.605	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1103	HOH	0	-0.075	-0.076	22.979	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	1104	HOH	0	-0.023	-0.042	21.274	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	1106	HOH	0	-0.010	-0.041	19.719	0.006	0.006	0.000	0.000	0.000	0.000
309	A	1108	HOH	0	-0.042	-0.053	41.479	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1109	HOH	0	-0.038	-0.042	13.526	0.085	0.085	0.000	0.000	0.000	0.000
311	A	1110	HOH	0	-0.061	-0.048	23.871	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	1114	HOH	0	-0.040	-0.026	18.272	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1116	HOH	0	-0.020	-0.012	24.975	0.013	0.013	0.000	0.000	0.000	0.000
314	A	1117	HOH	0	-0.018	-0.017	43.935	0.002	0.002	0.000	0.000	0.000	0.000
315	A	1118	HOH	0	-0.028	-0.047	23.250	0.009	0.009	0.000	0.000	0.000	0.000
316	A	1119	HOH	0	-0.013	-0.015	17.915	0.003	0.003	0.000	0.000	0.000	0.000
317	A	1121	HOH	0	-0.038	-0.033	10.121	-0.079	-0.079	0.000	0.000	0.000	0.000
318	A	1122	HOH	0	-0.027	-0.024	16.766	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	1125	HOH	0	-0.033	-0.040	6.237	-0.240	-0.240	0.000	0.000	0.000	0.000
320	A	1131	HOH	0	0.014	0.026	23.998	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	1133	HOH	0	-0.029	-0.020	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1136	HOH	0	-0.026	-0.022	24.257	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	1138	HOH	0	-0.016	-0.041	24.314	0.010	0.010	0.000	0.000	0.000	0.000
324	A	1139	HOH	0	-0.034	-0.029	21.806	0.017	0.017	0.000	0.000	0.000	0.000
325	A	1140	HOH	0	-0.044	-0.032	28.813	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	1147	HOH	0	0.010	0.011	40.532	0.002	0.002	0.000	0.000	0.000	0.000
327	A	1149	HOH	0	0.005	0.009	23.121	0.005	0.005	0.000	0.000	0.000	0.000
328	A	1152	HOH	0	-0.007	-0.011	22.138	0.021	0.021	0.000	0.000	0.000	0.000
329	A	1153	HOH	0	-0.008	-0.025	24.154	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1154	HOH	0	-0.012	-0.018	10.281	0.209	0.209	0.000	0.000	0.000	0.000
331	A	1156	HOH	0	-0.020	-0.012	21.098	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	1157	HOH	0	-0.046	-0.030	22.328	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	1158	HOH	0	-0.013	0.001	24.319	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	1160	HOH	0	-0.013	-0.006	21.039	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	1162	HOH	0	-0.013	-0.025	21.930	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	1164	HOH	0	0.018	0.009	15.668	0.034	0.034	0.000	0.000	0.000	0.000
337	A	1167	HOH	0	0.020	0.015	22.556	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	1168	HOH	0	-0.018	-0.013	44.109	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1171	HOH	0	0.028	0.025	8.914	-0.053	-0.053	0.000	0.000	0.000	0.000
340	A	1178	HOH	0	-0.032	-0.020	26.082	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1179	HOH	0	0.013	0.017	26.743	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1181	HOH	0	0.004	-0.008	27.044	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	1186	HOH	0	0.015	-0.003	41.382	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1187	HOH	0	-0.032	-0.020	28.061	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	1188	HOH	0	0.027	0.018	40.956	0.001	0.001	0.000	0.000	0.000	0.000
346	A	1189	HOH	0	0.031	-0.014	3.460	-0.107	0.347	0.008	-0.188	-0.274	0.001
347	A	1190	HOH	0	-0.029	-0.016	34.150	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1192	HOH	0	-0.037	-0.018	21.829	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	1193	HOH	0	0.007	-0.007	7.543	0.021	0.021	0.000	0.000	0.000	0.000
350	A	1197	HOH	0	-0.034	-0.030	17.888	0.011	0.011	0.000	0.000	0.000	0.000
351	A	1198	HOH	0	-0.008	-0.022	10.725	0.030	0.030	0.000	0.000	0.000	0.000
352	A	1211	HOH	0	0.009	0.000	22.770	0.005	0.005	0.000	0.000	0.000	0.000
353	A	1226	HOH	0	0.009	0.002	20.479	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	1231	HOH	0	0.032	0.030	24.993	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	1243	HOH	0	0.036	0.030	41.698	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #356(A:1001:UH4 )