FMO DATABASE

FMODB ID: P3JGL

Calculation Name: 1GP0-A-Xray18

Preferred Name: Insulin-like growth factor II receptor

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1GP0

Chain ID: A

ChEMBL ID: CHEMBL3240

UniProt ID: P11717

Base Structure: X-ray

Registration Date: 2018-06-04

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	249
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1440656.228212
FMO2-HF: Nuclear repulsion	1378616.425391
FMO2-HF: Total energy	-62039.802821
FMO2-MP2: Total energy	-62210.30006

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:1514:ACE)

Summations of interaction energy for fragment #1(A:1514: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.
-1.204	1.144	0.446	-1.233	-1.565	0

Interaction energy analysis for fragmet #1(A:1514:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.024

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

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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	1553	CYS	0	-0.038	-0.023	3.818	0.881	2.013	-0.014	-0.481	-0.638	-0.002
4	A	1517	GLN	0	0.021	0.016	4.175	0.312	0.453	-0.001	-0.025	-0.115	0.000
5	A	1518	VAL	0	-0.074	-0.040	5.447	0.451	0.451	0.000	0.000	0.000	0.000
6	A	1519	THR	0	0.061	0.027	7.957	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	1520	ASN	0	0.012	0.004	10.685	0.088	0.088	0.000	0.000	0.000	0.000
8	A	1521	PRO	0	-0.023	-0.033	13.498	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	1522	SER	0	-0.038	-0.014	15.129	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	1523	THR	0	-0.034	-0.064	17.083	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	1524	GLY	0	0.002	0.019	14.264	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	1525	HIS	0	-0.019	0.019	13.664	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	1526	LEU	0	-0.023	-0.015	7.387	0.056	0.056	0.000	0.000	0.000	0.000
14	A	1527	PHE	0	-0.050	-0.013	10.522	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	1528	ASP	-1	-0.721	-0.856	9.092	-0.891	-0.891	0.000	0.000	0.000	0.000
16	A	1529	LEU	0	-0.027	-0.013	9.414	0.094	0.094	0.000	0.000	0.000	0.000
17	A	1530	SER	0	-0.017	-0.026	8.689	0.077	0.077	0.000	0.000	0.000	0.000
18	A	1531	SER	0	-0.008	0.020	10.561	0.057	0.057	0.000	0.000	0.000	0.000
19	A	1532	LEU	0	-0.008	-0.004	13.506	0.067	0.067	0.000	0.000	0.000	0.000
20	A	1533	SER	0	-0.075	-0.040	10.766	0.005	0.005	0.000	0.000	0.000	0.000
21	A	1534	GLY	0	0.039	0.019	12.789	0.063	0.063	0.000	0.000	0.000	0.000
22	A	1535	ARG	1	0.834	0.900	14.606	0.268	0.268	0.000	0.000	0.000	0.000
23	A	1536	ALA	0	0.046	0.058	17.148	0.033	0.033	0.000	0.000	0.000	0.000
24	A	1537	GLY	0	0.006	0.014	17.944	0.028	0.028	0.000	0.000	0.000	0.000
25	A	1538	PHE	0	0.022	0.008	16.566	0.020	0.020	0.000	0.000	0.000	0.000
26	A	1539	THR	0	0.006	-0.005	21.327	0.007	0.007	0.000	0.000	0.000	0.000
27	A	1540	ALA	0	-0.002	0.011	23.197	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1541	ALA	0	0.023	0.019	25.055	0.004	0.004	0.000	0.000	0.000	0.000
29	A	1542	TYR	0	0.015	0.010	28.027	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1543	SER	0	-0.041	-0.027	29.780	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1544	GLU	-1	-0.837	-0.930	33.366	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	1545	LYS	1	0.908	0.952	35.413	0.044	0.044	0.000	0.000	0.000	0.000
33	A	1546	GLY	0	-0.021	0.010	32.153	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	1547	LEU	0	-0.002	0.013	26.421	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	1548	VAL	0	-0.015	0.000	22.223	0.006	0.006	0.000	0.000	0.000	0.000
36	A	1549	TYR	0	0.015	0.007	22.367	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1550	MET	0	-0.015	-0.022	17.871	0.015	0.015	0.000	0.000	0.000	0.000
38	A	1551	SER	0	0.032	0.026	14.781	0.011	0.011	0.000	0.000	0.000	0.000
39	A	1552	ILE	0	-0.007	0.020	11.126	0.042	0.042	0.000	0.000	0.000	0.000
40	A	1554	GLY	0	-0.003	-0.005	9.042	-0.176	-0.176	0.000	0.000	0.000	0.000
41	A	1555	GLU	-1	-0.832	-0.904	11.626	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	1556	ASN	0	0.051	0.007	15.230	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	1557	GLU	-1	-0.843	-0.909	18.284	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	1558	ASN	0	-0.033	0.002	21.061	0.025	0.025	0.000	0.000	0.000	0.000
45	A	1566	CYS	0	-0.100	-0.017	19.473	0.034	0.034	0.000	0.000	0.000	0.000
46	A	1560	PRO	0	0.041	0.023	22.296	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	1561	PRO	0	0.080	0.050	19.973	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	1562	GLY	0	0.051	0.031	16.027	0.025	0.025	0.000	0.000	0.000	0.000
49	A	1563	VAL	0	-0.040	-0.015	15.995	0.010	0.010	0.000	0.000	0.000	0.000
50	A	1564	GLY	0	0.013	0.016	15.430	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	1565	ALA	0	0.035	0.010	16.268	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	1567	PHE	0	0.048	0.025	23.095	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	1568	GLY	0	0.052	0.007	26.650	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1569	GLN	0	-0.008	0.019	28.133	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1570	THR	0	0.001	-0.025	29.578	0.000	0.000	0.000	0.000	0.000	0.000
56	A	1571	ARG	1	0.854	0.904	26.175	0.081	0.081	0.000	0.000	0.000	0.000
57	A	1572	ILE	0	-0.024	-0.003	25.516	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	1573	SER	0	0.018	-0.010	20.946	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	1574	VAL	0	-0.004	0.002	20.973	0.012	0.012	0.000	0.000	0.000	0.000
60	A	1575	GLY	0	0.027	0.005	18.190	0.008	0.008	0.000	0.000	0.000	0.000
61	A	1576	LYS	1	0.860	0.932	15.585	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	1577	ALA	0	0.042	0.037	12.267	0.023	0.023	0.000	0.000	0.000	0.000
63	A	1578	ASN	0	-0.079	-0.039	9.037	0.084	0.084	0.000	0.000	0.000	0.000
64	A	1579	LYS	1	0.984	0.992	2.764	-0.977	-0.385	0.298	-0.344	-0.547	0.004
65	A	1580	ARG	1	0.869	0.948	4.791	-0.498	-0.495	-0.001	-0.005	0.003	0.000
66	A	1581	LEU	0	0.052	0.050	5.797	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	1582	ARG	1	0.840	0.891	7.436	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	1583	TYR	0	0.036	0.020	10.196	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	1584	VAL	0	-0.026	-0.015	12.881	0.043	0.043	0.000	0.000	0.000	0.000
70	A	1585	ASP	-1	-0.811	-0.895	16.402	0.066	0.066	0.000	0.000	0.000	0.000
71	A	1586	GLN	0	-0.048	-0.014	18.040	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	1587	VAL	0	-0.009	0.030	16.375	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	1588	LEU	0	0.031	0.027	11.890	0.032	0.032	0.000	0.000	0.000	0.000
74	A	1589	GLN	0	0.001	-0.003	12.313	0.003	0.003	0.000	0.000	0.000	0.000
75	A	1590	LEU	0	-0.021	0.015	8.686	0.055	0.055	0.000	0.000	0.000	0.000
76	A	1591	VAL	0	0.006	-0.008	12.083	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	1592	TYR	0	-0.060	-0.031	11.347	0.020	0.020	0.000	0.000	0.000	0.000
78	A	1593	LYS	1	0.912	0.951	14.810	-0.179	-0.179	0.000	0.000	0.000	0.000
79	A	1594	ASP	-1	-0.826	-0.907	17.444	0.078	0.078	0.000	0.000	0.000	0.000
80	A	1595	GLY	0	0.058	0.048	19.913	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	1596	SER	0	-0.019	-0.012	21.731	0.009	0.009	0.000	0.000	0.000	0.000
82	A	1597	PRO	0	0.069	0.023	25.443	0.003	0.003	0.000	0.000	0.000	0.000
83	A	1634	CYS	0	-0.099	-0.002	25.802	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	1599	PRO	0	0.036	0.016	29.234	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1600	SER	0	-0.036	-0.014	31.910	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1601	LYS	1	0.870	0.945	30.887	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	1602	SER	0	0.078	0.044	31.215	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1603	GLY	0	0.017	0.025	30.517	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1604	LEU	0	-0.027	0.013	26.607	0.006	0.006	0.000	0.000	0.000	0.000
90	A	1605	SER	0	0.015	-0.001	23.266	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	1606	TYR	0	-0.046	-0.048	23.345	0.005	0.005	0.000	0.000	0.000	0.000
92	A	1607	LYS	1	0.868	0.951	19.005	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	1608	SER	0	0.025	0.004	18.058	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	1609	VAL	0	-0.053	-0.020	16.884	0.009	0.009	0.000	0.000	0.000	0.000
95	A	1610	ILE	0	0.005	0.002	14.704	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	1611	SER	0	0.003	-0.014	15.143	0.013	0.013	0.000	0.000	0.000	0.000
97	A	1612	PHE	0	-0.004	-0.006	13.045	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	1613	VAL	0	0.003	-0.002	16.953	0.020	0.020	0.000	0.000	0.000	0.000
99	A	1646	CYS	0	-0.108	-0.026	16.903	0.015	0.015	0.000	0.000	0.000	0.000
100	A	1615	ARG	1	0.914	0.944	20.915	0.079	0.079	0.000	0.000	0.000	0.000
101	A	1616	PRO	0	0.010	-0.011	23.490	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	1617	GLU	-1	-0.915	-0.948	25.051	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	1618	ALA	0	0.004	-0.014	24.184	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1619	GLY	0	0.010	0.020	25.420	0.009	0.009	0.000	0.000	0.000	0.000
105	A	1620	PRO	0	-0.021	0.001	27.467	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	1621	THR	0	-0.006	0.008	27.456	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	1622	ASN	0	0.012	0.024	21.884	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	1623	ARG	1	0.902	0.963	22.385	0.080	0.080	0.000	0.000	0.000	0.000
109	A	1624	PRO	0	-0.002	0.011	19.687	0.013	0.013	0.000	0.000	0.000	0.000
110	A	1625	MET	0	0.007	0.010	21.803	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1626	LEU	0	-0.049	-0.020	23.516	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1627	ILE	0	-0.016	-0.003	24.354	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1628	SER	0	0.009	-0.030	26.048	0.004	0.004	0.000	0.000	0.000	0.000
114	A	1629	LEU	0	0.007	0.014	26.016	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1630	ASP	-1	-0.818	-0.882	26.888	0.026	0.026	0.000	0.000	0.000	0.000
116	A	1631	LYS	1	0.936	0.925	28.257	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1632	GLN	0	0.016	-0.004	30.798	0.003	0.003	0.000	0.000	0.000	0.000
118	A	1633	THR	0	0.007	0.017	26.025	0.004	0.004	0.000	0.000	0.000	0.000
119	A	1635	THR	0	0.044	0.020	21.610	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1636	LEU	0	-0.040	-0.011	22.366	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1637	PHE	0	0.002	-0.005	21.387	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1638	PHE	0	0.057	0.011	19.458	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	1639	SER	0	-0.006	0.023	20.109	0.008	0.008	0.000	0.000	0.000	0.000
124	A	1640	TRP	0	0.050	0.000	17.329	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	1641	HIS	0	0.011	0.048	19.531	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	1642	THR	0	0.032	-0.010	17.163	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	1643	PRO	0	0.120	0.063	19.901	0.006	0.006	0.000	0.000	0.000	0.000
128	A	1644	LEU	0	0.026	0.016	14.830	0.003	0.003	0.000	0.000	0.000	0.000
129	A	1645	ALA	0	-0.016	0.000	15.376	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	1647	GLU	-1	-0.686	-0.794	17.754	0.009	0.009	0.000	0.000	0.000	0.000
131	A	1648	NME	0	-0.032	-0.006	19.173	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	3001	SO4	-2	-1.665	-1.824	27.288	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	2034	HOH	0	-0.044	-0.045	4.395	0.318	0.342	-0.001	-0.002	-0.021	0.000
134	A	2035	HOH	0	0.006	-0.004	2.924	-1.623	-1.192	0.165	-0.368	-0.229	-0.002
135	A	2036	HOH	0	0.029	0.029	6.524	0.110	0.110	0.000	0.000	0.000	0.000
136	A	2037	HOH	0	-0.002	0.000	7.864	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	2039	HOH	0	0.010	0.023	20.283	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	2040	HOH	0	-0.010	-0.010	17.604	0.009	0.009	0.000	0.000	0.000	0.000
139	A	2041	HOH	0	-0.035	-0.022	18.152	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	2042	HOH	0	-0.029	-0.018	21.367	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	2043	HOH	0	-0.033	-0.028	16.956	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	2044	HOH	0	-0.050	-0.038	12.595	0.008	0.008	0.000	0.000	0.000	0.000
143	A	2045	HOH	0	0.037	0.022	14.467	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	2046	HOH	0	-0.010	-0.007	12.551	0.032	0.032	0.000	0.000	0.000	0.000
145	A	2047	HOH	0	-0.019	-0.019	12.878	0.002	0.002	0.000	0.000	0.000	0.000
146	A	2048	HOH	0	-0.011	-0.011	17.705	0.010	0.010	0.000	0.000	0.000	0.000
147	A	2049	HOH	0	-0.004	-0.008	15.262	0.010	0.010	0.000	0.000	0.000	0.000
148	A	2050	HOH	0	-0.007	-0.010	16.540	0.010	0.010	0.000	0.000	0.000	0.000
149	A	2052	HOH	0	0.007	0.011	22.341	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	2053	HOH	0	-0.012	-0.020	19.874	0.003	0.003	0.000	0.000	0.000	0.000
151	A	2054	HOH	0	-0.033	-0.020	20.976	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	2055	HOH	0	-0.012	-0.011	21.937	0.006	0.006	0.000	0.000	0.000	0.000
153	A	2056	HOH	0	-0.029	-0.023	27.128	0.003	0.003	0.000	0.000	0.000	0.000
154	A	2057	HOH	0	0.030	0.021	28.097	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	2059	HOH	0	0.035	0.014	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	2060	HOH	0	-0.040	-0.033	31.395	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2061	HOH	0	-0.016	-0.015	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	2062	HOH	0	0.007	0.004	30.296	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	2063	HOH	0	-0.035	-0.027	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2066	HOH	0	0.015	0.006	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	2067	HOH	0	0.028	0.029	28.273	0.001	0.001	0.000	0.000	0.000	0.000
162	A	2068	HOH	0	0.003	-0.004	29.543	0.002	0.002	0.000	0.000	0.000	0.000
163	A	2069	HOH	0	0.029	0.021	10.933	0.044	0.044	0.000	0.000	0.000	0.000
164	A	2072	HOH	0	0.037	0.024	12.618	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2073	HOH	0	-0.040	-0.034	13.080	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	2074	HOH	0	-0.051	-0.040	17.404	0.010	0.010	0.000	0.000	0.000	0.000
167	A	2075	HOH	0	-0.007	-0.006	19.243	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	2076	HOH	0	-0.049	-0.029	22.618	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	2077	HOH	0	-0.045	-0.036	22.431	0.008	0.008	0.000	0.000	0.000	0.000
170	A	2078	HOH	0	-0.033	-0.031	24.748	0.004	0.004	0.000	0.000	0.000	0.000
171	A	2079	HOH	0	-0.030	-0.020	25.785	0.004	0.004	0.000	0.000	0.000	0.000
172	A	2080	HOH	0	-0.027	-0.018	21.479	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2081	HOH	0	-0.034	-0.027	18.176	0.007	0.007	0.000	0.000	0.000	0.000
174	A	2082	HOH	0	-0.066	-0.041	13.294	0.009	0.009	0.000	0.000	0.000	0.000
175	A	2083	HOH	0	0.022	0.016	36.829	0.001	0.001	0.000	0.000	0.000	0.000
176	A	2086	HOH	0	0.005	-0.015	33.575	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	2087	HOH	0	-0.016	-0.007	33.065	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	2089	HOH	0	0.041	0.034	30.110	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	2090	HOH	0	-0.013	-0.005	31.223	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	2091	HOH	0	0.029	0.028	30.271	0.000	0.000	0.000	0.000	0.000	0.000
181	A	2092	HOH	0	-0.005	0.000	20.837	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	2093	HOH	0	0.031	0.017	25.457	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	2095	HOH	0	0.039	0.029	17.204	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	2096	HOH	0	0.008	0.002	13.920	0.017	0.017	0.000	0.000	0.000	0.000
185	A	2097	HOH	0	-0.036	-0.022	12.188	0.029	0.029	0.000	0.000	0.000	0.000
186	A	2098	HOH	0	0.020	0.005	9.926	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	2099	HOH	0	0.051	0.025	6.923	0.060	0.060	0.000	0.000	0.000	0.000
188	A	2100	HOH	0	-0.013	-0.027	13.208	0.025	0.025	0.000	0.000	0.000	0.000
189	A	2101	HOH	0	-0.028	-0.013	4.465	0.155	0.180	0.000	-0.008	-0.018	0.000
190	A	2102	HOH	0	-0.030	-0.023	7.699	0.087	0.087	0.000	0.000	0.000	0.000
191	A	2104	HOH	0	-0.035	-0.019	11.279	0.036	0.036	0.000	0.000	0.000	0.000
192	A	2105	HOH	0	-0.009	-0.012	11.522	0.022	0.022	0.000	0.000	0.000	0.000
193	A	2106	HOH	0	0.007	0.007	18.333	0.009	0.009	0.000	0.000	0.000	0.000
194	A	2107	HOH	0	-0.026	-0.021	13.991	0.016	0.016	0.000	0.000	0.000	0.000
195	A	2108	HOH	0	0.058	0.032	10.637	0.011	0.011	0.000	0.000	0.000	0.000
196	A	2109	HOH	0	0.010	-0.010	19.454	0.004	0.004	0.000	0.000	0.000	0.000
197	A	2111	HOH	0	-0.025	-0.024	19.373	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	2112	HOH	0	0.011	0.010	18.153	0.002	0.002	0.000	0.000	0.000	0.000
199	A	2114	HOH	0	-0.033	-0.027	21.465	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2117	HOH	0	0.011	0.006	19.429	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	2118	HOH	0	-0.009	-0.012	14.216	0.011	0.011	0.000	0.000	0.000	0.000
202	A	2119	HOH	0	0.056	0.056	13.571	0.021	0.021	0.000	0.000	0.000	0.000
203	A	2122	HOH	0	-0.013	-0.011	18.094	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	2123	HOH	0	0.042	0.024	20.766	0.001	0.001	0.000	0.000	0.000	0.000
205	A	2124	HOH	0	-0.031	-0.028	18.114	0.011	0.011	0.000	0.000	0.000	0.000
206	A	2126	HOH	0	-0.043	-0.028	21.912	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2127	HOH	0	-0.024	-0.017	24.960	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	2128	HOH	0	-0.025	-0.027	27.985	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2130	HOH	0	0.000	-0.013	31.871	0.001	0.001	0.000	0.000	0.000	0.000
210	A	2131	HOH	0	0.013	0.006	30.317	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2132	HOH	0	-0.042	-0.037	33.809	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2133	HOH	0	-0.013	-0.005	25.753	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	2136	HOH	0	-0.014	-0.007	22.493	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	2137	HOH	0	0.007	0.010	24.140	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	2138	HOH	0	-0.020	-0.023	23.637	0.005	0.005	0.000	0.000	0.000	0.000
216	A	2139	HOH	0	0.014	0.021	30.198	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2140	HOH	0	0.002	0.004	30.216	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2142	HOH	0	0.037	0.022	18.417	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	2143	HOH	0	0.012	0.016	20.278	0.005	0.005	0.000	0.000	0.000	0.000
220	A	2144	HOH	0	-0.067	-0.073	23.883	0.002	0.002	0.000	0.000	0.000	0.000
221	A	2145	HOH	0	0.004	0.011	24.290	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2146	HOH	0	-0.041	-0.020	30.260	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	2147	HOH	0	0.032	0.028	25.157	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	2148	HOH	0	-0.048	-0.040	29.398	0.003	0.003	0.000	0.000	0.000	0.000
225	A	2149	HOH	0	-0.039	-0.024	27.719	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	2150	HOH	0	-0.050	-0.033	30.845	0.001	0.001	0.000	0.000	0.000	0.000
227	A	2151	HOH	0	-0.031	-0.015	22.407	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	2152	HOH	0	-0.016	-0.024	23.003	0.002	0.002	0.000	0.000	0.000	0.000
229	A	2153	HOH	0	0.032	0.020	29.602	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	2154	HOH	0	-0.007	-0.017	25.732	0.000	0.000	0.000	0.000	0.000	0.000
231	A	2155	HOH	0	-0.013	-0.016	28.701	0.002	0.002	0.000	0.000	0.000	0.000
232	A	2156	HOH	0	-0.033	-0.019	29.704	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	2158	HOH	0	0.032	0.043	27.426	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	2159	HOH	0	0.014	0.010	30.454	0.000	0.000	0.000	0.000	0.000	0.000
235	A	2160	HOH	0	-0.051	-0.052	28.936	0.000	0.000	0.000	0.000	0.000	0.000
236	A	2162	HOH	0	0.031	0.023	31.808	0.000	0.000	0.000	0.000	0.000	0.000
237	A	2163	HOH	0	0.039	0.022	37.665	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2164	HOH	0	0.035	0.019	35.116	0.001	0.001	0.000	0.000	0.000	0.000
239	A	2166	HOH	0	-0.011	-0.015	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	2168	HOH	0	0.011	-0.002	25.096	0.002	0.002	0.000	0.000	0.000	0.000
241	A	2169	HOH	0	-0.004	-0.017	24.230	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	2172	HOH	0	0.004	0.004	19.438	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2173	HOH	0	-0.024	-0.020	20.434	0.005	0.005	0.000	0.000	0.000	0.000
244	A	2174	HOH	0	-0.047	-0.031	17.250	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	2175	HOH	0	0.011	0.002	13.913	0.003	0.003	0.000	0.000	0.000	0.000
246	A	2176	HOH	0	-0.032	-0.029	18.082	0.006	0.006	0.000	0.000	0.000	0.000
247	A	2177	HOH	0	0.014	0.009	15.023	0.012	0.012	0.000	0.000	0.000	0.000
248	A	2178	HOH	0	0.030	0.018	21.641	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	2179	HOH	0	-0.025	-0.025	25.625	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1514:ACE)