FMO DATABASE

FMODB ID: XQV2Y

Calculation Name: 3PVE-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PVE

Chain ID: A

ChEMBL ID:

UniProt ID: A2ASQ1

Base Structure: X-ray

Registration Date: 2018-06-07

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	278
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2150022.925474
FMO2-HF: Nuclear repulsion	2076339.509276
FMO2-HF: Total energy	-73683.416198
FMO2-MP2: Total energy	-73899.345745

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:1453:ACE)

Summations of interaction energy for fragment #1(A:1453: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.
-1.414	0.809	0.25	-1.157	-1.315	-0.005

Interaction energy analysis for fragmet #1(A:1453:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.016

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	1455	ARG	1	0.948	0.983	3.695	0.380	1.609	-0.011	-0.607	-0.610	-0.001
4	A	1456	PRO	0	0.027	0.007	5.806	-0.019	-0.019	0.000	0.000	0.000	0.000
5	A	1457	PHE	0	-0.036	-0.015	8.953	0.159	0.159	0.000	0.000	0.000	0.000
6	A	1458	LEU	0	0.034	0.041	11.281	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	1459	ALA	0	-0.006	0.008	14.764	0.034	0.034	0.000	0.000	0.000	0.000
8	A	1460	ASP	-1	-0.716	-0.830	16.187	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	1461	PHE	0	-0.036	-0.030	17.353	0.004	0.004	0.000	0.000	0.000	0.000
10	A	1462	ASN	0	0.079	0.024	21.926	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	1463	GLY	0	-0.018	0.004	25.188	0.005	0.005	0.000	0.000	0.000	0.000
12	A	1464	PHE	0	-0.018	-0.006	26.197	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	1465	SER	0	0.028	0.018	20.826	0.006	0.006	0.000	0.000	0.000	0.000
14	A	1466	TYR	0	-0.059	-0.042	19.643	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1467	LEU	0	0.011	0.015	13.821	0.008	0.008	0.000	0.000	0.000	0.000
16	A	1468	GLU	-1	-0.868	-0.931	16.073	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	1469	LEU	0	0.008	0.001	12.744	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	1470	LYS	1	0.989	0.980	11.986	0.280	0.280	0.000	0.000	0.000	0.000
19	A	1471	GLY	0	0.056	0.022	15.499	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	1472	LEU	0	0.015	-0.003	17.776	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	1473	HIS	0	-0.023	-0.001	19.374	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	1474	THR	0	-0.063	-0.030	14.338	0.020	0.020	0.000	0.000	0.000	0.000
23	A	1475	PHE	0	-0.003	0.002	12.076	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	1476	NME	0	-0.007	0.004	16.680	0.038	0.038	0.000	0.000	0.000	0.000
25	A	1482	ACE	0	0.000	-0.019	28.078	0.002	0.002	0.000	0.000	0.000	0.000
26	A	1483	MET	0	-0.023	-0.014	23.221	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	1484	ALA	0	0.060	0.035	23.708	0.012	0.012	0.000	0.000	0.000	0.000
28	A	1485	LEU	0	-0.011	0.009	20.340	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	1486	GLU	-1	-0.910	-0.950	20.498	-0.201	-0.201	0.000	0.000	0.000	0.000
30	A	1487	MET	0	-0.015	-0.005	19.923	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	1488	VAL	0	-0.006	0.009	19.898	0.020	0.020	0.000	0.000	0.000	0.000
32	A	1489	PHE	0	0.000	-0.010	20.317	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	1490	LEU	0	0.026	0.027	22.659	0.008	0.008	0.000	0.000	0.000	0.000
34	A	1491	ALA	0	-0.020	-0.014	24.932	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1492	ARG	1	0.827	0.892	23.777	0.066	0.066	0.000	0.000	0.000	0.000
36	A	1493	GLY	0	0.067	0.054	29.243	0.007	0.007	0.000	0.000	0.000	0.000
37	A	1494	PRO	0	-0.026	-0.022	30.563	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	1495	SER	0	-0.031	-0.025	32.171	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	1496	GLY	0	0.061	0.045	28.875	0.003	0.003	0.000	0.000	0.000	0.000
40	A	1497	LEU	0	-0.062	-0.028	25.131	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	1498	LEU	0	0.014	0.004	23.401	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	1499	LEU	0	-0.015	-0.004	20.234	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	1500	TYR	0	0.015	-0.016	22.639	0.016	0.016	0.000	0.000	0.000	0.000
44	A	1501	ASN	0	0.039	0.012	21.207	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	1502	GLY	0	0.012	0.014	24.151	0.006	0.006	0.000	0.000	0.000	0.000
46	A	1503	GLN	0	0.005	0.025	25.877	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	1504	LYS	1	0.873	0.932	28.279	0.053	0.053	0.000	0.000	0.000	0.000
48	A	1505	THR	0	0.012	0.033	28.400	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	1506	ASP	-1	-0.796	-0.913	31.113	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	1507	GLY	0	0.074	0.038	33.681	0.004	0.004	0.000	0.000	0.000	0.000
51	A	1508	LYS	1	0.823	0.896	35.072	0.039	0.039	0.000	0.000	0.000	0.000
52	A	1509	GLY	0	0.013	0.007	33.019	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	1510	ASP	-1	-0.703	-0.825	30.600	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	1511	PHE	0	-0.063	-0.028	28.449	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1512	VAL	0	-0.007	-0.003	25.077	0.002	0.002	0.000	0.000	0.000	0.000
56	A	1513	SER	0	-0.001	-0.028	26.612	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1514	LEU	0	0.006	0.009	24.629	0.002	0.002	0.000	0.000	0.000	0.000
58	A	1515	ALA	0	0.026	0.020	26.705	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	1516	LEU	0	0.007	0.015	28.134	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1517	HIS	0	0.065	0.026	30.839	0.003	0.003	0.000	0.000	0.000	0.000
61	A	1518	ASN	0	0.031	0.037	34.535	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	1519	ARG	1	0.955	0.962	33.374	0.056	0.056	0.000	0.000	0.000	0.000
63	A	1520	HIS	1	0.824	0.940	33.806	0.058	0.058	0.000	0.000	0.000	0.000
64	A	1521	LEU	0	0.051	0.040	27.943	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	1522	GLU	-1	-0.775	-0.881	31.069	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	1523	PHE	0	-0.008	0.000	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	1524	ARG	1	0.830	0.890	30.403	0.073	0.073	0.000	0.000	0.000	0.000
68	A	1525	TYR	0	-0.014	-0.034	30.244	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	1526	ASP	-1	-0.751	-0.832	31.948	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	1527	LEU	0	-0.072	-0.036	31.847	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	1528	GLY	0	0.040	0.013	34.249	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1529	LYS	1	0.828	0.931	36.994	0.050	0.050	0.000	0.000	0.000	0.000
73	A	1530	GLY	0	0.052	0.030	38.260	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1531	ALA	0	0.004	-0.001	35.747	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	1532	ALA	0	-0.004	0.012	34.787	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1533	ILE	0	0.004	-0.002	35.251	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1534	ILE	0	-0.002	0.034	33.369	0.004	0.004	0.000	0.000	0.000	0.000
78	A	1535	ARG	1	0.889	0.944	33.972	0.054	0.054	0.000	0.000	0.000	0.000
79	A	1536	SER	0	0.021	0.013	33.242	0.002	0.002	0.000	0.000	0.000	0.000
80	A	1537	LYS	1	0.909	0.966	35.221	0.064	0.064	0.000	0.000	0.000	0.000
81	A	1538	GLU	-1	-0.807	-0.889	36.529	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	1539	PRO	0	-0.059	-0.012	35.802	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	1540	ILE	0	0.026	0.008	29.775	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1541	ALA	0	0.026	0.017	33.050	0.006	0.006	0.000	0.000	0.000	0.000
85	A	1542	LEU	0	-0.014	-0.012	31.140	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	1543	GLY	0	0.063	0.049	29.205	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1544	THR	0	-0.049	-0.026	28.893	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1545	TRP	0	0.071	0.029	20.566	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	1546	VAL	0	-0.035	-0.007	25.617	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1547	ARG	1	0.928	0.970	23.950	0.130	0.130	0.000	0.000	0.000	0.000
91	A	1548	VAL	0	-0.013	-0.006	24.704	0.015	0.015	0.000	0.000	0.000	0.000
92	A	1549	PHE	0	0.017	0.009	24.235	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	1550	LEU	0	-0.022	-0.015	25.037	0.016	0.016	0.000	0.000	0.000	0.000
94	A	1551	GLU	-1	-0.908	-0.964	26.285	-0.136	-0.136	0.000	0.000	0.000	0.000
95	A	1552	ARG	1	0.909	0.948	27.833	0.122	0.122	0.000	0.000	0.000	0.000
96	A	1553	ASN	0	-0.040	-0.017	29.598	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	1554	GLY	0	0.005	0.001	32.084	0.007	0.007	0.000	0.000	0.000	0.000
98	A	1555	ARG	1	0.857	0.909	33.445	0.058	0.058	0.000	0.000	0.000	0.000
99	A	1556	LYS	1	0.893	0.987	35.531	0.069	0.069	0.000	0.000	0.000	0.000
100	A	1557	GLY	0	0.059	0.033	32.690	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	1558	ALA	0	-0.011	-0.023	31.857	0.007	0.007	0.000	0.000	0.000	0.000
102	A	1559	LEU	0	0.007	0.019	29.576	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	1560	GLN	0	-0.033	-0.014	29.959	0.011	0.011	0.000	0.000	0.000	0.000
104	A	1561	VAL	0	-0.007	-0.006	29.345	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	1562	GLY	0	-0.003	-0.007	29.055	0.007	0.007	0.000	0.000	0.000	0.000
106	A	1563	ASP	-1	-0.889	-0.902	30.109	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	1564	GLY	0	0.018	0.022	32.584	0.005	0.005	0.000	0.000	0.000	0.000
108	A	1565	PRO	0	0.016	-0.005	34.435	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	1566	ARG	1	0.933	0.985	31.933	0.100	0.100	0.000	0.000	0.000	0.000
110	A	1567	VAL	0	-0.018	0.011	34.845	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1568	LEU	0	-0.026	-0.024	35.315	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	1569	GLY	0	0.041	0.021	36.794	0.004	0.004	0.000	0.000	0.000	0.000
113	A	1570	GLU	-1	-0.861	-0.911	37.121	-0.063	-0.063	0.000	0.000	0.000	0.000
114	A	1571	SER	0	0.002	0.026	36.246	0.001	0.001	0.000	0.000	0.000	0.000
115	A	1572	PRO	0	0.048	0.026	38.262	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1573	VAL	0	-0.002	0.013	40.508	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	1574	PRO	0	-0.048	-0.015	41.876	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1575	HIS	0	0.106	0.051	36.961	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1576	THR	0	0.007	-0.035	35.710	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1577	MET	0	-0.021	-0.019	31.896	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	1578	LEU	0	0.037	0.037	26.513	0.004	0.004	0.000	0.000	0.000	0.000
122	A	1579	ASN	0	-0.051	-0.020	28.427	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	1580	LEU	0	-0.018	-0.012	23.536	0.006	0.006	0.000	0.000	0.000	0.000
124	A	1581	LYS	1	0.905	0.948	24.189	0.072	0.072	0.000	0.000	0.000	0.000
125	A	1582	GLU	-1	-0.908	-0.940	23.060	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	1583	PRO	0	0.031	0.015	18.762	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	1584	LEU	0	-0.014	0.016	16.583	0.013	0.013	0.000	0.000	0.000	0.000
128	A	1585	TYR	0	-0.049	-0.024	18.356	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1586	VAL	0	0.016	-0.005	17.067	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	1587	GLY	0	0.029	0.002	19.613	0.008	0.008	0.000	0.000	0.000	0.000
131	A	1588	GLY	0	0.047	0.019	21.725	0.015	0.015	0.000	0.000	0.000	0.000
132	A	1589	ALA	0	-0.050	-0.024	23.011	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	1590	PRO	0	0.000	0.030	22.745	0.007	0.007	0.000	0.000	0.000	0.000
134	A	1591	ASP	-1	-0.816	-0.901	25.174	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	1592	PHE	0	0.056	0.009	27.234	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	1593	SER	0	-0.046	-0.019	30.604	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1594	LYS	1	0.938	0.974	26.376	0.055	0.055	0.000	0.000	0.000	0.000
138	A	1595	LEU	0	-0.014	0.007	26.803	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	1596	ALA	0	0.044	0.049	30.483	0.006	0.006	0.000	0.000	0.000	0.000
140	A	1597	ARG	1	0.970	0.978	32.904	0.041	0.041	0.000	0.000	0.000	0.000
141	A	1598	GLY	0	0.003	0.019	35.748	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1599	ALA	0	-0.016	-0.006	30.790	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1600	ALA	0	-0.047	-0.014	32.828	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1601	VAL	0	-0.013	-0.001	29.502	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1602	ALA	0	-0.016	-0.015	32.498	0.003	0.003	0.000	0.000	0.000	0.000
146	A	1603	SER	0	0.032	0.027	30.383	0.003	0.003	0.000	0.000	0.000	0.000
147	A	1604	GLY	0	0.077	0.052	26.286	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	1605	PHE	0	-0.094	-0.024	22.527	0.006	0.006	0.000	0.000	0.000	0.000
149	A	1606	ASP	-1	-0.749	-0.867	25.131	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	1607	GLY	0	0.041	0.001	24.408	0.002	0.002	0.000	0.000	0.000	0.000
151	A	1608	ALA	0	0.017	0.030	20.037	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	1609	ILE	0	-0.029	-0.024	17.645	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1610	GLN	0	0.019	-0.001	16.510	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	1611	LEU	0	-0.028	0.011	15.386	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	1612	VAL	0	0.033	-0.001	15.408	0.051	0.051	0.000	0.000	0.000	0.000
156	A	1613	SER	0	-0.002	0.006	15.309	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	1614	LEU	0	0.028	0.013	16.771	0.055	0.055	0.000	0.000	0.000	0.000
158	A	1615	ARG	1	0.871	0.914	17.860	0.169	0.169	0.000	0.000	0.000	0.000
159	A	1616	GLY	0	0.041	0.025	18.283	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	1617	HIS	0	-0.031	0.005	10.500	0.009	0.009	0.000	0.000	0.000	0.000
161	A	1618	GLN	0	0.032	-0.002	11.392	0.060	0.060	0.000	0.000	0.000	0.000
162	A	1619	LEU	0	0.040	0.015	10.967	-0.155	-0.155	0.000	0.000	0.000	0.000
163	A	1620	LEU	0	-0.048	0.007	11.176	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	1621	THR	0	0.018	-0.004	6.294	0.132	0.132	0.000	0.000	0.000	0.000
165	A	1622	GLN	0	0.033	0.006	3.070	-0.779	-0.032	0.253	-0.482	-0.518	-0.004
166	A	1623	GLU	-1	-0.875	-0.929	3.638	-2.153	-1.906	0.008	-0.068	-0.187	0.000
167	A	1624	HIS	0	-0.053	-0.016	5.467	0.564	0.564	0.000	0.000	0.000	0.000
168	A	1625	VAL	0	-0.009	0.014	8.761	0.147	0.147	0.000	0.000	0.000	0.000
169	A	1626	LEU	0	-0.017	0.002	10.674	0.065	0.065	0.000	0.000	0.000	0.000
170	A	1627	ARG	1	0.873	0.918	13.413	0.080	0.080	0.000	0.000	0.000	0.000
171	A	1628	ALA	0	0.012	0.001	13.903	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	1629	VAL	0	-0.025	0.001	15.805	0.026	0.026	0.000	0.000	0.000	0.000
173	A	1630	ASP	-1	-0.755	-0.883	19.417	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	1631	VAL	0	-0.016	0.026	15.716	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	1632	ALA	0	0.034	0.032	17.074	0.018	0.018	0.000	0.000	0.000	0.000
176	A	1633	PRO	0	-0.043	-0.022	14.844	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	1634	PHE	0	-0.059	-0.038	16.509	0.009	0.009	0.000	0.000	0.000	0.000
178	A	1635	ALA	0	-0.049	-0.026	19.159	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1636	GLY	-1	-0.913	-0.947	21.781	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	1	HOH	0	0.003	-0.015	23.294	0.000	0.000	0.000	0.000	0.000	0.000
181	A	5	HOH	0	-0.005	-0.013	37.200	0.000	0.000	0.000	0.000	0.000	0.000
182	A	7	HOH	0	-0.010	-0.017	23.862	0.004	0.004	0.000	0.000	0.000	0.000
183	A	9	HOH	0	0.011	-0.008	13.134	0.013	0.013	0.000	0.000	0.000	0.000
184	A	14	HOH	0	0.006	-0.002	34.766	0.002	0.002	0.000	0.000	0.000	0.000
185	A	15	HOH	0	-0.044	-0.030	16.940	0.018	0.018	0.000	0.000	0.000	0.000
186	A	19	HOH	0	-0.024	-0.021	28.933	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	20	HOH	0	-0.036	-0.024	34.714	0.001	0.001	0.000	0.000	0.000	0.000
188	A	24	HOH	0	-0.024	-0.022	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	25	HOH	0	-0.028	-0.023	16.935	0.005	0.005	0.000	0.000	0.000	0.000
190	A	28	HOH	0	0.001	-0.020	37.771	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	29	HOH	0	-0.014	-0.017	30.513	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	32	HOH	0	-0.038	-0.031	21.218	0.003	0.003	0.000	0.000	0.000	0.000
193	A	33	HOH	0	-0.014	-0.011	28.307	0.000	0.000	0.000	0.000	0.000	0.000
194	A	34	HOH	0	0.039	0.021	37.050	0.001	0.001	0.000	0.000	0.000	0.000
195	A	35	HOH	0	0.039	0.026	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	36	HOH	0	-0.024	-0.012	36.781	0.000	0.000	0.000	0.000	0.000	0.000
197	A	40	HOH	0	-0.007	0.000	30.578	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	42	HOH	0	-0.057	-0.054	13.520	0.004	0.004	0.000	0.000	0.000	0.000
199	A	43	HOH	0	-0.002	0.002	32.747	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	46	HOH	0	-0.005	-0.004	33.313	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	49	HOH	0	0.001	0.001	25.584	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	51	HOH	0	-0.030	-0.031	38.405	0.001	0.001	0.000	0.000	0.000	0.000
203	A	52	HOH	0	0.009	0.015	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	54	HOH	0	0.014	0.008	11.387	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	55	HOH	0	0.050	0.025	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	56	HOH	0	-0.049	-0.036	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	58	HOH	0	0.006	-0.010	28.989	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	61	HOH	0	-0.020	-0.025	36.734	0.000	0.000	0.000	0.000	0.000	0.000
209	A	68	HOH	0	0.025	0.008	32.297	0.000	0.000	0.000	0.000	0.000	0.000
210	A	69	HOH	0	-0.041	-0.027	39.129	0.001	0.001	0.000	0.000	0.000	0.000
211	A	70	HOH	0	-0.021	-0.026	11.374	0.035	0.035	0.000	0.000	0.000	0.000
212	A	72	HOH	0	0.032	0.020	26.236	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	73	HOH	0	0.006	0.006	32.735	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	74	HOH	0	-0.010	-0.004	26.823	0.000	0.000	0.000	0.000	0.000	0.000
215	A	75	HOH	0	0.000	-0.009	26.400	0.001	0.001	0.000	0.000	0.000	0.000
216	A	76	HOH	0	0.011	0.007	44.003	0.000	0.000	0.000	0.000	0.000	0.000
217	A	78	HOH	0	-0.048	-0.038	37.929	0.001	0.001	0.000	0.000	0.000	0.000
218	A	80	HOH	0	0.036	0.041	35.997	0.000	0.000	0.000	0.000	0.000	0.000
219	A	84	HOH	0	-0.078	-0.063	34.000	0.001	0.001	0.000	0.000	0.000	0.000
220	A	87	HOH	0	-0.045	-0.033	35.808	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	89	HOH	0	0.042	0.030	30.359	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	93	HOH	0	-0.044	-0.035	42.187	0.000	0.000	0.000	0.000	0.000	0.000
223	A	94	HOH	0	-0.010	-0.010	6.203	-0.166	-0.166	0.000	0.000	0.000	0.000
224	A	95	HOH	0	-0.058	-0.035	24.843	0.002	0.002	0.000	0.000	0.000	0.000
225	A	98	HOH	0	-0.003	-0.014	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	99	HOH	0	0.037	0.023	31.865	0.001	0.001	0.000	0.000	0.000	0.000
227	A	100	HOH	0	0.000	0.001	35.568	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	104	HOH	0	0.010	0.010	20.130	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	105	HOH	0	-0.039	-0.033	39.091	0.001	0.001	0.000	0.000	0.000	0.000
230	A	108	HOH	0	-0.044	-0.049	39.452	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	111	HOH	0	-0.030	-0.025	20.695	0.006	0.006	0.000	0.000	0.000	0.000
232	A	112	HOH	0	-0.004	-0.013	35.820	0.000	0.000	0.000	0.000	0.000	0.000
233	A	115	HOH	0	-0.026	-0.022	9.257	-0.143	-0.143	0.000	0.000	0.000	0.000
234	A	116	HOH	0	-0.016	-0.024	25.994	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	120	HOH	0	-0.029	-0.017	38.357	0.001	0.001	0.000	0.000	0.000	0.000
236	A	123	HOH	0	-0.013	-0.022	32.012	0.001	0.001	0.000	0.000	0.000	0.000
237	A	126	HOH	0	0.026	0.009	33.692	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	128	HOH	0	-0.010	-0.011	28.891	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	129	HOH	0	-0.038	-0.020	22.981	0.004	0.004	0.000	0.000	0.000	0.000
240	A	134	HOH	0	-0.029	-0.022	33.183	0.000	0.000	0.000	0.000	0.000	0.000
241	A	135	HOH	0	-0.036	-0.030	37.680	0.000	0.000	0.000	0.000	0.000	0.000
242	A	136	HOH	0	-0.025	-0.011	34.596	0.001	0.001	0.000	0.000	0.000	0.000
243	A	137	HOH	0	-0.001	0.000	31.355	0.000	0.000	0.000	0.000	0.000	0.000
244	A	138	HOH	0	-0.052	-0.034	40.970	0.001	0.001	0.000	0.000	0.000	0.000
245	A	148	HOH	0	-0.021	-0.018	26.009	0.000	0.000	0.000	0.000	0.000	0.000
246	A	152	HOH	0	-0.056	-0.032	7.583	0.061	0.061	0.000	0.000	0.000	0.000
247	A	153	HOH	0	-0.005	-0.013	39.548	0.000	0.000	0.000	0.000	0.000	0.000
248	A	154	HOH	0	-0.026	-0.018	44.598	0.001	0.001	0.000	0.000	0.000	0.000
249	A	156	HOH	0	0.009	-0.001	22.444	0.000	0.000	0.000	0.000	0.000	0.000
250	A	160	HOH	0	0.026	0.032	29.578	0.002	0.002	0.000	0.000	0.000	0.000
251	A	166	HOH	0	-0.012	-0.011	36.973	0.001	0.001	0.000	0.000	0.000	0.000
252	A	177	HOH	0	-0.016	-0.021	24.860	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	180	HOH	0	-0.033	-0.032	38.590	0.000	0.000	0.000	0.000	0.000	0.000
254	A	184	HOH	0	0.029	0.025	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	185	HOH	0	-0.014	-0.024	39.014	0.001	0.001	0.000	0.000	0.000	0.000
256	A	187	HOH	0	-0.009	-0.003	26.489	0.001	0.001	0.000	0.000	0.000	0.000
257	A	189	HOH	0	-0.059	-0.047	33.097	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	191	HOH	0	-0.006	-0.009	41.030	0.000	0.000	0.000	0.000	0.000	0.000
259	A	192	HOH	0	-0.038	-0.031	39.560	0.000	0.000	0.000	0.000	0.000	0.000
260	A	193	HOH	0	-0.011	-0.012	34.153	0.000	0.000	0.000	0.000	0.000	0.000
261	A	196	HOH	0	-0.030	-0.019	29.378	0.002	0.002	0.000	0.000	0.000	0.000
262	A	197	HOH	0	-0.018	-0.018	17.957	0.006	0.006	0.000	0.000	0.000	0.000
263	A	203	HOH	0	0.050	0.042	17.041	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	204	HOH	0	-0.046	-0.061	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	218	HOH	0	-0.056	-0.046	23.689	0.003	0.003	0.000	0.000	0.000	0.000
266	A	220	HOH	0	0.011	0.010	23.940	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	221	HOH	0	-0.049	-0.041	34.393	0.002	0.002	0.000	0.000	0.000	0.000
268	A	222	HOH	0	0.013	0.004	43.220	0.000	0.000	0.000	0.000	0.000	0.000
269	A	236	HOH	0	0.001	0.000	25.896	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	238	HOH	0	0.021	0.017	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	251	HOH	0	0.009	0.013	40.130	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	252	HOH	0	-0.001	0.008	31.469	0.002	0.002	0.000	0.000	0.000	0.000
273	A	253	HOH	0	-0.002	0.000	27.557	0.002	0.002	0.000	0.000	0.000	0.000
274	A	254	HOH	0	0.039	0.020	32.065	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	265	HOH	0	-0.012	-0.020	29.534	0.002	0.002	0.000	0.000	0.000	0.000
276	B	86	HOH	0	0.029	0.022	11.990	0.004	0.004	0.000	0.000	0.000	0.000
277	B	175	HOH	0	-0.025	-0.013	20.176	0.012	0.012	0.000	0.000	0.000	0.000
278	B	215	HOH	0	-0.014	-0.009	21.357	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1453:ACE)