FMO DATABASE

FMODB ID: P4L9N

Calculation Name: 3K12-A-Xray28

Preferred Name:
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Target Type:
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Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 3K12

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9I3E9

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	203
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1123457.873977
FMO2-HF: Nuclear repulsion	1070920.487853
FMO2-HF: Total energy	-52537.386124
FMO2-MP2: Total energy	-52688.923122

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:4:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

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.
-10.551	-5.599	0.263	-2.315	-2.9	-0.002

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.004

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	6	GLU	-1	-0.950	-0.965	2.963	-9.784	-4.913	0.264	-2.311	-2.825	-0.002
4	A	7	ARG	1	0.858	0.912	5.497	-0.812	-0.731	-0.001	-0.004	-0.075	0.000
5	A	8	PHE	0	0.041	0.027	7.334	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.824	-0.907	11.688	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.013	0.008	15.177	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.026	0.001	17.113	0.052	0.052	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.938	0.969	20.005	0.151	0.151	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.953	0.976	23.107	0.239	0.239	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.875	0.923	25.080	0.074	0.074	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.003	-0.004	28.764	0.008	0.008	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.760	-0.843	31.566	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	17	MET	0	0.021	0.012	33.280	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.027	-0.003	35.570	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.005	-0.001	38.201	0.005	0.005	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.004	0.002	41.139	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.002	0.001	43.946	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.008	-0.013	45.521	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.032	-0.006	45.848	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.009	-0.002	41.050	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.012	-0.006	40.613	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.005	0.003	37.381	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.019	0.018	35.586	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.024	0.016	36.596	0.009	0.009	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.028	0.014	34.381	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.066	0.019	32.882	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.046	0.028	34.668	0.004	0.004	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.720	-0.803	30.552	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.809	-0.869	30.251	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.052	-0.012	31.312	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.042	-0.039	33.466	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.049	0.035	35.265	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.773	-0.872	38.741	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.024	-0.017	41.487	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLN	0	-0.003	0.002	43.343	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.836	-0.898	38.255	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.044	0.030	37.432	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.018	-0.027	39.601	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.954	0.974	41.987	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	GLN	0	0.013	0.012	34.847	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.002	0.009	37.639	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.014	-0.014	38.953	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.817	-0.885	39.127	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.061	-0.054	34.448	0.010	0.010	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.001	0.001	37.434	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.732	-0.832	40.099	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.850	0.933	34.556	0.006	0.006	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.012	0.006	34.381	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.035	0.022	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	GLN	0	0.033	0.047	39.634	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.096	-0.051	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.051	-0.024	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.033	-0.016	41.053	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.044	-0.033	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.850	-0.940	45.193	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.798	0.857	45.225	0.007	0.007	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.033	-0.009	47.458	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	GLN	0	0.029	0.025	48.380	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.007	-0.002	46.200	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.015	-0.001	48.382	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.004	0.020	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.020	0.010	44.744	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.870	0.936	44.528	0.072	0.072	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.005	-0.016	44.256	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.022	-0.011	40.408	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.009	-0.004	42.353	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.019	0.021	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	72	HIS	0	0.024	0.019	40.226	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.972	0.977	45.187	0.050	0.050	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.907	-0.967	47.657	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.744	-0.838	44.038	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.007	0.021	47.563	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.020	0.008	50.050	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.080	0.031	48.469	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.020	-0.003	45.615	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	ASN	0	0.011	-0.003	47.808	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	GLN	0	0.054	0.065	49.848	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.008	0.008	45.477	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.025	0.011	46.350	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.817	-0.911	49.418	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.116	-0.047	50.713	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	TRP	0	-0.016	-0.003	43.972	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.010	0.000	47.412	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.014	0.005	51.068	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.866	-0.920	54.312	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.009	0.002	57.950	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.900	0.950	53.779	0.016	0.016	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.013	0.012	52.706	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.011	0.033	49.063	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.039	-0.030	52.001	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.885	0.918	50.060	0.035	0.035	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.006	0.000	49.773	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	CYS	0	-0.027	0.000	48.311	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.016	0.015	46.857	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.009	0.000	46.081	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.048	-0.025	41.988	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.929	-0.954	37.847	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.105	-0.053	36.705	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.024	-0.016	30.743	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.753	-0.843	30.146	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.018	0.014	31.932	0.010	0.010	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.898	0.934	29.525	0.056	0.056	0.000	0.000	0.000	0.000
104	A	107	TRP	0	0.004	0.013	30.931	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.831	0.913	36.424	0.032	0.032	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.028	-0.018	39.347	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.764	-0.849	36.811	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	111	MET	0	-0.034	-0.011	39.633	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.002	0.011	39.996	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.035	0.023	41.478	0.004	0.004	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.033	-0.004	42.669	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.020	0.007	44.797	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.032	0.025	46.538	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.893	0.964	43.658	0.043	0.043	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.983	-0.981	47.510	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	0	NME	0	-0.007	0.001	50.680	0.003	0.003	0.000	0.000	0.000	0.000
117	A	126	HOH	0	-0.019	-0.020	32.725	0.000	0.000	0.000	0.000	0.000	0.000
118	A	127	HOH	0	-0.003	-0.010	46.920	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	HOH	0	0.020	0.009	46.636	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	HOH	0	-0.021	-0.008	11.540	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	131	HOH	0	-0.025	-0.029	43.052	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	132	HOH	0	-0.044	-0.035	51.812	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	HOH	0	-0.015	-0.020	50.206	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	134	HOH	0	-0.020	-0.020	51.646	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	135	HOH	0	-0.045	-0.047	46.710	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	HOH	0	-0.012	-0.008	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	137	HOH	0	-0.002	-0.004	44.440	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	HOH	0	-0.012	-0.008	11.904	0.056	0.056	0.000	0.000	0.000	0.000
129	A	140	HOH	0	0.004	0.002	41.754	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	142	HOH	0	-0.017	-0.014	48.126	0.000	0.000	0.000	0.000	0.000	0.000
131	A	144	HOH	0	-0.024	-0.018	52.383	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	145	HOH	0	0.029	0.024	12.344	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	147	HOH	0	-0.005	-0.010	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	148	HOH	0	-0.017	-0.018	49.118	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	HOH	0	-0.014	-0.008	57.468	0.000	0.000	0.000	0.000	0.000	0.000
136	A	150	HOH	0	0.028	0.020	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	152	HOH	0	0.029	0.028	47.093	0.001	0.001	0.000	0.000	0.000	0.000
138	A	153	HOH	0	-0.058	-0.041	15.445	0.013	0.013	0.000	0.000	0.000	0.000
139	A	154	HOH	0	-0.049	-0.038	45.539	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	155	HOH	0	-0.013	-0.008	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	158	HOH	0	-0.011	-0.008	44.980	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	HOH	0	-0.005	0.005	47.341	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	HOH	0	-0.018	-0.016	34.379	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	162	HOH	0	-0.052	-0.031	28.530	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	163	HOH	0	0.004	-0.001	35.275	0.003	0.003	0.000	0.000	0.000	0.000
146	A	164	HOH	0	-0.060	-0.056	31.984	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	165	HOH	0	-0.059	-0.053	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	HOH	0	-0.039	-0.025	42.343	0.001	0.001	0.000	0.000	0.000	0.000
149	A	167	HOH	0	0.034	0.016	38.373	0.002	0.002	0.000	0.000	0.000	0.000
150	A	168	HOH	0	-0.011	-0.005	43.503	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	HOH	0	0.033	0.019	6.490	0.195	0.195	0.000	0.000	0.000	0.000
152	A	170	HOH	0	-0.037	-0.021	56.995	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	HOH	0	-0.010	-0.024	38.883	0.002	0.002	0.000	0.000	0.000	0.000
154	A	172	HOH	0	-0.011	0.001	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	173	HOH	0	-0.049	-0.040	43.583	0.001	0.001	0.000	0.000	0.000	0.000
156	A	174	HOH	0	0.032	0.026	5.670	-0.079	-0.079	0.000	0.000	0.000	0.000
157	A	175	HOH	0	-0.005	-0.003	30.287	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	178	HOH	0	-0.015	-0.008	28.360	0.007	0.007	0.000	0.000	0.000	0.000
159	A	179	HOH	0	-0.056	-0.043	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	180	HOH	0	0.024	0.013	59.293	0.000	0.000	0.000	0.000	0.000	0.000
161	A	182	HOH	0	-0.050	-0.027	53.337	0.000	0.000	0.000	0.000	0.000	0.000
162	A	183	HOH	0	-0.035	-0.036	33.240	0.004	0.004	0.000	0.000	0.000	0.000
163	A	184	HOH	0	0.015	0.016	12.431	0.046	0.046	0.000	0.000	0.000	0.000
164	A	185	HOH	0	-0.051	-0.042	36.338	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	191	HOH	0	-0.002	-0.004	53.463	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	HOH	0	-0.014	-0.015	38.047	0.002	0.002	0.000	0.000	0.000	0.000
167	A	194	HOH	0	-0.013	-0.013	50.438	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	HOH	0	-0.044	-0.033	54.930	0.000	0.000	0.000	0.000	0.000	0.000
169	A	197	HOH	0	0.002	-0.001	54.478	0.000	0.000	0.000	0.000	0.000	0.000
170	A	198	HOH	0	-0.030	-0.022	37.852	0.002	0.002	0.000	0.000	0.000	0.000
171	A	199	HOH	0	-0.060	-0.061	37.979	0.002	0.002	0.000	0.000	0.000	0.000
172	A	201	HOH	0	-0.044	-0.032	32.702	0.003	0.003	0.000	0.000	0.000	0.000
173	A	206	HOH	0	-0.020	-0.015	29.409	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	207	HOH	0	-0.047	-0.030	46.094	0.001	0.001	0.000	0.000	0.000	0.000
175	A	212	HOH	0	-0.023	-0.015	21.362	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	216	HOH	0	-0.039	-0.021	38.590	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	221	HOH	0	0.025	0.016	41.940	0.001	0.001	0.000	0.000	0.000	0.000
178	A	231	HOH	0	0.028	0.017	23.759	0.009	0.009	0.000	0.000	0.000	0.000
179	A	235	HOH	0	0.003	0.010	35.442	0.003	0.003	0.000	0.000	0.000	0.000
180	A	240	HOH	0	-0.031	-0.023	14.098	0.006	0.006	0.000	0.000	0.000	0.000
181	A	245	HOH	0	-0.016	-0.014	51.807	0.000	0.000	0.000	0.000	0.000	0.000
182	A	248	HOH	0	0.033	0.022	48.840	0.001	0.001	0.000	0.000	0.000	0.000
183	A	256	HOH	0	0.032	0.028	17.545	0.027	0.027	0.000	0.000	0.000	0.000
184	A	258	HOH	0	-0.095	-0.091	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	290	HOH	0	0.000	-0.004	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	296	HOH	0	-0.071	-0.056	34.714	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	305	HOH	0	-0.004	-0.008	31.225	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	392	HOH	0	-0.008	-0.003	53.682	0.001	0.001	0.000	0.000	0.000	0.000
189	A	406	HOH	0	-0.046	-0.030	59.521	0.001	0.001	0.000	0.000	0.000	0.000
190	A	495	HOH	0	0.016	-0.002	53.071	0.000	0.000	0.000	0.000	0.000	0.000
191	A	500	HOH	0	-0.058	-0.053	10.672	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	521	HOH	0	-0.013	-0.003	32.062	0.003	0.003	0.000	0.000	0.000	0.000
193	A	533	HOH	0	-0.055	-0.039	62.784	0.001	0.001	0.000	0.000	0.000	0.000
194	A	540	HOH	0	-0.034	-0.026	45.292	0.000	0.000	0.000	0.000	0.000	0.000
195	A	545	HOH	0	-0.037	-0.021	44.863	0.001	0.001	0.000	0.000	0.000	0.000
196	B	138	HOH	0	-0.039	-0.028	29.688	0.003	0.003	0.000	0.000	0.000	0.000
197	C	126	HOH	0	0.012	0.011	55.058	0.000	0.000	0.000	0.000	0.000	0.000
198	C	318	HOH	0	-0.022	-0.013	49.833	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	352	HOH	0	0.021	0.017	52.803	0.000	0.000	0.000	0.000	0.000	0.000
200	D	126	HOH	0	0.017	0.011	36.009	-0.002	-0.002	0.000	0.000	0.000	0.000
201	D	161	HOH	0	0.028	0.017	41.890	0.001	0.001	0.000	0.000	0.000	0.000
202	D	285	HOH	0	0.022	0.015	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	313	HOH	0	-0.048	-0.030	39.311	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)