FMO DATABASE

FMODB ID: PG511

Calculation Name: 2OA2-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OA2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K9C9

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	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1501771.694586
FMO2-HF: Nuclear repulsion	1441186.216117
FMO2-HF: Total energy	-60585.478468
FMO2-MP2: Total energy	-60761.292005

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:157:ACE)

Summations of interaction energy for fragment #1(A:157: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.
0.879	1.704	1.041	-0.307	-1.559	-0.01

Interaction energy analysis for fragmet #1(A:157:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	159	THR	0	0.027	0.061	3.889	0.971	1.704	-0.009	-0.313	-0.412	0.000
4	A	160	ASP	-1	-0.677	-0.819	6.731	-0.646	-0.646	0.000	0.000	0.000	0.000
5	A	161	HIS	1	0.847	0.919	6.505	1.253	1.253	0.000	0.000	0.000	0.000
6	A	162	GLY	0	0.022	0.046	11.526	0.069	0.069	0.000	0.000	0.000	0.000
7	A	163	PRO	0	0.015	0.012	15.071	0.013	0.013	0.000	0.000	0.000	0.000
8	A	164	ARG	1	0.946	0.978	14.242	0.262	0.262	0.000	0.000	0.000	0.000
9	A	165	PRO	0	0.067	0.030	16.417	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	166	PHE	0	0.000	-0.002	8.853	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	167	VAL	0	0.038	0.031	13.855	0.024	0.024	0.000	0.000	0.000	0.000
12	A	168	VAL	0	0.003	0.002	8.570	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	169	ASN	0	-0.008	0.000	9.842	0.088	0.088	0.000	0.000	0.000	0.000
14	A	170	ILE	0	0.062	0.019	9.815	-0.140	-0.140	0.000	0.000	0.000	0.000
15	A	171	GLU	-1	-0.707	-0.791	11.640	-0.268	-0.268	0.000	0.000	0.000	0.000
16	A	172	ASP	-1	-0.744	-0.849	7.902	-0.378	-0.378	0.000	0.000	0.000	0.000
17	A	173	GLU	-1	-0.812	-0.909	4.645	-3.010	-3.039	-0.001	-0.026	0.057	0.000
18	A	174	THR	0	-0.025	-0.012	7.657	0.003	0.003	0.000	0.000	0.000	0.000
19	A	175	LYS	1	0.878	0.928	10.729	0.254	0.254	0.000	0.000	0.000	0.000
20	A	176	ARG	1	0.797	0.924	2.708	1.207	1.761	0.252	-0.365	-0.441	-0.001
21	A	177	ASN	0	0.009	0.001	6.651	0.178	0.178	0.000	0.000	0.000	0.000
22	A	178	ARG	1	0.867	0.927	7.622	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	179	ALA	0	0.020	0.036	9.025	0.048	0.048	0.000	0.000	0.000	0.000
24	A	180	PHE	0	-0.010	0.000	10.763	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	181	ARG	1	0.862	0.918	13.187	0.155	0.155	0.000	0.000	0.000	0.000
26	A	182	ARG	1	0.868	0.938	5.787	0.581	0.581	0.000	0.000	0.000	0.000
27	A	183	ALA	0	0.001	0.010	10.403	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	184	LEU	0	0.001	0.001	7.795	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	185	TRP	0	-0.059	-0.041	10.298	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	186	THR	0	0.010	0.007	13.410	0.052	0.052	0.000	0.000	0.000	0.000
31	A	187	GLY	0	0.007	-0.002	16.528	0.009	0.009	0.000	0.000	0.000	0.000
32	A	188	ASP	-1	-0.792	-0.838	19.536	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	189	HIS	0	0.001	0.028	22.741	0.010	0.010	0.000	0.000	0.000	0.000
34	A	190	LEU	0	0.058	0.032	18.504	0.007	0.007	0.000	0.000	0.000	0.000
35	A	191	GLN	0	-0.016	-0.029	16.301	0.006	0.006	0.000	0.000	0.000	0.000
36	A	192	VAL	0	0.007	0.018	13.335	0.020	0.020	0.000	0.000	0.000	0.000
37	A	193	THR	0	-0.028	-0.009	12.752	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	194	LEU	0	-0.004	-0.003	7.706	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	195	MET	0	0.034	0.045	11.795	0.031	0.031	0.000	0.000	0.000	0.000
40	A	196	SER	0	0.043	0.044	12.020	0.009	0.009	0.000	0.000	0.000	0.000
41	A	197	ILE	0	-0.007	0.014	13.936	0.026	0.026	0.000	0.000	0.000	0.000
42	A	198	GLN	0	-0.019	-0.005	15.013	0.021	0.021	0.000	0.000	0.000	0.000
43	A	199	VAL	0	0.012	0.002	19.047	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	200	GLY	0	0.011	0.023	22.196	0.007	0.007	0.000	0.000	0.000	0.000
45	A	201	GLU	-1	-0.809	-0.894	18.872	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	202	ASP	-1	-0.770	-0.856	23.275	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	203	ILE	0	-0.007	-0.013	19.979	0.000	0.000	0.000	0.000	0.000	0.000
48	A	204	GLY	0	-0.006	0.001	22.180	0.002	0.002	0.000	0.000	0.000	0.000
49	A	205	LEU	0	-0.057	-0.015	25.512	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	206	GLU	-1	-0.863	-0.912	25.598	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	207	ILE	0	-0.062	-0.047	28.195	0.001	0.001	0.000	0.000	0.000	0.000
52	A	208	HIS	0	0.021	0.011	24.226	0.002	0.002	0.000	0.000	0.000	0.000
53	A	209	PRO	0	0.029	0.017	28.958	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	210	HIS	0	0.023	0.046	29.596	0.001	0.001	0.000	0.000	0.000	0.000
55	A	211	LEU	0	0.007	0.024	24.257	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	212	ASP	-1	-0.780	-0.862	27.236	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	213	GLN	0	0.039	0.013	21.047	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	214	PHE	0	-0.001	0.002	20.130	0.016	0.016	0.000	0.000	0.000	0.000
59	A	215	LEU	0	-0.010	-0.005	19.879	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	216	ARG	1	0.880	0.960	18.445	0.215	0.215	0.000	0.000	0.000	0.000
61	A	217	VAL	0	0.018	0.012	17.989	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	218	GLU	-1	-0.846	-0.929	14.649	-0.259	-0.259	0.000	0.000	0.000	0.000
63	A	219	GLU	-1	-0.896	-0.936	16.212	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	220	GLY	0	-0.028	0.006	18.290	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	221	ARG	1	0.890	0.942	20.883	0.048	0.048	0.000	0.000	0.000	0.000
66	A	222	GLY	0	0.035	0.009	23.777	0.002	0.002	0.000	0.000	0.000	0.000
67	A	223	LEU	0	-0.030	0.001	25.001	0.003	0.003	0.000	0.000	0.000	0.000
68	A	224	VAL	0	0.002	0.004	25.811	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	225	GLN	0	-0.006	-0.002	28.173	0.005	0.005	0.000	0.000	0.000	0.000
70	A	226	MET	0	0.001	-0.009	29.828	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	227	GLY	0	-0.019	-0.004	32.344	0.005	0.005	0.000	0.000	0.000	0.000
72	A	228	HIS	0	0.070	0.039	34.868	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	229	ARG	1	0.848	0.912	37.594	0.038	0.038	0.000	0.000	0.000	0.000
74	A	230	GLN	0	0.040	0.025	34.381	0.000	0.000	0.000	0.000	0.000	0.000
75	A	231	ASP	-1	-0.818	-0.891	36.263	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	232	ASN	0	-0.013	-0.006	38.221	0.002	0.002	0.000	0.000	0.000	0.000
77	A	233	LEU	0	0.012	0.007	32.245	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	234	HIS	0	0.028	0.010	35.939	0.001	0.001	0.000	0.000	0.000	0.000
79	A	235	PHE	0	-0.030	0.013	30.903	0.001	0.001	0.000	0.000	0.000	0.000
80	A	236	GLN	0	-0.015	-0.028	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	237	GLU	-1	-0.826	-0.903	30.882	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	238	GLU	-1	-0.834	-0.879	29.108	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	239	VAL	0	-0.042	0.000	24.183	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	240	PHE	0	0.006	0.004	24.278	0.006	0.006	0.000	0.000	0.000	0.000
85	A	241	ASP	-1	-0.714	-0.867	21.102	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	242	ASP	-1	-0.848	-0.937	21.231	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	243	TYR	0	-0.076	-0.025	22.771	0.003	0.003	0.000	0.000	0.000	0.000
88	A	244	ALA	0	-0.007	-0.010	22.616	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	245	ILE	0	-0.031	-0.009	23.056	0.016	0.016	0.000	0.000	0.000	0.000
90	A	246	LEU	0	0.001	-0.007	24.781	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	247	ILE	0	-0.006	-0.010	24.656	0.010	0.010	0.000	0.000	0.000	0.000
92	A	248	PRO	0	-0.016	0.017	28.013	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	249	ALA	0	0.045	0.015	30.361	0.004	0.004	0.000	0.000	0.000	0.000
94	A	250	GLY	0	0.013	0.008	31.191	0.006	0.006	0.000	0.000	0.000	0.000
95	A	251	THR	0	-0.013	0.022	31.521	0.008	0.008	0.000	0.000	0.000	0.000
96	A	252	TRP	0	0.019	-0.002	30.757	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	253	HIS	0	-0.042	-0.047	25.457	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	254	ASN	0	0.006	-0.015	25.933	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	255	VAL	0	0.016	0.015	22.453	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	256	ARG	1	0.870	0.910	23.848	0.050	0.050	0.000	0.000	0.000	0.000
101	A	257	ASN	0	0.010	0.017	20.396	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	258	THR	0	-0.018	-0.009	23.474	0.009	0.009	0.000	0.000	0.000	0.000
103	A	259	GLY	0	0.001	0.006	24.255	0.006	0.006	0.000	0.000	0.000	0.000
104	A	260	ASN	0	0.006	0.009	23.818	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	261	ARG	1	0.925	0.964	18.630	0.049	0.049	0.000	0.000	0.000	0.000
106	A	262	PRO	0	-0.007	-0.007	15.715	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	263	LEU	0	0.020	0.035	17.659	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	264	LYS	1	0.799	0.910	11.134	0.114	0.114	0.000	0.000	0.000	0.000
109	A	265	LEU	0	0.042	0.015	14.888	0.009	0.009	0.000	0.000	0.000	0.000
110	A	266	TYR	0	-0.018	-0.008	13.739	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	267	SER	0	-0.055	-0.038	15.329	0.043	0.043	0.000	0.000	0.000	0.000
112	A	268	ILE	0	0.003	-0.010	16.838	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	269	TYR	0	0.006	0.003	17.938	0.038	0.038	0.000	0.000	0.000	0.000
114	A	270	ALA	0	0.003	0.018	21.629	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	271	PRO	0	0.073	0.017	24.413	0.009	0.009	0.000	0.000	0.000	0.000
116	A	272	PRO	0	-0.075	-0.032	20.270	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	273	GLN	0	0.076	0.063	20.683	0.019	0.019	0.000	0.000	0.000	0.000
118	A	274	HIS	0	-0.021	0.009	17.380	0.024	0.024	0.000	0.000	0.000	0.000
119	A	275	PRO	0	0.057	0.049	17.982	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	276	HIS	0	0.066	0.063	13.195	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	277	GLY	0	-0.031	-0.013	12.020	0.037	0.037	0.000	0.000	0.000	0.000
122	A	278	THR	0	-0.030	-0.006	12.330	0.035	0.035	0.000	0.000	0.000	0.000
123	A	279	VAL	0	-0.034	-0.026	9.292	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	280	HIS	0	-0.006	0.001	12.077	0.041	0.041	0.000	0.000	0.000	0.000
125	A	281	GLU	-1	-0.879	-0.954	10.130	0.046	0.046	0.000	0.000	0.000	0.000
126	A	282	THR	0	-0.008	-0.022	12.920	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	283	LYS	1	0.889	0.925	16.264	0.044	0.044	0.000	0.000	0.000	0.000
128	A	284	ALA	0	-0.007	0.003	19.252	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	285	ILE	0	0.014	0.016	16.169	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	286	ALA	0	0.038	0.024	17.978	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	287	MET	0	-0.046	-0.025	19.471	0.000	0.000	0.000	0.000	0.000	0.000
132	A	288	ALA	0	-0.057	-0.016	22.220	0.004	0.004	0.000	0.000	0.000	0.000
133	A	289	ALA	0	-0.070	-0.026	20.130	0.002	0.002	0.000	0.000	0.000	0.000
134	A	290	NME	0	-0.014	0.005	22.205	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	1	HOH	0	-0.032	-0.022	11.225	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	2	HOH	0	-0.015	-0.015	20.988	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	3	HOH	0	-0.058	-0.055	16.316	0.010	0.010	0.000	0.000	0.000	0.000
138	A	4	HOH	0	-0.011	-0.016	29.066	0.002	0.002	0.000	0.000	0.000	0.000
139	A	5	HOH	0	-0.053	-0.046	25.712	0.002	0.002	0.000	0.000	0.000	0.000
140	A	6	HOH	0	-0.029	-0.022	27.871	0.001	0.001	0.000	0.000	0.000	0.000
141	A	7	HOH	0	-0.073	-0.050	5.025	0.114	0.114	0.000	0.000	0.000	0.000
142	A	8	HOH	0	-0.037	-0.024	31.755	0.003	0.003	0.000	0.000	0.000	0.000
143	A	9	HOH	0	0.016	-0.006	16.512	0.012	0.012	0.000	0.000	0.000	0.000
144	A	10	HOH	0	0.020	0.003	27.593	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	11	HOH	0	0.040	0.021	28.301	0.003	0.003	0.000	0.000	0.000	0.000
146	A	12	HOH	0	0.001	0.012	25.389	0.003	0.003	0.000	0.000	0.000	0.000
147	A	13	HOH	0	0.007	0.007	12.810	0.006	0.006	0.000	0.000	0.000	0.000
148	A	14	HOH	0	-0.043	-0.027	33.652	0.002	0.002	0.000	0.000	0.000	0.000
149	A	15	HOH	0	0.018	0.007	18.566	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	16	HOH	0	-0.057	-0.051	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	17	HOH	0	-0.041	-0.033	14.926	0.011	0.011	0.000	0.000	0.000	0.000
152	A	18	HOH	0	-0.029	-0.017	16.251	0.003	0.003	0.000	0.000	0.000	0.000
153	A	19	HOH	0	-0.038	-0.037	33.044	0.001	0.001	0.000	0.000	0.000	0.000
154	A	20	HOH	0	-0.056	-0.039	42.408	0.000	0.000	0.000	0.000	0.000	0.000
155	A	21	HOH	0	0.029	0.029	29.724	0.002	0.002	0.000	0.000	0.000	0.000
156	A	22	HOH	0	-0.030	-0.019	20.514	0.005	0.005	0.000	0.000	0.000	0.000
157	A	23	HOH	0	-0.002	-0.015	9.748	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	24	HOH	0	0.050	0.036	5.520	-0.123	-0.123	0.000	0.000	0.000	0.000
159	A	25	HOH	0	-0.077	-0.066	11.253	0.026	0.026	0.000	0.000	0.000	0.000
160	A	27	HOH	0	0.026	0.024	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	28	HOH	0	0.015	0.010	30.751	0.000	0.000	0.000	0.000	0.000	0.000
162	A	29	HOH	0	-0.035	-0.043	24.869	0.002	0.002	0.000	0.000	0.000	0.000
163	A	30	HOH	0	-0.003	0.003	34.337	0.000	0.000	0.000	0.000	0.000	0.000
164	A	31	HOH	0	-0.006	-0.013	16.677	0.009	0.009	0.000	0.000	0.000	0.000
165	A	32	HOH	0	0.004	0.009	38.609	0.000	0.000	0.000	0.000	0.000	0.000
166	A	34	HOH	0	-0.014	-0.019	13.289	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	35	HOH	0	-0.033	-0.030	24.874	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	36	HOH	0	-0.045	-0.036	21.383	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	37	HOH	0	-0.025	-0.026	12.795	0.015	0.015	0.000	0.000	0.000	0.000
170	A	38	HOH	0	-0.041	-0.043	6.277	0.126	0.126	0.000	0.000	0.000	0.000
171	A	39	HOH	0	0.011	0.009	36.019	0.000	0.000	0.000	0.000	0.000	0.000
172	A	40	HOH	0	0.044	0.025	7.992	0.036	0.036	0.000	0.000	0.000	0.000
173	A	43	HOH	0	-0.011	-0.010	20.969	0.003	0.003	0.000	0.000	0.000	0.000
174	A	44	HOH	0	-0.040	-0.033	23.854	0.000	0.000	0.000	0.000	0.000	0.000
175	A	45	HOH	0	0.037	0.039	19.162	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	46	HOH	0	-0.022	-0.012	30.593	0.000	0.000	0.000	0.000	0.000	0.000
177	A	47	HOH	0	0.045	0.026	15.042	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	48	HOH	0	-0.031	-0.019	35.223	0.001	0.001	0.000	0.000	0.000	0.000
179	A	49	HOH	0	-0.050	-0.047	25.896	0.001	0.001	0.000	0.000	0.000	0.000
180	A	51	HOH	0	-0.038	-0.038	17.045	0.006	0.006	0.000	0.000	0.000	0.000
181	A	52	HOH	0	-0.035	-0.019	10.138	0.034	0.034	0.000	0.000	0.000	0.000
182	A	53	HOH	0	-0.055	-0.056	18.736	0.004	0.004	0.000	0.000	0.000	0.000
183	A	54	HOH	0	0.003	0.007	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	56	HOH	0	-0.016	-0.006	15.634	0.010	0.010	0.000	0.000	0.000	0.000
185	A	57	HOH	0	-0.003	-0.016	33.083	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	59	HOH	0	-0.011	-0.025	23.527	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	60	HOH	0	-0.053	-0.049	14.591	0.012	0.012	0.000	0.000	0.000	0.000
188	A	61	HOH	0	0.000	0.006	26.309	0.000	0.000	0.000	0.000	0.000	0.000
189	A	63	HOH	0	-0.016	-0.011	18.663	0.006	0.006	0.000	0.000	0.000	0.000
190	A	64	HOH	0	-0.030	-0.021	34.373	0.001	0.001	0.000	0.000	0.000	0.000
191	A	65	HOH	0	0.001	-0.012	21.092	0.003	0.003	0.000	0.000	0.000	0.000
192	A	66	HOH	0	-0.026	-0.019	20.207	0.009	0.009	0.000	0.000	0.000	0.000
193	A	68	HOH	0	-0.087	-0.062	25.708	0.003	0.003	0.000	0.000	0.000	0.000
194	A	69	HOH	0	-0.021	-0.033	19.592	0.003	0.003	0.000	0.000	0.000	0.000
195	A	70	HOH	0	-0.030	-0.032	17.205	0.006	0.006	0.000	0.000	0.000	0.000
196	A	71	HOH	0	-0.054	-0.040	35.952	0.001	0.001	0.000	0.000	0.000	0.000
197	A	72	HOH	0	-0.024	-0.026	24.693	0.004	0.004	0.000	0.000	0.000	0.000
198	A	74	HOH	0	0.024	0.021	9.691	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	75	HOH	0	-0.011	0.001	17.740	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	76	HOH	0	-0.041	-0.028	9.240	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	77	HOH	0	-0.053	-0.039	8.927	0.048	0.048	0.000	0.000	0.000	0.000
202	A	78	HOH	0	-0.022	-0.015	24.384	0.003	0.003	0.000	0.000	0.000	0.000
203	A	79	HOH	0	-0.048	-0.041	7.053	0.072	0.072	0.000	0.000	0.000	0.000
204	A	81	HOH	0	-0.030	-0.024	20.171	0.005	0.005	0.000	0.000	0.000	0.000
205	A	83	HOH	0	-0.048	-0.030	24.077	0.001	0.001	0.000	0.000	0.000	0.000
206	A	85	HOH	0	-0.030	-0.044	27.637	0.000	0.000	0.000	0.000	0.000	0.000
207	A	87	HOH	0	0.028	0.018	19.478	0.000	0.000	0.000	0.000	0.000	0.000
208	A	90	HOH	0	-0.020	-0.019	13.294	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	91	HOH	0	-0.039	-0.039	22.415	0.003	0.003	0.000	0.000	0.000	0.000
210	A	92	HOH	0	-0.033	-0.040	32.475	0.001	0.001	0.000	0.000	0.000	0.000
211	A	94	HOH	0	-0.019	-0.013	26.283	0.001	0.001	0.000	0.000	0.000	0.000
212	A	95	HOH	0	0.026	0.015	6.177	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	97	HOH	0	0.047	0.030	13.070	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	98	HOH	0	-0.024	-0.015	35.072	0.000	0.000	0.000	0.000	0.000	0.000
215	A	99	HOH	0	-0.034	-0.028	16.122	0.007	0.007	0.000	0.000	0.000	0.000
216	A	103	HOH	0	-0.028	-0.039	14.254	0.011	0.011	0.000	0.000	0.000	0.000
217	A	104	HOH	0	-0.036	-0.041	31.021	0.002	0.002	0.000	0.000	0.000	0.000
218	A	105	HOH	0	0.022	0.012	10.286	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	106	HOH	0	-0.004	-0.010	22.286	0.000	0.000	0.000	0.000	0.000	0.000
220	A	107	HOH	0	0.027	0.018	38.119	0.001	0.001	0.000	0.000	0.000	0.000
221	A	109	HOH	0	-0.032	-0.021	28.512	0.001	0.001	0.000	0.000	0.000	0.000
222	A	110	HOH	0	-0.038	-0.024	28.877	0.000	0.000	0.000	0.000	0.000	0.000
223	A	112	HOH	0	-0.026	-0.024	35.593	0.000	0.000	0.000	0.000	0.000	0.000
224	A	113	HOH	0	-0.018	-0.013	42.064	0.000	0.000	0.000	0.000	0.000	0.000
225	A	115	HOH	0	0.009	0.013	36.724	0.001	0.001	0.000	0.000	0.000	0.000
226	A	116	HOH	0	-0.026	-0.024	26.104	0.003	0.003	0.000	0.000	0.000	0.000
227	A	121	HOH	0	0.010	0.002	20.262	0.001	0.001	0.000	0.000	0.000	0.000
228	A	122	HOH	0	-0.024	-0.030	34.624	0.001	0.001	0.000	0.000	0.000	0.000
229	A	126	HOH	0	0.029	0.022	33.101	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	131	HOH	0	-0.019	-0.022	2.923	0.815	0.382	0.799	0.397	-0.763	-0.009
231	A	134	HOH	0	-0.044	-0.041	8.044	0.056	0.056	0.000	0.000	0.000	0.000
232	A	136	HOH	0	0.044	0.034	20.180	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	137	HOH	0	-0.040	-0.034	23.440	0.002	0.002	0.000	0.000	0.000	0.000
234	A	138	HOH	0	-0.043	-0.023	8.421	0.027	0.027	0.000	0.000	0.000	0.000
235	A	140	HOH	0	0.029	0.024	13.453	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	142	HOH	0	-0.023	-0.038	26.949	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	143	HOH	0	0.020	0.044	26.652	-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:157:ACE)