FMO DATABASE

FMODB ID: P2L1R

Calculation Name: 4WTX-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WTX

Chain ID: A

ChEMBL ID:

UniProt ID: P16144

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-902565.557085
FMO2-HF: Nuclear repulsion	857725.482875
FMO2-HF: Total energy	-44840.07421
FMO2-MP2: Total energy	-44967.7612

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1569:ACE)

Summations of interaction energy for fragment #1(A:1569:ACE)

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.
-0.044	0.95	-0.012	-0.421	-0.56	-0.001

Interaction energy analysis for fragmet #1(A:1569:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.008

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].
3	A	1571	MET	0	0.017	0.011	3.822	0.802	1.796	-0.012	-0.421	-0.560	-0.001
4	A	1572	SER	0	0.078	0.072	6.048	0.131	0.131	0.000	0.000	0.000	0.000
5	A	1573	ALA	0	-0.022	0.004	6.970	0.161	0.161	0.000	0.000	0.000	0.000
6	A	1574	PRO	0	0.049	0.033	8.847	0.074	0.074	0.000	0.000	0.000	0.000
7	A	1575	GLY	0	0.032	0.027	8.788	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	1576	PRO	0	-0.089	-0.058	7.871	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	1577	LEU	0	0.020	0.035	10.110	0.012	0.012	0.000	0.000	0.000	0.000
10	A	1578	VAL	0	-0.002	0.017	13.537	0.036	0.036	0.000	0.000	0.000	0.000
11	A	1579	PHE	0	0.001	-0.001	15.643	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	1580	THR	0	0.009	0.020	19.459	0.020	0.020	0.000	0.000	0.000	0.000
13	A	1581	ALA	0	0.038	0.019	22.889	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	1582	LEU	0	-0.031	-0.012	25.459	0.005	0.005	0.000	0.000	0.000	0.000
15	A	1583	SER	0	-0.009	-0.011	28.651	0.002	0.002	0.000	0.000	0.000	0.000
16	A	1584	PRO	0	0.071	0.034	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	1585	ASP	-1	-0.778	-0.838	29.897	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	1586	SER	0	-0.037	-0.018	27.617	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	1587	LEU	0	0.032	0.029	21.588	0.006	0.006	0.000	0.000	0.000	0.000
20	A	1588	GLN	0	-0.014	-0.007	22.198	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	1589	LEU	0	-0.020	0.007	16.261	0.004	0.004	0.000	0.000	0.000	0.000
22	A	1590	SER	0	0.050	0.014	17.458	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	1591	TRP	0	-0.017	-0.006	13.297	0.000	0.000	0.000	0.000	0.000	0.000
24	A	1592	GLU	-1	-0.833	-0.912	12.483	0.076	0.076	0.000	0.000	0.000	0.000
25	A	1593	ARG	1	0.891	0.955	12.842	0.043	0.043	0.000	0.000	0.000	0.000
26	A	1594	PRO	0	-0.035	-0.003	10.323	0.036	0.036	0.000	0.000	0.000	0.000
27	A	1595	ARG	1	0.947	0.974	6.940	-0.393	-0.393	0.000	0.000	0.000	0.000
28	A	1596	ARG	1	0.868	0.923	9.079	0.554	0.554	0.000	0.000	0.000	0.000
29	A	1597	PRO	0	0.028	0.021	10.638	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	1598	ASN	0	-0.050	-0.008	12.550	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	1599	GLY	0	0.110	0.054	14.160	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	1600	ASP	-1	-0.835	-0.920	17.266	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	1601	ILE	0	-0.001	-0.017	14.680	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	1602	VAL	0	-0.005	0.003	19.113	0.023	0.023	0.000	0.000	0.000	0.000
35	A	1603	GLY	0	0.015	0.018	20.301	0.021	0.021	0.000	0.000	0.000	0.000
36	A	1604	TYR	0	-0.040	-0.020	14.667	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	1605	LEU	0	-0.046	-0.008	18.011	0.029	0.029	0.000	0.000	0.000	0.000
38	A	1606	VAL	0	0.025	0.014	17.697	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	1607	THR	0	-0.019	-0.015	18.525	0.023	0.023	0.000	0.000	0.000	0.000
40	A	1608	CYS	0	-0.027	0.007	19.155	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	1609	GLU	-1	-0.724	-0.784	20.565	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	1610	MET	0	0.021	0.022	21.904	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1611	ALA	0	0.020	-0.007	19.874	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	1612	GLN	0	-0.065	-0.032	21.259	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1613	GLY	0	-0.022	-0.002	23.635	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1614	GLY	0	-0.008	-0.012	24.464	0.008	0.008	0.000	0.000	0.000	0.000
47	A	1615	GLY	0	0.002	0.006	26.633	0.005	0.005	0.000	0.000	0.000	0.000
48	A	1616	PRO	0	-0.042	-0.010	27.099	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	1617	ALA	0	0.042	0.032	23.997	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1618	THR	0	-0.028	-0.007	24.595	0.007	0.007	0.000	0.000	0.000	0.000
51	A	1619	ALA	0	-0.001	0.002	23.178	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	1620	PHE	0	-0.005	-0.004	22.744	0.011	0.011	0.000	0.000	0.000	0.000
53	A	1621	ARG	1	0.935	0.962	22.367	0.087	0.087	0.000	0.000	0.000	0.000
54	A	1622	VAL	0	-0.007	0.004	20.934	0.012	0.012	0.000	0.000	0.000	0.000
55	A	1623	ASP	-1	-0.859	-0.884	22.796	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	1624	GLY	0	0.072	0.031	23.744	0.011	0.011	0.000	0.000	0.000	0.000
57	A	1625	ASP	-1	-0.738	-0.836	18.337	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	1626	SER	0	0.019	0.023	19.423	0.019	0.019	0.000	0.000	0.000	0.000
59	A	1627	PRO	0	-0.029	0.002	17.857	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	1628	GLU	-1	-0.847	-0.920	16.630	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1629	SER	0	-0.030	-0.017	17.843	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1630	ARG	1	0.921	0.961	19.041	0.029	0.029	0.000	0.000	0.000	0.000
63	A	1631	LEU	0	-0.020	0.018	21.485	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	1632	THR	0	0.037	0.026	23.022	0.004	0.004	0.000	0.000	0.000	0.000
65	A	1633	VAL	0	-0.038	0.001	22.230	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	1634	PRO	0	0.001	0.008	25.560	0.006	0.006	0.000	0.000	0.000	0.000
67	A	1635	GLY	0	0.022	0.001	28.120	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	1636	LEU	0	-0.063	-0.021	24.616	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1637	SER	0	0.017	0.028	28.080	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1638	GLU	-1	-0.696	-0.802	28.057	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1639	ASN	0	-0.064	-0.026	27.909	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	1640	VAL	0	-0.043	-0.010	25.799	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1641	PRO	0	0.005	0.035	21.408	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1642	TYR	0	0.013	-0.020	21.668	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	1643	LYS	1	0.864	0.939	15.889	0.175	0.175	0.000	0.000	0.000	0.000
76	A	1644	PHE	0	0.023	-0.001	16.772	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	1645	LYS	1	0.876	0.933	14.336	0.278	0.278	0.000	0.000	0.000	0.000
78	A	1646	VAL	0	0.007	0.002	13.628	0.020	0.020	0.000	0.000	0.000	0.000
79	A	1647	GLN	0	0.004	0.015	12.953	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	1648	ALA	0	0.047	0.018	13.906	0.057	0.057	0.000	0.000	0.000	0.000
81	A	1649	ARG	1	0.854	0.921	15.712	0.134	0.134	0.000	0.000	0.000	0.000
82	A	1650	THR	0	-0.023	-0.019	16.713	0.011	0.011	0.000	0.000	0.000	0.000
83	A	1651	THR	0	-0.004	-0.001	19.614	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1652	GLU	-1	-0.933	-0.959	20.094	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	1653	GLY	0	0.002	0.007	19.742	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1654	PHE	0	-0.056	-0.015	16.714	0.012	0.012	0.000	0.000	0.000	0.000
87	A	1655	GLY	0	0.012	0.012	13.240	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	1656	PRO	0	-0.094	-0.032	8.837	0.031	0.031	0.000	0.000	0.000	0.000
89	A	1657	GLU	-1	-0.823	-0.915	10.926	-0.534	-0.534	0.000	0.000	0.000	0.000
90	A	1658	ARG	1	0.803	0.927	5.208	0.039	0.039	0.000	0.000	0.000	0.000
91	A	1659	GLU	-1	-0.791	-0.869	9.965	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	1660	GLY	0	-0.031	-0.017	11.162	0.021	0.021	0.000	0.000	0.000	0.000
93	A	1661	ILE	0	-0.015	-0.004	13.798	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	1662	ILE	0	-0.015	0.006	16.935	0.020	0.020	0.000	0.000	0.000	0.000
95	A	1663	THR	0	0.031	0.017	19.786	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	1664	ILE	0	-0.038	-0.009	23.280	0.007	0.007	0.000	0.000	0.000	0.000
97	A	1665	GLU	-1	-0.786	-0.877	25.958	0.009	0.009	0.000	0.000	0.000	0.000
98	A	1666	SER	-1	-0.912	-0.928	28.720	0.012	0.012	0.000	0.000	0.000	0.000
99	A	1701	HOH	0	-0.096	-0.094	25.068	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	1702	HOH	0	-0.058	-0.068	20.290	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	1703	HOH	0	-0.018	-0.041	33.407	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1704	HOH	0	-0.047	-0.049	23.365	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	1705	HOH	0	-0.006	-0.007	24.590	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1706	HOH	0	0.031	0.026	16.620	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1707	HOH	0	-0.001	-0.017	32.025	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1708	HOH	0	-0.019	-0.003	32.896	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1709	HOH	0	0.021	0.034	23.714	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1710	HOH	0	-0.043	-0.039	19.630	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	1711	HOH	0	-0.047	-0.042	34.327	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1712	HOH	0	-0.028	-0.030	22.003	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1713	HOH	0	-0.054	-0.059	23.483	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1714	HOH	0	0.029	0.031	19.585	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1715	HOH	0	-0.054	-0.043	34.316	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1716	HOH	0	-0.048	-0.034	31.173	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1717	HOH	0	-0.040	-0.033	19.844	0.007	0.007	0.000	0.000	0.000	0.000
116	A	1718	HOH	0	-0.009	-0.014	17.369	0.010	0.010	0.000	0.000	0.000	0.000
117	A	1719	HOH	0	-0.011	-0.019	21.927	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1720	HOH	0	-0.004	-0.008	19.526	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1721	HOH	0	-0.049	-0.068	26.149	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1722	HOH	0	-0.027	-0.023	31.788	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1723	HOH	0	0.001	-0.006	18.370	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	1724	HOH	0	-0.024	-0.025	22.991	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1725	HOH	0	-0.023	-0.020	19.868	0.005	0.005	0.000	0.000	0.000	0.000
124	A	1726	HOH	0	-0.026	-0.023	13.455	0.015	0.015	0.000	0.000	0.000	0.000
125	A	1727	HOH	0	0.038	0.030	16.464	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	1728	HOH	0	-0.013	-0.011	10.139	0.012	0.012	0.000	0.000	0.000	0.000
127	A	1729	HOH	0	0.017	0.007	25.521	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1730	HOH	0	-0.015	-0.015	27.323	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1731	HOH	0	-0.015	-0.017	28.800	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1732	HOH	0	-0.027	-0.029	14.296	0.005	0.005	0.000	0.000	0.000	0.000
131	A	1733	HOH	0	-0.015	-0.015	23.276	0.003	0.003	0.000	0.000	0.000	0.000
132	A	1734	HOH	0	-0.040	-0.027	31.472	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1735	HOH	0	0.036	0.021	26.853	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1736	HOH	0	-0.011	-0.016	12.400	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1737	HOH	0	0.058	0.041	25.975	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1738	HOH	0	-0.028	-0.015	21.659	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1739	HOH	0	0.000	-0.001	13.154	0.001	0.001	0.000	0.000	0.000	0.000
138	A	1740	HOH	0	-0.045	-0.026	25.267	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1741	HOH	0	-0.032	-0.029	25.395	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	1743	HOH	0	-0.046	-0.025	19.576	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	1744	HOH	0	0.065	0.039	8.624	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	1746	HOH	0	0.007	0.002	31.815	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1748	HOH	0	-0.038	-0.022	23.029	0.004	0.004	0.000	0.000	0.000	0.000
144	A	1749	HOH	0	-0.026	-0.056	13.079	0.012	0.012	0.000	0.000	0.000	0.000
145	A	1750	HOH	0	0.030	0.035	32.561	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1753	HOH	0	-0.004	-0.005	23.115	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1756	HOH	0	-0.028	-0.036	31.533	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1757	HOH	0	-0.012	-0.006	24.477	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1761	HOH	0	-0.004	-0.014	11.750	0.052	0.052	0.000	0.000	0.000	0.000
150	A	1762	HOH	0	0.002	-0.021	26.493	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1763	HOH	0	-0.003	-0.022	12.187	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	1764	HOH	0	-0.003	0.019	16.258	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	1765	HOH	0	-0.024	-0.040	25.597	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1766	HOH	0	0.005	0.005	19.757	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1767	HOH	0	0.009	-0.013	24.305	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	1768	HOH	0	-0.009	0.006	17.942	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	1769	HOH	0	0.058	0.032	8.487	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	1770	HOH	0	-0.006	-0.012	9.317	0.046	0.046	0.000	0.000	0.000	0.000
159	A	1772	HOH	0	0.049	0.026	21.525	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	1773	HOH	0	-0.003	-0.017	14.156	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	1774	HOH	0	-0.014	-0.021	12.238	0.029	0.029	0.000	0.000	0.000	0.000
162	A	1775	HOH	0	-0.003	-0.003	7.010	0.096	0.096	0.000	0.000	0.000	0.000
163	A	1776	HOH	0	-0.025	-0.026	20.504	0.006	0.006	0.000	0.000	0.000	0.000
164	A	1777	HOH	0	-0.046	-0.046	10.554	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1778	HOH	0	-0.014	-0.023	23.093	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1779	HOH	0	-0.020	-0.015	6.543	-0.180	-0.180	0.000	0.000	0.000	0.000
167	A	1780	HOH	0	-0.006	0.005	9.893	0.047	0.047	0.000	0.000	0.000	0.000
168	A	1781	HOH	0	-0.022	-0.016	18.704	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	1782	HOH	0	0.013	0.005	24.129	0.003	0.003	0.000	0.000	0.000	0.000
170	A	1783	HOH	0	-0.059	-0.046	12.809	0.012	0.012	0.000	0.000	0.000	0.000
171	A	1784	HOH	0	-0.005	0.014	22.577	0.005	0.005	0.000	0.000	0.000	0.000
172	A	1785	HOH	0	0.005	0.005	22.126	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1786	HOH	0	0.006	0.011	32.847	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1787	HOH	0	-0.036	-0.027	32.602	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1788	HOH	0	-0.019	0.009	24.603	0.004	0.004	0.000	0.000	0.000	0.000
176	A	1789	HOH	0	0.019	-0.019	22.980	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	1790	HOH	0	0.017	0.025	13.833	0.012	0.012	0.000	0.000	0.000	0.000
178	A	1792	HOH	0	0.007	0.002	15.564	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	1793	HOH	0	-0.017	-0.043	20.711	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	1794	HOH	0	-0.048	-0.035	29.218	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1795	HOH	0	0.018	0.012	18.513	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1796	HOH	0	0.016	0.013	16.869	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	1797	HOH	0	-0.042	-0.033	31.289	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1798	HOH	0	-0.051	-0.043	13.197	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	1799	HOH	0	0.036	0.026	27.062	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1800	HOH	0	0.016	0.007	17.601	0.005	0.005	0.000	0.000	0.000	0.000
187	A	1805	HOH	0	0.029	0.021	26.651	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1806	HOH	0	0.002	-0.002	16.232	0.020	0.020	0.000	0.000	0.000	0.000
189	A	1807	HOH	0	-0.035	-0.034	23.173	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1808	HOH	0	-0.016	-0.009	17.112	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	1809	HOH	0	0.061	0.058	16.119	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	1811	HOH	0	-0.019	-0.034	23.267	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1812	HOH	0	-0.001	-0.009	14.034	0.033	0.033	0.000	0.000	0.000	0.000
194	A	1813	HOH	0	-0.033	-0.013	26.032	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1814	HOH	0	0.044	0.017	28.475	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	1815	HOH	0	0.013	0.019	6.356	-0.437	-0.437	0.000	0.000	0.000	0.000
197	A	1816	HOH	0	-0.044	-0.044	8.100	-0.183	-0.183	0.000	0.000	0.000	0.000
198	A	1817	HOH	0	-0.012	-0.005	20.845	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	1818	HOH	0	-0.019	-0.014	18.341	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	1820	HOH	0	-0.014	-0.007	15.276	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	1821	HOH	0	-0.046	-0.040	27.124	0.002	0.002	0.000	0.000	0.000	0.000
202	A	1822	HOH	0	-0.031	-0.030	14.772	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1569:ACE)