FMO DATABASE

FMODB ID: PJQ99

Calculation Name: 1F1E-A-Xray21

Preferred Name:
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Target Type:
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Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1F1E

Chain ID: A

ChEMBL ID:
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UniProt ID: O93641

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	249
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1728402.477672
FMO2-HF: Nuclear repulsion	1661570.289763
FMO2-HF: Total energy	-66832.187909
FMO2-MP2: Total energy	-67022.800977

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.
9.84	-4.924	22.401	-3.636	-3.998	-0.013

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 : -0.006 / q_NPA : -0.084

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	5	LEU	0	0.051	0.049	3.801	-0.242	1.553	-0.027	-0.924	-0.843	-0.005
4	A	6	PRO	0	-0.015	-0.014	7.385	0.034	0.034	0.000	0.000	0.000	0.000
5	A	7	LYS	1	1.008	1.009	9.816	0.685	0.685	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.020	-0.009	12.706	0.081	0.081	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.042	0.018	12.203	0.056	0.056	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.029	0.008	10.590	0.058	0.058	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.771	-0.876	14.448	-0.200	-0.200	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.792	0.864	15.449	0.306	0.306	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.042	0.038	14.459	0.027	0.027	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.043	0.031	18.215	0.025	0.025	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.888	0.930	20.014	0.205	0.205	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.001	0.017	20.378	0.010	0.010	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.036	0.041	23.354	0.015	0.015	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.060	-0.016	24.757	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.028	0.015	27.215	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.845	-0.890	28.747	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.825	0.912	29.220	0.091	0.091	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.858	0.928	28.651	0.092	0.092	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.029	0.015	21.411	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.055	-0.063	25.704	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.007	-0.016	21.349	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.708	-0.816	22.163	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.029	0.030	22.478	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.858	0.930	19.071	0.199	0.199	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.821	-0.902	17.954	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.028	0.026	17.647	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.006	0.012	16.948	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.073	-0.046	13.708	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.760	-0.836	12.667	-0.492	-0.492	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.019	0.009	13.404	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.014	0.010	12.066	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.022	-0.016	8.214	0.010	0.010	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.084	0.090	9.863	0.074	0.074	0.000	0.000	0.000	0.000
36	A	38	MET	0	0.002	0.031	12.053	0.085	0.085	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.033	0.004	9.757	0.061	0.061	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.807	-0.865	8.831	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.026	0.015	10.481	0.097	0.097	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.044	0.026	13.979	0.046	0.046	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.033	-0.018	10.844	0.044	0.044	0.000	0.000	0.000	0.000
42	A	44	ASN	0	0.007	-0.010	12.431	0.097	0.097	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.020	0.026	14.475	0.013	0.013	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.001	0.007	15.132	0.007	0.007	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.800	0.887	15.241	-0.183	-0.183	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.021	-0.005	17.159	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.014	-0.004	20.176	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.037	-0.010	18.213	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.829	-0.895	20.236	0.149	0.149	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.038	-0.012	22.352	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.073	-0.046	23.677	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.012	0.022	25.813	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.815	0.902	23.608	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.939	0.945	19.205	-0.195	-0.195	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.084	-0.037	19.221	0.031	0.031	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.074	0.039	14.994	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	MET	0	0.063	0.033	18.667	0.017	0.017	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.768	-0.899	20.354	0.029	0.029	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.883	-0.933	21.654	0.022	0.022	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.055	-0.036	20.021	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.015	-0.018	15.939	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.923	0.966	19.988	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.031	0.020	23.431	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.051	-0.030	17.771	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.011	0.000	21.798	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.862	-0.909	22.793	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.084	-0.061	23.673	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.076	-0.043	19.612	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.040	0.001	24.003	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.040	0.059	20.937	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.792	-0.834	24.156	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.041	0.033	25.065	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.002	0.000	20.384	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.839	-0.906	22.350	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.881	-0.958	24.168	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.072	-0.025	18.206	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.910	-0.907	22.404	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.070	0.051	21.249	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.835	-0.844	15.688	-0.261	-0.261	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.048	0.028	14.691	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	83	PHE	0	0.032	0.016	9.493	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.027	0.023	9.923	0.088	0.088	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.943	0.952	9.089	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.025	-0.015	7.707	0.069	0.069	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.054	0.031	4.103	0.412	0.504	-0.001	-0.019	-0.073	0.000
86	A	88	VAL	0	0.071	0.051	5.073	0.108	0.168	-0.001	-0.001	-0.057	0.000
87	A	89	ARG	1	0.836	0.926	7.696	-0.341	-0.341	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.940	0.967	2.751	-2.941	-2.625	0.185	-0.191	-0.310	0.000
89	A	91	ILE	0	0.038	0.032	4.714	0.315	0.353	-0.001	-0.010	-0.026	0.000
90	A	92	LEU	0	0.075	0.040	6.240	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.735	0.867	7.694	-0.576	-0.576	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.841	0.910	1.876	-1.245	-3.480	6.022	-2.646	-1.140	0.001
93	A	95	ALA	0	0.063	0.063	8.130	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.024	0.030	11.125	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.015	0.012	12.352	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.864	-0.921	12.715	0.465	0.465	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.873	0.919	14.948	-0.185	-0.185	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.016	0.012	14.440	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.007	-0.023	16.429	0.014	0.014	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.056	-0.059	16.626	0.013	0.013	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.691	-0.805	17.213	0.048	0.048	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.027	0.000	17.107	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.057	-0.036	11.949	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.764	-0.820	14.203	0.015	0.015	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.059	0.045	16.402	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.028	-0.040	9.768	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.033	-0.040	12.650	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.887	0.942	13.982	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.005	0.019	16.691	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.021	-0.021	10.852	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.078	-0.016	14.316	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.833	0.886	16.358	0.081	0.081	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.037	0.025	17.691	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.055	-0.035	15.850	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.768	-0.850	18.390	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.717	-0.812	21.321	-0.083	-0.083	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.012	0.014	19.436	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.000	-0.007	22.362	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.705	-0.796	23.805	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.835	0.925	26.139	0.084	0.084	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.016	-0.014	25.068	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.025	-0.025	27.139	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.799	-0.864	29.453	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.011	-0.006	28.766	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.001	0.013	30.636	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.819	-0.881	32.491	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-1.010	-1.000	34.957	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.893	-0.914	35.292	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.032	-0.005	37.153	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.676	0.793	31.124	0.094	0.094	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.807	0.867	33.710	0.078	0.078	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.088	-0.078	29.675	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.092	0.068	25.720	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.041	-0.035	27.059	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.054	0.016	24.615	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.809	-0.891	25.461	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.735	-0.831	27.539	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.017	-0.013	21.126	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.805	-0.840	23.758	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.874	0.944	24.753	0.091	0.091	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.023	0.016	24.648	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.041	-0.001	19.887	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	THR	0	0.007	0.013	23.048	0.010	0.010	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.037	0.006	25.582	0.011	0.011	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.007	-0.017	23.910	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	MET	0	0.007	0.034	20.333	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.007	0.012	21.798	0.007	0.007	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.942	0.946	22.928	0.034	0.034	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.078	0.055	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.028	0.011	20.791	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.981	-0.977	19.452	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	154	LEU	-1	-0.802	-0.888	15.854	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	1001	CL-	-1	-0.858	-0.823	22.470	0.074	0.074	0.000	0.000	0.000	0.000
154	A	1002	HOH	0	-0.085	-0.084	26.321	0.003	0.003	0.000	0.000	0.000	0.000
155	A	1003	HOH	0	-0.019	-0.050	8.396	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1004	HOH	0	-0.049	-0.038	31.176	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1005	HOH	0	-0.066	-0.048	13.001	0.007	0.007	0.000	0.000	0.000	0.000
158	A	1006	HOH	0	0.004	-0.009	17.876	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1007	HOH	0	-0.011	-0.025	8.184	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	1008	HOH	0	-0.007	0.009	16.603	0.011	0.011	0.000	0.000	0.000	0.000
161	A	1009	HOH	0	0.028	0.030	17.004	0.011	0.011	0.000	0.000	0.000	0.000
162	A	1012	HOH	0	0.021	0.013	12.400	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	1014	HOH	0	-0.018	-0.011	19.451	0.006	0.006	0.000	0.000	0.000	0.000
164	A	1016	HOH	0	-0.035	-0.038	23.332	0.002	0.002	0.000	0.000	0.000	0.000
165	A	1018	HOH	0	-0.052	-0.034	11.237	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	1019	HOH	0	0.034	0.038	6.387	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	1021	HOH	0	0.036	0.008	24.608	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	1022	HOH	0	-0.052	-0.044	10.206	0.056	0.056	0.000	0.000	0.000	0.000
169	A	1025	HOH	0	-0.030	-0.022	13.494	0.017	0.017	0.000	0.000	0.000	0.000
170	A	1028	HOH	0	-0.033	-0.020	15.672	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	1029	HOH	0	-0.038	-0.025	8.282	0.122	0.122	0.000	0.000	0.000	0.000
172	A	1030	HOH	0	-0.044	-0.029	6.798	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	1031	HOH	0	-0.107	-0.091	21.369	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1032	HOH	0	-0.022	-0.009	16.749	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	1033	HOH	0	-0.014	-0.001	30.117	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1034	HOH	0	-0.078	-0.071	22.500	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	1035	HOH	0	0.006	-0.010	14.826	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	1037	HOH	0	-0.069	-0.052	23.510	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1039	HOH	0	-0.052	-0.049	28.127	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1040	HOH	0	-0.036	-0.031	21.833	0.002	0.002	0.000	0.000	0.000	0.000
181	A	1041	HOH	0	0.028	0.014	17.330	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	1042	HOH	0	-0.020	-0.019	25.173	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1044	HOH	0	-0.035	-0.026	22.977	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	1046	HOH	0	-0.054	-0.045	29.666	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1048	HOH	0	-0.013	-0.019	33.772	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1050	HOH	0	-0.090	-0.077	13.752	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	1051	HOH	0	-0.021	-0.022	24.394	0.004	0.004	0.000	0.000	0.000	0.000
188	A	1053	HOH	0	-0.055	-0.046	13.918	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	1054	HOH	0	-0.053	-0.045	25.023	0.003	0.003	0.000	0.000	0.000	0.000
190	A	1055	HOH	0	-0.069	-0.072	27.026	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1057	HOH	0	0.032	0.021	27.124	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1058	HOH	0	-0.011	-0.003	9.740	0.047	0.047	0.000	0.000	0.000	0.000
193	A	1059	HOH	0	-0.036	-0.028	26.204	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1061	HOH	0	0.000	0.012	20.067	0.005	0.005	0.000	0.000	0.000	0.000
195	A	1062	HOH	0	-0.048	-0.032	17.113	0.014	0.014	0.000	0.000	0.000	0.000
196	A	1065	HOH	0	-0.035	-0.027	16.752	0.009	0.009	0.000	0.000	0.000	0.000
197	A	1069	HOH	0	-0.035	-0.042	12.524	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	1072	HOH	0	-0.065	-0.061	20.232	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1074	HOH	0	-0.075	-0.090	20.635	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1076	HOH	0	-0.041	-0.024	16.374	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	1077	HOH	0	-0.032	-0.055	16.950	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	1078	HOH	0	-0.064	-0.052	28.837	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1079	HOH	0	-0.021	-0.054	23.612	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	1080	HOH	0	-0.039	-0.023	19.511	0.012	0.012	0.000	0.000	0.000	0.000
205	A	1084	HOH	0	-0.003	-0.002	28.913	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1085	HOH	0	-0.030	-0.029	19.294	0.004	0.004	0.000	0.000	0.000	0.000
207	A	1086	HOH	0	-0.011	-0.006	19.507	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1087	HOH	0	-0.027	-0.017	10.436	0.012	0.012	0.000	0.000	0.000	0.000
209	A	1088	HOH	0	-0.006	-0.008	26.111	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1089	HOH	0	0.013	0.014	28.808	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1091	HOH	0	-0.014	-0.025	27.477	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1092	HOH	0	-0.024	-0.016	29.573	0.003	0.003	0.000	0.000	0.000	0.000
213	A	1093	HOH	0	-0.040	-0.032	6.838	0.029	0.029	0.000	0.000	0.000	0.000
214	A	1094	HOH	0	-0.042	-0.059	31.336	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1095	HOH	0	-0.072	-0.062	25.967	0.002	0.002	0.000	0.000	0.000	0.000
216	A	1096	HOH	0	-0.027	-0.022	24.302	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	1097	HOH	0	-0.061	-0.038	34.351	0.002	0.002	0.000	0.000	0.000	0.000
218	A	1098	HOH	0	-0.027	-0.024	32.902	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1099	HOH	0	-0.058	-0.039	22.293	0.004	0.004	0.000	0.000	0.000	0.000
220	A	1106	HOH	0	-0.059	-0.036	23.193	0.004	0.004	0.000	0.000	0.000	0.000
221	A	1108	HOH	0	-0.016	-0.012	18.637	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	1109	HOH	0	-0.020	-0.013	14.388	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	1110	HOH	0	-0.043	-0.018	33.449	0.002	0.002	0.000	0.000	0.000	0.000
224	A	1114	HOH	0	-0.084	-0.065	8.452	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	1117	HOH	0	-0.026	-0.007	18.130	0.013	0.013	0.000	0.000	0.000	0.000
226	A	1118	HOH	0	0.077	0.088	7.159	0.077	0.077	0.000	0.000	0.000	0.000
227	A	1119	HOH	0	0.039	0.044	17.484	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	1121	HOH	0	-0.043	-0.031	22.017	0.008	0.008	0.000	0.000	0.000	0.000
229	A	1125	HOH	0	-0.031	-0.024	14.053	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	1126	HOH	0	-0.014	-0.006	22.536	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	1127	HOH	0	-0.024	-0.025	22.983	0.004	0.004	0.000	0.000	0.000	0.000
232	A	1131	HOH	0	0.034	0.016	23.989	0.002	0.002	0.000	0.000	0.000	0.000
233	A	1137	HOH	0	-0.037	-0.046	17.066	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	1141	HOH	0	-0.040	-0.043	5.846	0.018	0.018	0.000	0.000	0.000	0.000
235	A	1143	HOH	0	-0.054	-0.049	12.243	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	1149	HOH	0	0.003	-0.002	27.277	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1160	HOH	0	-0.044	-0.058	28.502	0.002	0.002	0.000	0.000	0.000	0.000
238	A	1162	HOH	0	0.037	0.020	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1173	HOH	0	0.021	-0.018	24.417	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1180	HOH	0	0.001	-0.006	21.206	0.004	0.004	0.000	0.000	0.000	0.000
241	A	1186	HOH	0	-0.064	-0.045	22.176	0.002	0.002	0.000	0.000	0.000	0.000
242	A	1189	HOH	0	-0.009	-0.008	11.927	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	1191	HOH	0	-0.022	-0.008	25.082	0.003	0.003	0.000	0.000	0.000	0.000
244	A	1193	HOH	0	-0.009	-0.009	8.224	-0.092	-0.092	0.000	0.000	0.000	0.000
245	A	1201	HOH	0	-0.039	-0.039	21.105	0.005	0.005	0.000	0.000	0.000	0.000
246	A	1202	HOH	0	-0.073	-0.082	27.936	0.004	0.004	0.000	0.000	0.000	0.000
247	A	1206	HOH	0	-0.004	0.016	27.292	0.003	0.003	0.000	0.000	0.000	0.000
248	A	1211	HOH	0	-0.029	0.032	2.257	14.790	-0.040	16.224	0.155	-1.549	-0.009
249	A	1215	HOH	0	-0.027	-0.028	19.999	-0.004	-0.004	0.000	0.000	0.000	0.000

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