FMO DATABASE

FMODB ID: PZV9N

Calculation Name: 3K0N-A-Xray18

Preferred Name: Cyclophilin A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3K0N

Chain ID: A

ChEMBL ID: CHEMBL1949

UniProt ID: P62937

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	279
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1987372.54387
FMO2-HF: Nuclear repulsion	1915444.103008
FMO2-HF: Total energy	-71928.440862
FMO2-MP2: Total energy	-72132.332328

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.143	1.272	-0.011	-0.524	-0.594	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.015

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	3	ASN	0	0.001	0.020	3.835	0.215	1.344	-0.011	-0.524	-0.594	-0.001
4	A	4	PRO	0	-0.012	0.019	5.363	0.117	0.117	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.013	-0.021	6.993	0.257	0.257	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.003	0.010	9.358	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.002	-0.012	13.090	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.009	-0.004	15.906	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.718	-0.844	19.590	0.059	0.059	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.033	-0.028	22.165	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.045	0.021	24.988	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.007	-0.018	28.673	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.851	-0.932	31.747	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.040	-0.021	32.436	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.937	-0.956	32.553	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.002	0.005	27.781	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.028	0.002	26.440	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.028	-0.010	23.751	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.843	0.928	16.621	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.027	-0.006	17.300	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.018	-0.009	12.724	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.016	-0.004	12.959	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.882	-0.941	6.922	0.684	0.684	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.037	-0.021	9.532	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.004	-0.020	9.337	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.018	-0.001	9.347	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.875	-0.944	7.903	-0.153	-0.153	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.918	0.970	9.983	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.046	0.001	13.165	0.024	0.024	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.082	0.051	13.657	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.884	0.948	14.632	0.103	0.103	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.010	-0.021	17.585	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.017	-0.002	12.910	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.763	-0.840	15.052	-0.282	-0.282	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.002	0.004	16.131	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.050	0.021	15.785	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.762	0.852	12.523	0.282	0.282	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.041	0.016	15.617	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.027	0.007	18.613	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.004	-0.018	16.900	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.032	-0.027	16.271	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.033	0.001	19.134	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.829	-0.895	18.017	-0.196	-0.196	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.901	0.946	21.345	0.152	0.152	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.000	0.008	24.602	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.047	-0.027	25.922	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.024	0.001	23.913	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.039	-0.024	19.976	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.004	1.026	23.982	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.046	0.037	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.045	-0.019	26.037	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.002	-0.006	28.032	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.033	0.027	22.865	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.020	0.023	28.876	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.960	0.999	30.752	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.010	0.006	29.017	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.050	-0.018	30.754	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.006	-0.004	30.998	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.031	0.020	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.030	0.003	28.980	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.012	0.005	26.582	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.017	0.020	24.967	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.021	-0.001	25.411	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.008	-0.007	25.944	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.039	0.015	25.395	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.719	-0.860	26.003	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.016	-0.004	25.984	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.014	0.006	29.706	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.836	0.907	32.963	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.004	0.024	32.643	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.027	-0.006	33.713	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.019	0.021	32.288	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.060	-0.049	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.009	0.009	33.344	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.000	-0.001	29.371	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.947	0.983	28.163	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.004	0.011	24.414	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.008	-0.013	20.429	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.056	-0.036	19.603	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.011	0.003	26.266	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.909	-0.941	28.768	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.946	0.981	28.907	0.045	0.045	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.044	-0.006	21.698	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.769	-0.868	24.651	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.754	-0.859	24.311	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.777	-0.846	18.095	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.001	-0.029	17.270	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.004	-0.002	21.209	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.024	0.000	16.797	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.048	-0.006	13.645	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.978	0.991	18.097	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.001	-0.006	19.531	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.025	-0.003	18.760	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.012	0.003	21.464	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.009	0.012	21.480	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.061	0.026	18.560	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.040	0.003	16.834	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.027	0.004	15.741	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.005	-0.024	18.279	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.003	0.015	21.002	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.011	0.014	23.230	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.044	-0.020	26.888	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.039	0.007	29.308	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.044	0.024	31.763	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.023	0.023	30.507	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	0.001	28.355	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.001	-0.014	29.150	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.006	0.028	24.594	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.060	0.028	26.705	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.029	-0.026	24.184	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.034	-0.010	24.199	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.045	0.035	21.579	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.016	-0.037	23.060	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.035	0.018	20.004	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.057	-0.013	21.991	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.022	-0.039	22.746	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.043	0.019	25.238	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.961	0.994	24.663	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.015	0.006	25.155	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.854	-0.937	26.227	0.046	0.046	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.012	-0.002	27.267	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.009	-0.014	26.195	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.702	-0.823	24.104	0.040	0.040	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.037	-0.011	24.796	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.878	0.963	26.447	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.009	0.021	24.654	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.003	0.005	19.329	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.002	-0.002	16.633	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.005	-0.027	15.399	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.031	0.014	13.087	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.911	0.976	10.611	-0.449	-0.449	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.002	0.010	13.250	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.905	0.974	6.385	-0.772	-0.772	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.855	-0.920	12.651	0.316	0.316	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.084	0.040	15.102	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.019	0.011	18.530	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.045	0.019	20.090	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.008	0.002	21.725	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.031	0.001	20.682	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.927	-0.963	23.602	0.102	0.102	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.027	-0.019	26.205	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.007	0.009	24.837	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.749	-0.850	27.957	0.059	0.059	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.886	0.959	29.563	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.036	-0.008	31.057	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.033	0.029	33.104	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.030	34.012	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.939	0.955	36.053	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.009	-0.004	37.636	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.009	0.011	34.667	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.968	0.999	34.626	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.021	0.019	32.343	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.055	-0.033	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.952	0.989	34.905	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.928	0.974	33.239	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.017	0.014	27.854	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.034	-0.027	28.691	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.020	0.014	22.688	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.013	0.016	25.415	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.824	-0.921	22.523	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.092	-0.033	19.329	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.038	0.032	17.322	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.022	-0.020	9.914	0.058	0.058	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.060	-0.019	11.016	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	NME	0	-0.022	0.011	7.484	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	166	HOH	0	-0.023	-0.015	27.480	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	HOH	0	0.009	0.002	21.292	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	HOH	0	-0.023	-0.023	29.407	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HOH	0	0.019	0.001	24.890	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	HOH	0	-0.063	-0.044	28.172	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	HOH	0	0.019	0.016	17.605	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	HOH	0	0.006	0.005	22.121	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	HOH	0	-0.010	-0.016	25.990	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	HOH	0	-0.012	-0.020	30.694	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	HOH	0	0.017	0.003	32.042	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	HOH	0	0.003	-0.009	26.282	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	HOH	0	-0.018	-0.011	22.355	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	HOH	0	0.021	0.009	28.892	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	HOH	0	-0.002	0.002	28.557	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	HOH	0	0.013	-0.002	22.863	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	HOH	0	-0.034	-0.037	26.347	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	HOH	0	-0.007	-0.009	37.550	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	HOH	0	-0.031	-0.028	21.985	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	HOH	0	0.014	0.016	31.966	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	HOH	0	-0.067	-0.047	24.067	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	HOH	0	0.032	0.019	31.772	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	HOH	0	-0.003	-0.009	32.941	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	HOH	0	-0.020	-0.017	37.307	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	HOH	0	0.045	0.022	17.271	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	HOH	0	0.007	0.004	30.013	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	HOH	0	-0.002	-0.009	34.966	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	HOH	0	0.016	0.010	28.296	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	HOH	0	0.015	0.005	12.285	0.014	0.014	0.000	0.000	0.000	0.000
194	A	196	HOH	0	-0.015	-0.005	37.023	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	HOH	0	-0.030	-0.017	31.423	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	HOH	0	-0.040	-0.022	27.901	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	HOH	0	-0.061	-0.046	13.334	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	201	HOH	0	-0.012	-0.012	17.008	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	HOH	0	-0.058	-0.042	27.647	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	HOH	0	0.034	0.020	16.754	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	HOH	0	-0.001	0.000	17.257	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	205	HOH	0	0.041	0.026	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	HOH	0	0.038	0.017	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	HOH	0	0.032	0.018	23.169	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	HOH	0	-0.037	-0.027	29.459	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	HOH	0	0.009	0.007	19.046	0.004	0.004	0.000	0.000	0.000	0.000
207	A	210	HOH	0	-0.005	0.004	26.207	0.004	0.004	0.000	0.000	0.000	0.000
208	A	211	HOH	0	0.025	0.015	27.444	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	HOH	0	-0.002	0.004	21.430	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	HOH	0	-0.021	-0.016	31.027	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	HOH	0	-0.031	-0.021	33.740	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	HOH	0	-0.029	-0.026	22.649	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	216	HOH	0	-0.013	-0.019	34.104	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	HOH	0	-0.053	-0.031	29.188	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	HOH	0	-0.014	-0.006	25.445	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	HOH	0	-0.036	-0.021	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	HOH	0	0.012	0.020	31.797	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	HOH	0	0.026	0.019	41.408	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	HOH	0	0.032	0.020	16.256	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	223	HOH	0	-0.023	-0.026	18.287	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	HOH	0	0.011	-0.003	26.463	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	225	HOH	0	-0.052	-0.047	30.524	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	HOH	0	-0.008	-0.008	31.560	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	HOH	0	0.009	0.009	39.996	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	HOH	0	-0.038	-0.022	27.838	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	HOH	0	0.005	0.002	26.729	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	231	HOH	0	-0.017	-0.010	29.589	0.002	0.002	0.000	0.000	0.000	0.000
228	A	232	HOH	0	-0.053	-0.043	31.770	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	HOH	0	0.004	0.000	28.026	0.003	0.003	0.000	0.000	0.000	0.000
230	A	234	HOH	0	-0.018	-0.011	13.365	0.015	0.015	0.000	0.000	0.000	0.000
231	A	235	HOH	0	-0.026	-0.018	15.555	0.010	0.010	0.000	0.000	0.000	0.000
232	A	237	HOH	0	-0.025	-0.034	28.653	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	238	HOH	0	-0.033	-0.020	27.393	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	HOH	0	-0.052	-0.039	26.008	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	HOH	0	0.028	0.015	17.688	0.007	0.007	0.000	0.000	0.000	0.000
236	A	241	HOH	0	0.037	0.022	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	HOH	0	-0.036	-0.020	23.820	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	HOH	0	-0.094	-0.063	21.996	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	HOH	0	-0.030	-0.028	36.157	0.001	0.001	0.000	0.000	0.000	0.000
240	A	246	HOH	0	-0.036	-0.030	29.177	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	HOH	0	-0.032	-0.032	29.957	0.000	0.000	0.000	0.000	0.000	0.000
242	A	248	HOH	0	-0.003	-0.003	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	249	HOH	0	-0.034	-0.038	18.633	0.008	0.008	0.000	0.000	0.000	0.000
244	A	250	HOH	0	-0.018	-0.015	34.689	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	HOH	0	-0.004	-0.003	26.650	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	HOH	0	-0.027	-0.021	28.324	0.002	0.002	0.000	0.000	0.000	0.000
247	A	255	HOH	0	-0.008	-0.008	18.224	0.004	0.004	0.000	0.000	0.000	0.000
248	A	256	HOH	0	-0.039	-0.028	27.533	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	HOH	0	-0.012	-0.009	18.813	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	258	HOH	0	-0.026	-0.027	14.162	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	259	HOH	0	0.028	0.015	10.173	0.032	0.032	0.000	0.000	0.000	0.000
252	A	261	HOH	0	-0.001	0.000	41.016	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	HOH	0	0.033	-0.001	7.787	0.013	0.013	0.000	0.000	0.000	0.000
254	A	265	HOH	0	0.025	0.028	37.635	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	HOH	0	0.007	0.003	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	HOH	0	-0.019	-0.025	18.860	0.004	0.004	0.000	0.000	0.000	0.000
257	A	268	HOH	0	-0.031	-0.029	30.360	0.002	0.002	0.000	0.000	0.000	0.000
258	A	269	HOH	0	-0.007	-0.011	6.969	-0.188	-0.188	0.000	0.000	0.000	0.000
259	A	270	HOH	0	-0.002	0.008	19.600	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	HOH	0	-0.021	-0.018	28.077	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	HOH	0	-0.018	-0.013	19.620	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	HOH	0	0.013	0.003	33.893	0.001	0.001	0.000	0.000	0.000	0.000
263	A	274	HOH	0	-0.047	-0.032	35.181	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	HOH	0	0.024	0.019	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	276	HOH	0	0.007	0.000	40.080	0.000	0.000	0.000	0.000	0.000	0.000
266	A	281	HOH	0	-0.046	-0.026	38.036	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	284	HOH	0	-0.033	-0.031	11.090	0.023	0.023	0.000	0.000	0.000	0.000
268	A	285	HOH	0	0.010	0.008	34.876	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	286	HOH	0	-0.019	-0.020	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	287	HOH	0	-0.017	-0.017	4.957	0.132	0.132	0.000	0.000	0.000	0.000
271	A	288	HOH	0	-0.052	-0.045	34.995	0.000	0.000	0.000	0.000	0.000	0.000
272	A	289	HOH	0	-0.034	-0.024	22.866	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	290	HOH	0	-0.031	-0.015	35.578	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	291	HOH	0	-0.035	-0.023	23.497	0.001	0.001	0.000	0.000	0.000	0.000
275	A	292	HOH	0	-0.002	0.006	16.635	0.011	0.011	0.000	0.000	0.000	0.000
276	A	293	HOH	0	-0.043	-0.034	15.649	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	294	HOH	0	-0.035	-0.022	31.280	0.001	0.001	0.000	0.000	0.000	0.000
278	A	296	HOH	0	0.006	0.002	31.504	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	HOH	0	-0.012	-0.010	17.915	0.007	0.007	0.000	0.000	0.000	0.000

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