FMO DATABASE

FMODB ID: PK293

Calculation Name: 3MC3-A-Xray28

Preferred Name:
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Target Type:
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Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 3MC3

Chain ID: A

ChEMBL ID:
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UniProt ID: Q97Z18

Base Structure: X-ray

Registration Date: 2018-07-26

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	188
LigandCharge	CL-=-1,MLY=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1300664.546293
FMO2-HF: Nuclear repulsion	1244139.62597
FMO2-HF: Total energy	-56524.920323
FMO2-MP2: Total energy	-56682.562312

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:12:ACE)

Summations of interaction energy for fragment #1(A:12: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.
0.641	1.53	-0.011	-0.423	-0.455	-0.001

Interaction energy analysis for fragmet #1(A:12:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.007

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	14	MLY	1	0.940	1.008	3.858	1.402	2.291	-0.011	-0.423	-0.455	-0.001
4	A	15	MLY	1	0.860	0.938	6.699	0.278	0.278	0.000	0.000	0.000	0.000
5	A	16	MLY	1	0.866	0.926	9.581	0.749	0.749	0.000	0.000	0.000	0.000
6	A	17	ILE	0	-0.005	0.003	13.025	0.042	0.042	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.013	0.013	16.447	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	19	ILE	0	-0.020	-0.010	19.711	0.017	0.017	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.005	-0.005	23.108	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.013	0.005	26.307	0.008	0.008	0.000	0.000	0.000	0.000
11	A	22	THR	0	-0.039	-0.056	29.600	0.000	0.000	0.000	0.000	0.000	0.000
12	A	23	HIS	1	0.832	0.911	32.743	0.056	0.056	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.053	0.011	34.636	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	25	PRO	0	0.010	-0.017	37.284	0.002	0.002	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.784	-0.827	39.033	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.872	-0.945	38.228	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	28	LEU	0	0.033	0.027	36.870	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	29	ASP	-1	-0.834	-0.891	35.922	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.892	0.985	34.058	0.040	0.040	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.079	-0.059	32.136	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.023	0.006	31.084	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	33	ALA	0	0.032	0.012	29.260	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	34	PRO	0	0.006	0.018	26.626	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.040	0.013	25.435	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	36	PHE	0	-0.002	0.024	25.543	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	37	MET	0	-0.002	-0.015	22.222	0.002	0.002	0.000	0.000	0.000	0.000
27	A	38	ALA	0	-0.001	-0.002	21.267	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	39	SER	0	0.049	0.002	20.466	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	40	ILE	0	-0.034	-0.002	20.337	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.003	-0.008	16.895	0.005	0.005	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.019	-0.003	16.075	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	43	SER	0	-0.020	-0.022	16.116	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	44	MET	0	-0.078	-0.033	15.117	0.019	0.019	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.948	-0.966	11.148	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.034	-0.009	10.900	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.862	-0.941	10.764	-0.682	-0.682	0.000	0.000	0.000	0.000
37	A	48	THR	0	0.016	0.014	13.708	0.012	0.012	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.022	0.011	17.243	0.003	0.003	0.000	0.000	0.000	0.000
39	A	50	VAL	0	0.010	0.004	20.164	0.009	0.009	0.000	0.000	0.000	0.000
40	A	51	PHE	0	0.004	-0.008	23.792	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	52	PHE	0	0.031	0.015	26.069	0.009	0.009	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.019	-0.020	29.821	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	ILE	0	-0.008	-0.007	32.272	0.004	0.004	0.000	0.000	0.000	0.000
44	A	55	MLY	1	0.970	0.975	35.668	0.049	0.049	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.025	0.019	33.046	0.002	0.002	0.000	0.000	0.000	0.000
46	A	57	PRO	0	0.005	-0.013	33.672	0.000	0.000	0.000	0.000	0.000	0.000
47	A	58	MLY	1	0.926	0.960	34.953	0.050	0.050	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.044	-0.006	32.784	0.003	0.003	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.001	0.003	30.888	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.740	-0.849	34.787	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	62	MLY	1	0.864	0.926	36.963	0.065	0.065	0.000	0.000	0.000	0.000
52	A	63	MLY	1	0.875	0.928	39.255	0.047	0.047	0.000	0.000	0.000	0.000
53	A	64	TRP	0	0.013	0.011	36.354	0.000	0.000	0.000	0.000	0.000	0.000
54	A	65	GLN	0	0.044	0.006	33.088	0.002	0.002	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.906	-0.950	38.758	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.876	-0.933	41.240	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.714	-0.825	39.604	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.760	0.865	33.305	0.058	0.058	0.000	0.000	0.000	0.000
59	A	70	MLY	1	0.873	0.943	40.277	0.037	0.037	0.000	0.000	0.000	0.000
60	A	71	MLY	1	0.783	0.887	43.918	0.034	0.034	0.000	0.000	0.000	0.000
61	A	72	GLY	0	0.000	0.015	41.131	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.004	-0.007	40.321	0.000	0.000	0.000	0.000	0.000	0.000
63	A	74	ASN	0	0.006	0.000	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.026	-0.004	35.084	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	76	PHE	0	0.036	0.026	31.066	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.022	-0.010	32.368	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	78	HIS	0	0.026	0.037	31.205	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.010	-0.018	28.548	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	PHE	0	-0.001	0.016	27.845	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.692	-0.806	27.952	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	82	MET	0	0.013	0.020	25.535	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.009	-0.003	23.748	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	84	MLY	1	0.913	0.961	23.121	0.076	0.076	0.000	0.000	0.000	0.000
74	A	85	GLU	-1	-0.938	-0.965	23.954	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	86	ASN	0	-0.038	-0.013	20.309	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	GLY	0	-0.018	-0.002	19.293	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.026	0.000	19.334	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	89	MLY	1	0.878	0.982	19.720	0.201	0.201	0.000	0.000	0.000	0.000
79	A	90	MET	0	-0.037	-0.020	21.505	0.007	0.007	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.002	0.012	20.825	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.012	0.003	26.504	0.007	0.007	0.000	0.000	0.000	0.000
82	A	93	CSO	0	-0.028	0.014	30.029	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.052	0.002	31.468	0.008	0.008	0.000	0.000	0.000	0.000
84	A	95	GLN	0	0.093	0.030	33.303	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.017	-0.012	34.348	0.005	0.005	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.016	0.008	35.350	0.004	0.004	0.000	0.000	0.000	0.000
87	A	98	MLY	1	0.896	0.955	37.133	0.068	0.068	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.894	-0.942	39.663	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	100	MET	0	-0.079	-0.027	38.609	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	CYS	0	-0.083	-0.033	38.314	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	HIS	0	0.019	0.031	41.006	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	MET	0	-0.035	0.036	37.574	0.002	0.002	0.000	0.000	0.000	0.000
93	A	104	MLY	1	0.916	0.949	41.005	0.048	0.048	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.852	-0.956	36.737	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.926	-0.964	37.158	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.799	-0.879	39.458	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.022	-0.002	32.893	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.043	-0.013	32.276	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.926	-0.982	32.411	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.007	-0.006	28.611	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.053	0.003	27.134	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.813	-0.910	24.095	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.008	-0.011	27.771	0.001	0.001	0.000	0.000	0.000	0.000
104	A	115	VAL	0	0.010	0.009	26.082	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.047	0.025	29.410	0.010	0.010	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.002	-0.033	28.941	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	118	SER	0	-0.034	-0.027	27.931	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.060	0.029	23.649	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.003	0.018	23.714	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	121	ILE	0	-0.010	-0.005	23.508	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.765	-0.876	21.164	-0.190	-0.190	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.009	0.010	19.428	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	124	THR	0	-0.068	-0.057	18.673	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.048	-0.020	18.564	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	126	GLU	-1	-0.849	-0.891	15.434	-0.337	-0.337	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.001	0.014	13.918	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.732	-0.830	10.835	-0.516	-0.516	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.823	0.918	13.794	0.186	0.186	0.000	0.000	0.000	0.000
119	A	130	THR	0	0.057	0.032	17.133	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.047	-0.003	20.463	0.017	0.017	0.000	0.000	0.000	0.000
121	A	132	PHE	0	0.025	-0.003	23.285	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	133	PHE	-1	-0.767	-0.856	25.275	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	134	CL-	-1	-0.915	-0.947	38.638	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	136	HOH	0	-0.017	-0.016	20.615	0.002	0.002	0.000	0.000	0.000	0.000
125	A	137	HOH	0	-0.019	-0.001	17.231	0.012	0.012	0.000	0.000	0.000	0.000
126	A	139	HOH	0	-0.054	-0.039	16.901	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	HOH	0	-0.018	-0.029	18.482	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	141	HOH	0	-0.046	-0.038	11.627	0.032	0.032	0.000	0.000	0.000	0.000
129	A	142	HOH	0	-0.004	-0.015	19.441	0.004	0.004	0.000	0.000	0.000	0.000
130	A	144	HOH	0	-0.025	-0.020	29.954	0.002	0.002	0.000	0.000	0.000	0.000
131	A	145	HOH	0	-0.035	-0.024	42.167	0.001	0.001	0.000	0.000	0.000	0.000
132	A	146	HOH	0	0.006	-0.004	38.685	0.000	0.000	0.000	0.000	0.000	0.000
133	A	147	HOH	0	0.027	0.025	41.670	0.001	0.001	0.000	0.000	0.000	0.000
134	A	149	HOH	0	-0.005	-0.013	8.139	0.023	0.023	0.000	0.000	0.000	0.000
135	A	150	HOH	0	-0.055	-0.039	43.924	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	HOH	0	-0.043	-0.023	22.922	0.007	0.007	0.000	0.000	0.000	0.000
137	A	152	HOH	0	-0.038	-0.030	39.553	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	153	HOH	0	0.006	-0.001	17.131	0.013	0.013	0.000	0.000	0.000	0.000
139	A	154	HOH	0	0.014	0.017	16.663	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	156	HOH	0	0.000	-0.005	24.633	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	157	HOH	0	-0.029	-0.039	25.933	0.002	0.002	0.000	0.000	0.000	0.000
142	A	158	HOH	0	-0.016	-0.017	44.619	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	160	HOH	0	0.025	0.017	36.832	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	161	HOH	0	0.016	0.028	14.556	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	162	HOH	0	0.029	0.017	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	163	HOH	0	-0.010	-0.009	38.572	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	165	HOH	0	-0.003	0.002	41.627	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	HOH	0	-0.052	-0.042	42.024	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	HOH	0	-0.063	-0.044	24.657	0.005	0.005	0.000	0.000	0.000	0.000
150	A	170	HOH	0	-0.026	-0.018	31.990	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	172	HOH	0	0.001	0.006	35.908	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	HOH	0	0.035	0.021	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	174	HOH	0	0.007	-0.002	27.809	0.005	0.005	0.000	0.000	0.000	0.000
154	A	175	HOH	0	0.009	0.000	42.595	0.000	0.000	0.000	0.000	0.000	0.000
155	A	176	HOH	0	-0.017	-0.018	44.948	0.000	0.000	0.000	0.000	0.000	0.000
156	A	177	HOH	0	-0.038	-0.025	8.387	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	178	HOH	0	-0.054	-0.034	43.327	0.000	0.000	0.000	0.000	0.000	0.000
158	A	179	HOH	0	-0.012	-0.010	36.572	0.001	0.001	0.000	0.000	0.000	0.000
159	A	180	HOH	0	0.001	0.022	25.578	0.005	0.005	0.000	0.000	0.000	0.000
160	A	181	HOH	0	-0.022	-0.046	32.954	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	182	HOH	0	-0.027	-0.017	14.952	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	184	HOH	0	-0.042	-0.027	27.043	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	HOH	0	-0.036	-0.030	9.085	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	187	HOH	0	-0.030	-0.033	40.809	0.000	0.000	0.000	0.000	0.000	0.000
165	A	188	HOH	0	-0.010	0.000	21.345	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	190	HOH	0	-0.043	-0.026	20.953	0.004	0.004	0.000	0.000	0.000	0.000
167	A	194	HOH	0	-0.004	-0.012	33.639	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	195	HOH	0	-0.023	-0.019	31.443	0.000	0.000	0.000	0.000	0.000	0.000
169	A	198	HOH	0	-0.039	-0.047	30.541	0.000	0.000	0.000	0.000	0.000	0.000
170	A	199	HOH	0	-0.047	-0.028	44.121	0.000	0.000	0.000	0.000	0.000	0.000
171	A	200	HOH	0	-0.031	-0.028	5.210	0.250	0.250	0.000	0.000	0.000	0.000
172	A	201	HOH	0	-0.041	-0.030	45.033	0.001	0.001	0.000	0.000	0.000	0.000
173	A	204	HOH	0	-0.008	-0.009	5.472	0.174	0.174	0.000	0.000	0.000	0.000
174	A	206	HOH	0	0.011	0.009	41.621	0.000	0.000	0.000	0.000	0.000	0.000
175	A	208	HOH	0	-0.030	-0.021	13.061	0.005	0.005	0.000	0.000	0.000	0.000
176	A	209	HOH	0	-0.027	-0.017	34.181	0.001	0.001	0.000	0.000	0.000	0.000
177	A	211	HOH	0	-0.018	-0.012	21.466	0.001	0.001	0.000	0.000	0.000	0.000
178	A	212	HOH	0	-0.028	-0.022	31.334	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	213	HOH	0	-0.017	-0.020	34.218	0.000	0.000	0.000	0.000	0.000	0.000
180	A	214	HOH	0	-0.073	-0.062	19.160	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	228	HOH	0	-0.021	-0.020	40.284	0.000	0.000	0.000	0.000	0.000	0.000
182	A	231	HOH	0	0.031	0.018	31.550	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	232	HOH	0	-0.021	-0.034	23.824	0.003	0.003	0.000	0.000	0.000	0.000
184	A	233	HOH	0	-0.073	-0.048	44.155	0.001	0.001	0.000	0.000	0.000	0.000
185	A	235	HOH	0	0.017	0.015	8.858	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	236	HOH	0	-0.056	-0.035	29.751	0.001	0.001	0.000	0.000	0.000	0.000
187	A	237	HOH	0	-0.033	-0.057	39.233	0.000	0.000	0.000	0.000	0.000	0.000
188	A	244	HOH	0	0.004	0.001	41.775	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE)