FMO DATABASE

FMODB ID: P7M2K

Calculation Name: 4P0T-A-Xray28

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 4P0T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NSP4

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	245
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1712150.672019
FMO2-HF: Nuclear repulsion	1645772.682868
FMO2-HF: Total energy	-66377.989151
FMO2-MP2: Total energy	-66567.449645

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:14:ACE)

Summations of interaction energy for fragment #1(A:14: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.
-7.418	-9.826	17.92	-10.254	-5.257	-0.024

Interaction energy analysis for fragmet #1(A:14:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.046

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	16	ALA	0	0.001	0.012	3.784	0.500	1.861	-0.019	-0.651	-0.691	-0.002
4	A	17	THR	0	-0.012	0.033	5.087	0.671	0.747	-0.001	-0.005	-0.070	0.000
5	A	18	ILE	0	0.015	0.006	6.764	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.022	-0.006	10.054	0.117	0.117	0.000	0.000	0.000	0.000
7	A	20	LEU	0	0.001	-0.004	12.808	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	21	VAL	0	0.035	0.010	15.431	0.022	0.022	0.000	0.000	0.000	0.000
9	A	22	GLY	0	0.047	0.015	18.741	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	23	THR	0	-0.036	0.020	21.503	0.014	0.014	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.781	-0.896	23.685	0.091	0.091	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.794	-0.857	20.605	0.169	0.169	0.000	0.000	0.000	0.000
13	A	26	ALA	0	0.040	0.025	19.961	0.018	0.018	0.000	0.000	0.000	0.000
14	A	27	LEU	0	0.050	0.015	20.726	0.010	0.010	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.018	-0.004	17.154	0.002	0.002	0.000	0.000	0.000	0.000
16	A	29	GLN	0	0.016	0.033	16.172	0.025	0.025	0.000	0.000	0.000	0.000
17	A	30	GLN	0	-0.008	0.004	16.323	0.009	0.009	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.009	-0.006	15.883	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.013	-0.005	12.278	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	33	ASP	-1	-0.858	-0.931	12.516	0.358	0.358	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.059	-0.039	14.420	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	35	MET	0	-0.092	-0.048	11.038	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.037	-0.017	7.752	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.899	0.971	10.991	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.933	-0.921	13.101	0.119	0.119	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.892	-0.981	12.021	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	40	CYS	0	-0.136	-0.028	8.975	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	41	ALA	0	0.040	0.032	9.324	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	42	SER	0	0.015	0.029	6.644	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.866	-0.938	2.204	-5.604	-5.573	6.017	-3.933	-2.115	-0.028
31	A	44	LEU	0	0.021	-0.009	3.155	-1.373	-0.717	0.269	-0.700	-0.225	-0.005
32	A	45	LYS	1	0.893	0.962	1.857	-2.428	-6.968	11.655	-4.953	-2.161	0.011
33	A	46	VAL	0	0.043	0.016	4.947	-0.444	-0.468	-0.001	-0.004	0.029	0.000
34	A	47	HIS	0	-0.013	0.002	7.450	0.032	0.032	0.000	0.000	0.000	0.000
35	A	48	LEU	0	0.001	0.005	11.173	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	49	ALA	0	0.015	0.006	14.882	0.010	0.010	0.000	0.000	0.000	0.000
37	A	50	LYS	1	0.902	0.954	17.883	-0.155	-0.155	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.033	-0.003	21.140	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	52	LEU	0	-0.001	0.027	18.490	0.013	0.013	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.077	0.045	22.079	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	54	LEU	0	-0.023	-0.015	15.832	0.008	0.008	0.000	0.000	0.000	0.000
42	A	55	PRO	0	0.002	0.004	18.957	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.046	0.018	20.590	0.001	0.001	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.022	-0.020	21.674	0.010	0.010	0.000	0.000	0.000	0.000
45	A	58	VAL	0	-0.008	0.026	15.512	0.018	0.018	0.000	0.000	0.000	0.000
46	A	59	ASN	0	0.030	0.011	14.193	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.889	0.923	14.410	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	61	PRO	0	0.020	0.014	9.371	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	62	ARG	1	0.918	0.964	6.471	1.152	1.152	0.000	0.000	0.000	0.000
50	A	63	ILE	0	0.020	0.004	8.816	0.057	0.057	0.000	0.000	0.000	0.000
51	A	64	ASP	-1	-0.782	-0.878	8.251	-0.690	-0.690	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.004	-0.002	11.414	0.001	0.001	0.000	0.000	0.000	0.000
53	A	66	ILE	0	0.000	0.010	12.984	0.052	0.052	0.000	0.000	0.000	0.000
54	A	67	VAL	0	0.005	-0.003	15.263	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	68	PHE	0	0.011	0.008	17.512	0.024	0.024	0.000	0.000	0.000	0.000
56	A	69	VAL	0	0.011	0.007	19.087	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	70	VAL	0	-0.024	-0.002	21.840	0.004	0.004	0.000	0.000	0.000	0.000
58	A	71	ASN	0	0.019	-0.014	25.608	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	72	LEU	0	0.032	0.001	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	73	HIS	0	0.008	0.032	31.171	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.031	-0.005	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.993	0.977	31.546	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	76	TYR	0	0.015	0.014	27.980	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	SER	0	0.022	0.010	26.369	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	78	LEU	0	-0.016	-0.011	27.858	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	79	GLN	0	0.018	0.013	29.646	0.001	0.001	0.000	0.000	0.000	0.000
67	A	80	ASN	0	-0.016	-0.015	24.094	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	81	THR	0	0.013	0.015	24.718	0.003	0.003	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.757	-0.843	26.254	0.020	0.020	0.000	0.000	0.000	0.000
70	A	83	GLU	-1	-0.806	-0.892	28.463	0.032	0.032	0.000	0.000	0.000	0.000
71	A	84	SER	0	0.009	-0.003	23.087	0.002	0.002	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.018	-0.007	23.760	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	ARG	1	0.935	0.981	25.363	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	87	HIS	0	-0.041	-0.008	23.897	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	88	VAL	0	-0.048	-0.011	20.447	0.001	0.001	0.000	0.000	0.000	0.000
76	A	89	ASP	-1	-0.714	-0.840	21.304	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	90	ALA	0	0.083	0.028	22.268	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	91	SER	0	0.002	0.007	20.923	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	92	PHE	0	-0.027	-0.002	14.899	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	93	PHE	0	-0.020	-0.004	19.735	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.017	0.016	21.489	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.053	0.015	20.434	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.810	0.904	13.718	0.238	0.238	0.000	0.000	0.000	0.000
84	A	97	VAL	0	0.028	0.029	16.794	0.018	0.018	0.000	0.000	0.000	0.000
85	A	98	CYS	0	-0.005	0.001	18.637	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	99	PHE	0	0.034	0.025	20.178	0.016	0.016	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.011	-0.008	19.683	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	101	ALA	0	0.026	0.028	22.698	0.010	0.010	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.014	-0.009	24.997	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.048	0.000	26.957	0.000	0.000	0.000	0.000	0.000	0.000
91	A	104	ALA	0	0.022	-0.009	30.047	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.041	-0.009	31.281	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	106	ARG	1	0.823	0.921	30.505	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.873	-0.923	34.988	0.020	0.020	0.000	0.000	0.000	0.000
95	A	108	SER	0	0.003	0.022	35.787	0.000	0.000	0.000	0.000	0.000	0.000
96	A	109	HIS	0	-0.002	0.022	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	110	CYS	0	0.005	0.011	35.900	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	111	SER	0	0.056	0.003	36.191	0.000	0.000	0.000	0.000	0.000	0.000
99	A	112	ILE	0	0.035	0.010	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	113	HIS	0	-0.010	-0.010	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.915	0.944	32.465	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	115	HIS	0	0.015	0.004	33.166	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.026	-0.015	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	117	VAL	0	0.037	0.014	28.809	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.013	0.021	29.775	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.941	0.985	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.007	0.005	27.962	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.007	0.004	27.189	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	HIS	0	-0.010	-0.002	28.116	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	123	THR	0	-0.033	-0.012	30.987	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	124	TYR	0	-0.051	-0.042	25.898	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	125	GLN	0	-0.014	0.006	26.204	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.040	-0.020	22.969	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	127	PRO	0	-0.008	-0.005	21.740	0.009	0.009	0.000	0.000	0.000	0.000
115	A	128	LEU	0	0.013	0.011	23.802	0.007	0.007	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.016	-0.012	20.695	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	TYR	0	0.042	0.031	24.518	0.007	0.007	0.000	0.000	0.000	0.000
118	A	131	CYS	0	0.029	0.024	23.382	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.793	-0.888	25.426	0.058	0.058	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.013	-0.022	20.772	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.847	-0.911	23.680	0.086	0.086	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.060	-0.016	26.325	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.842	-0.922	23.075	0.082	0.082	0.000	0.000	0.000	0.000
124	A	137	GLY	0	0.099	0.038	23.169	0.001	0.001	0.000	0.000	0.000	0.000
125	A	138	PHE	0	-0.017	-0.019	23.824	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.855	0.885	19.600	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	140	ALA	0	0.009	0.020	19.442	0.004	0.004	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.006	-0.007	19.196	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	142	MET	0	-0.034	-0.016	19.501	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.035	0.016	15.566	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	144	GLN	0	0.042	0.040	15.371	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	145	ARG	1	0.857	0.889	16.313	0.035	0.035	0.000	0.000	0.000	0.000
133	A	146	LEU	0	0.009	-0.022	14.784	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	147	VAL	0	0.029	0.036	11.033	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.910	0.972	12.335	0.135	0.135	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.003	-0.011	14.661	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.014	0.011	7.798	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	151	GLN	0	0.024	-0.003	10.041	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	152	ILE	0	-0.039	-0.007	11.414	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.061	-0.021	12.942	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.058	-0.023	8.820	0.012	0.012	0.000	0.000	0.000	0.000
142	A	155	GLY	0	-0.018	0.013	10.872	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	156	HIS	0	0.022	-0.004	7.054	0.231	0.231	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.015	-0.008	12.461	0.048	0.048	0.000	0.000	0.000	0.000
145	A	158	PRO	0	0.056	0.035	15.819	0.023	0.023	0.000	0.000	0.000	0.000
146	A	159	GLY	0	0.045	0.054	18.704	0.028	0.028	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.008	0.007	18.871	0.030	0.030	0.000	0.000	0.000	0.000
148	A	161	SER	0	0.053	0.044	17.696	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.035	-0.001	16.900	0.023	0.023	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.045	0.022	18.648	0.022	0.022	0.000	0.000	0.000	0.000
151	A	164	ASN	0	-0.017	-0.005	21.592	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	165	LEU	0	0.003	0.019	17.712	0.011	0.011	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.043	0.061	22.290	0.016	0.016	0.000	0.000	0.000	0.000
154	A	167	SER	0	-0.013	-0.002	25.199	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	168	NME	0	0.000	0.014	28.071	0.005	0.005	0.000	0.000	0.000	0.000
156	A	201	HOH	0	-0.036	-0.063	17.177	0.002	0.002	0.000	0.000	0.000	0.000
157	A	202	HOH	0	0.040	0.031	17.706	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	203	HOH	0	-0.046	-0.056	20.193	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	204	HOH	0	-0.085	-0.077	28.089	0.000	0.000	0.000	0.000	0.000	0.000
160	A	205	HOH	0	-0.043	-0.040	40.479	0.000	0.000	0.000	0.000	0.000	0.000
161	A	206	HOH	0	-0.042	-0.050	24.347	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	207	HOH	0	0.042	0.027	4.274	0.478	0.510	0.000	-0.008	-0.024	0.000
163	A	208	HOH	0	-0.017	-0.025	34.711	0.001	0.001	0.000	0.000	0.000	0.000
164	A	209	HOH	0	-0.050	-0.039	25.097	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	HOH	0	-0.033	-0.044	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	211	HOH	0	-0.031	-0.015	26.177	0.002	0.002	0.000	0.000	0.000	0.000
167	A	212	HOH	0	-0.007	-0.031	19.938	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	213	HOH	0	0.042	0.021	25.146	0.005	0.005	0.000	0.000	0.000	0.000
169	A	214	HOH	0	-0.036	-0.038	25.787	0.002	0.002	0.000	0.000	0.000	0.000
170	A	215	HOH	0	-0.010	0.002	28.781	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	216	HOH	0	-0.003	0.005	13.633	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	217	HOH	0	-0.051	-0.034	25.279	0.002	0.002	0.000	0.000	0.000	0.000
173	A	218	HOH	0	-0.016	-0.005	29.580	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	HOH	0	0.022	0.012	27.575	0.000	0.000	0.000	0.000	0.000	0.000
175	A	220	HOH	0	-0.042	-0.031	25.911	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	221	HOH	0	-0.037	-0.026	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	222	HOH	0	-0.052	-0.040	17.185	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	223	HOH	0	-0.012	-0.016	27.919	0.000	0.000	0.000	0.000	0.000	0.000
179	A	224	HOH	0	-0.048	-0.028	22.569	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	225	HOH	0	0.026	0.021	23.608	0.002	0.002	0.000	0.000	0.000	0.000
181	A	226	HOH	0	0.017	0.013	35.390	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	227	HOH	0	-0.017	-0.004	15.849	0.019	0.019	0.000	0.000	0.000	0.000
183	A	228	HOH	0	-0.017	-0.012	25.210	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	229	HOH	0	-0.022	-0.016	20.667	0.010	0.010	0.000	0.000	0.000	0.000
185	A	230	HOH	0	-0.017	-0.008	18.583	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	231	HOH	0	-0.038	-0.022	19.833	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	232	HOH	0	-0.031	-0.016	13.423	0.026	0.026	0.000	0.000	0.000	0.000
188	A	233	HOH	0	-0.008	0.000	20.900	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	234	HOH	0	-0.010	-0.018	13.379	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	235	HOH	0	0.028	0.017	28.564	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	HOH	0	0.002	0.000	32.554	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	237	HOH	0	-0.025	-0.046	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	238	HOH	0	-0.038	-0.016	38.831	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	269	HOH	0	-0.013	-0.012	21.525	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	270	HOH	0	-0.021	-0.018	19.218	0.002	0.002	0.000	0.000	0.000	0.000
196	A	271	HOH	0	-0.020	-0.016	25.352	0.001	0.001	0.000	0.000	0.000	0.000
197	A	272	HOH	0	-0.029	-0.035	15.173	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	273	HOH	0	0.025	0.015	41.540	0.000	0.000	0.000	0.000	0.000	0.000
199	A	274	HOH	0	0.002	0.009	15.449	0.022	0.022	0.000	0.000	0.000	0.000
200	A	275	HOH	0	0.000	0.011	27.825	0.002	0.002	0.000	0.000	0.000	0.000
201	A	276	HOH	0	0.035	0.022	15.967	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	278	HOH	0	-0.014	-0.019	15.054	0.005	0.005	0.000	0.000	0.000	0.000
203	A	279	HOH	0	-0.027	-0.029	33.215	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	281	HOH	0	-0.012	-0.019	32.626	0.001	0.001	0.000	0.000	0.000	0.000
205	A	283	HOH	0	-0.029	-0.018	15.314	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	286	HOH	0	-0.027	-0.018	13.994	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	287	HOH	0	0.005	0.012	18.453	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	289	HOH	0	0.019	0.022	19.920	0.004	0.004	0.000	0.000	0.000	0.000
209	A	290	HOH	0	-0.018	-0.002	24.211	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	291	HOH	0	-0.013	-0.010	35.848	0.000	0.000	0.000	0.000	0.000	0.000
211	A	292	HOH	0	-0.045	-0.047	33.797	0.000	0.000	0.000	0.000	0.000	0.000
212	A	294	HOH	0	0.035	0.034	24.775	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	295	HOH	0	-0.041	-0.041	29.955	0.000	0.000	0.000	0.000	0.000	0.000
214	A	296	HOH	0	-0.010	-0.011	11.766	0.041	0.041	0.000	0.000	0.000	0.000
215	A	298	HOH	0	-0.036	-0.025	21.023	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	299	HOH	0	0.024	0.012	29.501	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	300	HOH	0	0.000	0.010	21.065	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	301	HOH	0	-0.067	-0.068	5.790	0.092	0.092	0.000	0.000	0.000	0.000
219	A	302	HOH	0	-0.056	-0.041	33.860	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	303	HOH	0	-0.022	-0.020	22.826	0.001	0.001	0.000	0.000	0.000	0.000
221	A	306	HOH	0	-0.003	0.012	19.894	0.000	0.000	0.000	0.000	0.000	0.000
222	A	307	HOH	0	0.029	0.021	40.235	0.000	0.000	0.000	0.000	0.000	0.000
223	A	308	HOH	0	-0.043	-0.015	33.756	0.001	0.001	0.000	0.000	0.000	0.000
224	A	311	HOH	0	-0.036	-0.029	33.298	0.000	0.000	0.000	0.000	0.000	0.000
225	A	313	HOH	0	-0.020	-0.029	33.156	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	318	HOH	0	0.002	-0.008	34.304	0.001	0.001	0.000	0.000	0.000	0.000
227	A	319	HOH	0	-0.024	-0.031	23.920	0.001	0.001	0.000	0.000	0.000	0.000
228	A	320	HOH	0	0.060	0.089	19.044	0.003	0.003	0.000	0.000	0.000	0.000
229	A	321	HOH	0	-0.043	-0.051	20.446	0.005	0.005	0.000	0.000	0.000	0.000
230	A	322	HOH	0	-0.028	-0.012	31.913	0.002	0.002	0.000	0.000	0.000	0.000
231	A	324	HOH	0	-0.063	-0.052	21.888	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	327	HOH	0	0.032	0.024	5.890	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	333	HOH	0	-0.052	-0.062	9.428	0.012	0.012	0.000	0.000	0.000	0.000
234	A	336	HOH	0	-0.011	-0.015	20.916	0.007	0.007	0.000	0.000	0.000	0.000
235	A	337	HOH	0	-0.012	-0.016	16.743	0.000	0.000	0.000	0.000	0.000	0.000
236	A	338	HOH	0	0.010	0.017	8.039	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	339	HOH	0	0.001	0.003	14.018	0.017	0.017	0.000	0.000	0.000	0.000
238	A	340	HOH	0	-0.024	-0.027	11.132	-0.032	-0.032	0.000	0.000	0.000	0.000
239	B	305	HOH	0	-0.018	-0.012	23.510	0.003	0.003	0.000	0.000	0.000	0.000
240	B	318	HOH	0	-0.050	-0.033	24.148	0.002	0.002	0.000	0.000	0.000	0.000
241	B	410	HOH	0	-0.026	-0.013	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	414	HOH	0	0.025	0.043	25.200	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	425	HOH	0	0.018	0.005	17.787	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	427	HOH	0	-0.033	-0.048	20.935	0.003	0.003	0.000	0.000	0.000	0.000
245	B	436	HOH	0	0.026	0.013	17.948	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE)