FMO DATABASE

FMODB ID: PZVZN

Calculation Name: 2VQ8-A-Xray17

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 2VQ8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-06-01

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	234
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1445546.307047
FMO2-HF: Nuclear repulsion	1383925.049574
FMO2-HF: Total energy	-61621.257473
FMO2-MP2: Total energy	-61791.907104

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:-3:ACE)

Summations of interaction energy for fragment #1(A:-3: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.
0.273	2.209	0.472	-1.198	-1.211	-0.008

Interaction energy analysis for fragmet #1(A:-3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.010

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	-1	MET	0	0.105	0.059	3.844	0.686	1.666	-0.012	-0.447	-0.520	-0.001
4	A	1	GLN	0	-0.007	0.015	4.875	0.439	0.498	-0.001	-0.008	-0.051	0.000
5	A	2	PRO	0	0.051	0.029	7.738	0.008	0.008	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.779	-0.890	11.127	-0.354	-0.354	0.000	0.000	0.000	0.000
7	A	4	HIS	0	0.036	0.025	13.900	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.027	-0.009	11.078	0.017	0.017	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.873	0.939	10.028	0.472	0.472	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.735	-0.841	12.294	-0.212	-0.212	0.000	0.000	0.000	0.000
11	A	8	ARG	1	0.968	0.966	15.409	0.064	0.064	0.000	0.000	0.000	0.000
12	A	9	TYR	0	0.022	0.017	7.736	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.935	0.972	12.578	0.303	0.303	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.010	-0.026	13.583	0.026	0.026	0.000	0.000	0.000	0.000
15	A	12	PHE	0	0.031	0.035	13.189	0.024	0.024	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.071	-0.040	9.819	0.019	0.019	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.006	-0.002	14.233	0.008	0.008	0.000	0.000	0.000	0.000
18	A	15	GLN	0	0.052	0.031	17.449	0.032	0.032	0.000	0.000	0.000	0.000
19	A	16	HIS	0	0.029	0.042	17.372	0.012	0.012	0.000	0.000	0.000	0.000
20	A	17	VAL	0	-0.071	-0.006	12.749	0.019	0.019	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.049	0.016	16.070	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	19	PRO	0	-0.045	-0.014	14.537	0.019	0.019	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.807	-0.855	17.553	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	21	MET	0	-0.070	0.012	20.308	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	22	SER	0	0.042	-0.009	22.622	0.008	0.008	0.000	0.000	0.000	0.000
26	A	23	VAL	0	0.005	0.000	26.182	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	24	GLN	0	0.042	0.035	29.082	0.002	0.002	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.886	0.930	23.418	0.068	0.068	0.000	0.000	0.000	0.000
29	A	86	CYS	0	-0.052	-0.008	27.319	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	27	ASN	0	0.099	0.061	28.203	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	28	SER	0	0.032	0.015	28.442	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.701	-0.807	21.578	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	30	ILE	0	0.004	-0.002	24.605	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	31	GLY	0	0.026	0.025	26.401	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	32	PRO	0	-0.023	-0.032	27.076	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	33	ASN	0	-0.008	0.009	27.816	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	34	ASN	0	-0.062	-0.034	23.536	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.762	0.879	17.647	0.131	0.131	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.865	0.934	22.789	0.088	0.088	0.000	0.000	0.000	0.000
40	A	37	ILE	0	-0.020	0.012	21.790	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	38	THR	0	-0.021	-0.002	24.772	0.008	0.008	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.023	0.025	26.048	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	40	SER	0	-0.005	0.004	25.369	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.029	0.012	27.174	0.006	0.006	0.000	0.000	0.000	0.000
45	A	42	THR	0	-0.042	-0.028	29.832	0.004	0.004	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.771	-0.860	30.685	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	44	ASN	0	-0.060	-0.046	30.557	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	45	GLY	0	0.090	0.053	31.612	0.002	0.002	0.000	0.000	0.000	0.000
49	A	97	CYS	0	-0.071	0.010	30.493	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.820	0.885	23.510	0.066	0.066	0.000	0.000	0.000	0.000
51	A	48	PRO	0	0.074	0.045	29.843	0.001	0.001	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.007	0.006	27.899	0.002	0.002	0.000	0.000	0.000	0.000
53	A	50	ASN	0	0.016	0.002	22.468	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.039	-0.027	22.608	0.001	0.001	0.000	0.000	0.000	0.000
55	A	52	PHE	0	0.010	0.012	20.179	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	53	ILE	0	0.030	0.003	17.174	0.012	0.012	0.000	0.000	0.000	0.000
57	A	54	LEU	0	-0.063	-0.011	18.286	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.058	0.017	15.428	0.018	0.018	0.000	0.000	0.000	0.000
59	A	56	ASN	0	0.054	0.029	11.292	0.013	0.013	0.000	0.000	0.000	0.000
60	A	57	LYS	1	1.026	0.991	6.595	0.999	0.999	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.933	0.981	5.301	-0.237	-0.237	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.070	0.037	8.284	0.127	0.127	0.000	0.000	0.000	0.000
63	A	60	ILE	0	0.058	0.043	11.779	0.026	0.026	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.887	0.964	4.326	-1.043	-1.005	-0.001	-0.005	-0.031	0.000
65	A	62	THR	0	-0.087	-0.047	10.203	0.031	0.031	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.043	0.025	11.805	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	112	CYS	0	-0.077	-0.025	11.588	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	65	GLY	0	0.032	0.021	12.886	0.011	0.011	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.947	0.961	10.200	-0.612	-0.612	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.036	-0.007	15.027	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	68	GLY	0	0.039	0.023	16.792	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.031	-0.096	18.413	0.010	0.010	0.000	0.000	0.000	0.000
73	A	70	PRO	0	0.025	0.004	21.364	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	71	GLN	0	0.063	0.039	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	72	GLY	0	0.044	0.026	24.353	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	73	ASN	0	0.003	0.003	22.451	0.008	0.008	0.000	0.000	0.000	0.000
77	A	74	MET	0	-0.003	0.010	20.339	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	75	VAL	0	-0.027	0.003	16.554	0.010	0.010	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.901	0.930	19.988	-0.084	-0.084	0.000	0.000	0.000	0.000
80	A	77	SER	0	-0.034	-0.028	19.115	0.009	0.009	0.000	0.000	0.000	0.000
81	A	78	ASN	0	0.053	0.007	19.900	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	79	GLN	0	-0.032	-0.026	20.545	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	80	PRO	0	-0.011	0.009	21.525	0.002	0.002	0.000	0.000	0.000	0.000
84	A	81	PHE	0	0.011	-0.005	16.029	0.008	0.008	0.000	0.000	0.000	0.000
85	A	82	PRO	0	-0.012	0.011	20.502	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.007	-0.002	21.651	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	84	VAL	0	-0.016	-0.018	23.700	0.002	0.002	0.000	0.000	0.000	0.000
88	A	85	LYS	1	0.825	0.932	25.196	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.020	-0.001	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.045	-0.014	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.089	-0.062	34.111	0.005	0.005	0.000	0.000	0.000	0.000
92	A	90	ASN	0	0.014	-0.007	36.835	0.002	0.002	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.072	0.051	36.650	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.911	-0.945	37.000	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.973	0.958	34.303	0.043	0.043	0.000	0.000	0.000	0.000
96	A	94	HIS	0	0.020	0.027	28.408	0.003	0.003	0.000	0.000	0.000	0.000
97	A	95	PRO	0	-0.024	0.022	33.437	0.000	0.000	0.000	0.000	0.000	0.000
98	A	96	TYR	0	0.074	0.026	34.607	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.817	-0.880	33.405	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	99	TYR	0	0.000	-0.022	30.205	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.891	0.948	33.409	0.018	0.018	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.026	0.010	30.379	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.021	-0.025	30.158	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.938	0.969	24.425	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.025	-0.016	27.413	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	THR	0	0.004	-0.004	25.310	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.763	0.870	24.391	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	107	TYR	0	0.024	0.021	23.472	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.058	-0.014	17.391	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.018	0.010	20.930	0.013	0.013	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.022	-0.015	15.130	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.878	0.945	18.369	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.870	-0.954	13.453	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.849	-0.908	11.327	0.112	0.112	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.016	0.014	10.083	0.061	0.061	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.073	-0.048	3.739	-0.061	0.072	0.001	-0.028	-0.107	0.000
117	A	117	PRO	0	0.034	0.023	9.793	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.016	-0.027	12.855	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.006	0.038	15.371	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.017	-0.006	18.387	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.057	0.051	20.215	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.705	-0.832	23.543	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.835	-0.898	26.219	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.947	-0.976	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.008	0.000	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.022	-0.022	30.435	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	NME	0	0.066	0.048	33.692	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1127	CL-	-1	-0.809	-0.771	23.708	0.098	0.098	0.000	0.000	0.000	0.000
129	A	2001	HOH	0	-0.019	-0.032	2.846	-0.486	0.240	0.485	-0.710	-0.502	-0.007
130	A	2005	HOH	0	-0.072	-0.058	10.173	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	2012	HOH	0	-0.002	-0.006	16.285	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	2015	HOH	0	-0.031	-0.019	18.131	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	2016	HOH	0	-0.050	-0.032	20.001	0.003	0.003	0.000	0.000	0.000	0.000
134	A	2017	HOH	0	-0.022	-0.014	19.877	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	2018	HOH	0	-0.072	-0.064	16.691	0.001	0.001	0.000	0.000	0.000	0.000
136	A	2019	HOH	0	0.018	0.002	5.743	0.052	0.052	0.000	0.000	0.000	0.000
137	A	2020	HOH	0	0.017	0.015	6.565	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	2021	HOH	0	0.038	0.026	15.222	0.010	0.010	0.000	0.000	0.000	0.000
139	A	2022	HOH	0	-0.033	-0.026	14.685	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	2025	HOH	0	-0.012	-0.011	20.311	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	2029	HOH	0	-0.013	-0.018	19.869	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	2030	HOH	0	-0.016	-0.016	17.559	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	2034	HOH	0	0.010	-0.016	20.540	0.005	0.005	0.000	0.000	0.000	0.000
144	A	2036	HOH	0	-0.018	-0.008	14.741	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	2040	HOH	0	0.025	0.004	18.190	0.002	0.002	0.000	0.000	0.000	0.000
146	A	2041	HOH	0	-0.032	-0.039	20.388	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2043	HOH	0	-0.061	-0.046	16.721	0.005	0.005	0.000	0.000	0.000	0.000
148	A	2045	HOH	0	-0.066	-0.049	21.319	0.004	0.004	0.000	0.000	0.000	0.000
149	A	2046	HOH	0	0.000	-0.014	30.759	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2048	HOH	0	-0.024	-0.004	25.305	0.003	0.003	0.000	0.000	0.000	0.000
151	A	2055	HOH	0	0.011	0.000	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	2056	HOH	0	0.013	0.003	20.937	0.003	0.003	0.000	0.000	0.000	0.000
153	A	2057	HOH	0	-0.041	-0.028	22.954	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	2058	HOH	0	-0.051	-0.040	20.510	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	2060	HOH	0	-0.027	-0.020	27.010	0.001	0.001	0.000	0.000	0.000	0.000
156	A	2063	HOH	0	-0.037	-0.018	22.649	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	2064	HOH	0	0.039	0.028	27.533	0.001	0.001	0.000	0.000	0.000	0.000
158	A	2065	HOH	0	-0.004	-0.003	28.023	0.002	0.002	0.000	0.000	0.000	0.000
159	A	2066	HOH	0	-0.008	-0.007	24.014	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	2067	HOH	0	0.028	0.018	23.276	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	2068	HOH	0	0.049	0.028	25.302	0.001	0.001	0.000	0.000	0.000	0.000
162	A	2069	HOH	0	-0.019	-0.013	27.363	0.000	0.000	0.000	0.000	0.000	0.000
163	A	2071	HOH	0	-0.057	-0.046	35.773	0.001	0.001	0.000	0.000	0.000	0.000
164	A	2072	HOH	0	-0.063	-0.044	33.927	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2073	HOH	0	-0.025	-0.017	33.875	0.000	0.000	0.000	0.000	0.000	0.000
166	A	2074	HOH	0	-0.019	-0.017	33.466	0.001	0.001	0.000	0.000	0.000	0.000
167	A	2075	HOH	0	0.013	0.008	28.329	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	2077	HOH	0	-0.006	-0.006	25.876	0.002	0.002	0.000	0.000	0.000	0.000
169	A	2078	HOH	0	-0.029	-0.021	18.149	0.006	0.006	0.000	0.000	0.000	0.000
170	A	2079	HOH	0	-0.034	-0.021	20.242	0.003	0.003	0.000	0.000	0.000	0.000
171	A	2083	HOH	0	0.047	0.026	11.794	0.008	0.008	0.000	0.000	0.000	0.000
172	A	2084	HOH	0	-0.033	-0.027	7.546	0.125	0.125	0.000	0.000	0.000	0.000
173	A	2087	HOH	0	-0.014	-0.018	13.866	0.015	0.015	0.000	0.000	0.000	0.000
174	A	2088	HOH	0	0.007	0.009	14.699	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	2089	HOH	0	-0.040	-0.033	16.651	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	2090	HOH	0	-0.027	-0.014	17.511	0.003	0.003	0.000	0.000	0.000	0.000
177	A	2092	HOH	0	0.037	0.028	14.790	0.022	0.022	0.000	0.000	0.000	0.000
178	A	2093	HOH	0	0.003	-0.007	18.219	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	2095	HOH	0	-0.030	-0.020	24.462	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	2098	HOH	0	-0.046	-0.039	25.981	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2099	HOH	0	0.016	0.009	27.225	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2100	HOH	0	-0.006	-0.011	27.248	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	2101	HOH	0	-0.012	-0.012	24.578	0.000	0.000	0.000	0.000	0.000	0.000
184	A	2102	HOH	0	0.017	0.012	26.301	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	2103	HOH	0	-0.028	-0.027	24.483	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	2104	HOH	0	0.016	-0.003	18.113	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	2105	HOH	0	0.031	0.020	22.857	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	2106	HOH	0	-0.035	-0.023	20.583	0.005	0.005	0.000	0.000	0.000	0.000
189	A	2107	HOH	0	0.066	0.058	19.117	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	2108	HOH	0	-0.021	-0.018	19.453	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	2109	HOH	0	-0.025	-0.012	20.796	0.008	0.008	0.000	0.000	0.000	0.000
192	A	2110	HOH	0	-0.003	-0.019	30.235	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	2111	HOH	0	-0.030	-0.020	37.590	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	2112	HOH	0	0.069	0.050	41.258	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2114	HOH	0	-0.028	-0.023	41.995	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2115	HOH	0	0.010	0.001	36.931	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2117	HOH	0	-0.072	-0.048	35.315	0.000	0.000	0.000	0.000	0.000	0.000
198	A	2118	HOH	0	0.011	0.023	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2119	HOH	0	0.001	0.001	34.915	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2120	HOH	0	-0.017	-0.027	31.701	0.001	0.001	0.000	0.000	0.000	0.000
201	A	2121	HOH	0	-0.038	-0.045	36.632	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2122	HOH	0	-0.021	-0.016	33.483	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2124	HOH	0	-0.008	-0.014	42.392	0.000	0.000	0.000	0.000	0.000	0.000
204	A	2125	HOH	0	-0.016	-0.019	38.343	0.001	0.001	0.000	0.000	0.000	0.000
205	A	2126	HOH	0	-0.028	-0.020	30.609	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	2127	HOH	0	-0.055	-0.035	34.225	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2128	HOH	0	-0.060	-0.045	40.527	0.001	0.001	0.000	0.000	0.000	0.000
208	A	2129	HOH	0	-0.007	0.003	40.665	0.001	0.001	0.000	0.000	0.000	0.000
209	A	2130	HOH	0	0.000	0.000	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2131	HOH	0	0.015	0.002	35.358	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2132	HOH	0	0.029	0.018	43.866	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2133	HOH	0	0.031	0.019	33.689	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	2135	HOH	0	0.005	0.011	32.376	0.001	0.001	0.000	0.000	0.000	0.000
214	A	2137	HOH	0	0.048	0.029	32.302	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2138	HOH	0	0.028	0.022	28.658	0.002	0.002	0.000	0.000	0.000	0.000
216	A	2139	HOH	0	0.039	0.024	28.862	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2140	HOH	0	0.034	0.019	30.606	0.000	0.000	0.000	0.000	0.000	0.000
218	A	2142	HOH	0	0.009	0.005	27.796	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2143	HOH	0	0.012	0.028	18.494	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	2144	HOH	0	-0.024	-0.020	11.197	0.002	0.002	0.000	0.000	0.000	0.000
221	A	2145	HOH	0	-0.036	-0.029	9.671	0.053	0.053	0.000	0.000	0.000	0.000
222	A	2146	HOH	0	-0.002	-0.013	14.324	0.005	0.005	0.000	0.000	0.000	0.000
223	A	2148	HOH	0	-0.008	-0.010	8.821	0.004	0.004	0.000	0.000	0.000	0.000
224	A	2149	HOH	0	0.028	0.012	18.680	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2150	HOH	0	-0.022	-0.031	21.514	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	2151	HOH	0	-0.014	-0.004	22.730	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2152	HOH	0	0.024	0.011	23.409	0.004	0.004	0.000	0.000	0.000	0.000
228	A	2153	HOH	0	0.015	-0.013	25.622	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	2154	HOH	0	-0.012	-0.005	25.171	0.002	0.002	0.000	0.000	0.000	0.000
230	A	2155	HOH	0	-0.030	-0.029	24.133	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	2156	HOH	0	-0.033	-0.020	29.696	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	2157	HOH	0	0.058	0.043	31.024	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	2158	HOH	0	0.032	0.010	33.147	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	2159	HOH	0	-0.027	-0.026	33.320	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ACE)