FMO DATABASE

FMODB ID: P5NRZ

Calculation Name: 1GZ2-A-Xray30

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 1GZ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PRS8

Base Structure: X-ray

Registration Date: 2018-09-06

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	246
LigandCharge	SEP=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1543499.57231
FMO2-HF: Nuclear repulsion	1481410.88136
FMO2-HF: Total energy	-62088.69095
FMO2-MP2: Total energy	-62264.489202

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.
0.715	1.843	-0.011	-0.47	-0.648	-0.001

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 : 0.008 / q_NPA : -0.010

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	CYS	0	-0.074	-0.001	3.839	0.862	1.830	-0.012	-0.406	-0.551	-0.001
4	A	6	GLY	0	0.044	0.027	6.352	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.030	0.007	9.949	0.028	0.028	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.057	0.032	12.825	0.050	0.050	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.082	-0.036	9.777	0.108	0.108	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.043	0.027	8.891	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.045	0.021	4.637	0.100	0.132	-0.001	-0.003	-0.028	0.000
10	A	12	THR	0	0.058	0.057	6.379	0.024	0.024	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.037	-0.006	6.757	0.287	0.287	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.044	0.009	6.811	-0.220	-0.220	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.054	0.048	6.273	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.029	-0.019	7.924	0.048	0.048	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.097	0.052	11.333	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.010	-0.006	14.062	0.041	0.041	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.006	-0.020	16.430	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.102	0.049	20.577	0.012	0.012	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.842	0.955	21.424	0.066	0.066	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.739	-0.863	25.471	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.072	-0.038	24.827	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.014	0.020	28.120	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	TRP	0	0.037	0.010	24.086	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	SER	0	0.002	-0.011	25.871	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	ARG	1	1.005	0.996	26.446	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.066	0.055	23.167	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.646	-0.797	21.405	0.075	0.075	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.044	-0.027	21.691	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.022	-0.018	19.343	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	138	CYS	0	-0.055	0.004	15.285	0.010	0.010	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.883	0.928	17.722	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.868	0.951	19.175	0.019	0.019	0.000	0.000	0.000	0.000
33	A	36	TRP	0	0.001	0.022	14.765	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.025	0.026	15.266	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.017	0.001	15.669	0.014	0.014	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.090	0.078	13.865	0.019	0.019	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.026	0.053	13.846	0.038	0.038	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.028	-0.004	15.178	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.010	0.010	16.525	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.035	-0.027	15.241	0.018	0.018	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.039	0.029	16.059	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.031	0.027	15.984	0.021	0.021	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.842	0.903	11.278	-0.450	-0.450	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.036	-0.002	15.877	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.052	0.010	18.201	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.045	0.023	15.220	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.648	-0.806	12.730	0.316	0.316	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.057	-0.017	14.839	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.913	0.941	17.219	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.022	0.040	10.605	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.054	-0.018	14.543	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.007	-0.002	16.166	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.817	-0.882	15.220	0.013	0.013	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.014	0.005	13.579	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.072	-0.033	16.437	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.019	0.016	19.714	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.023	0.013	19.791	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	SEP	-2	-1.668	-1.792	20.716	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.913	0.970	19.207	0.113	0.113	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.038	-0.051	17.958	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.035	0.025	17.680	0.012	0.012	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.908	-0.947	14.137	-0.323	-0.323	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.020	-0.027	16.062	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.066	-0.037	18.345	0.024	0.024	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.021	-0.008	18.354	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.872	-0.909	19.418	-0.107	-0.107	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.041	0.029	20.412	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.066	-0.040	22.113	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.787	-0.886	23.745	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.026	-0.017	26.665	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.794	0.886	26.354	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.045	0.034	20.805	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	TRP	0	-0.131	-0.069	23.586	0.013	0.013	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.094	0.032	19.951	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.022	-0.016	20.143	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.056	-0.002	21.469	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.014	-0.030	24.378	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.927	0.970	27.777	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	82	PRO	0	0.000	-0.001	29.540	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.014	0.002	32.234	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.051	0.021	35.982	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.049	-0.034	33.301	0.003	0.003	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.967	0.969	35.267	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.001	-0.003	31.175	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.024	0.015	28.061	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.920	0.960	25.772	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	90	TRP	0	0.007	0.029	20.462	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.065	-0.038	20.928	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.708	-0.813	16.348	0.209	0.209	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.033	0.036	18.416	0.023	0.023	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.053	-0.023	16.720	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.048	0.014	19.970	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.044	-0.002	21.922	0.011	0.011	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.949	0.978	20.896	-0.152	-0.152	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.021	-0.003	20.735	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.003	-0.006	22.835	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.035	-0.013	24.282	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	TRP	0	-0.008	-0.022	25.985	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	102	HIS	0	0.088	0.044	28.967	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.886	0.921	31.070	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.015	0.038	33.930	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.056	0.012	36.125	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.928	0.952	37.883	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.051	0.040	32.778	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.878	0.922	32.630	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.907	0.965	34.569	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.036	0.013	36.239	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	GLY	0	-0.001	-0.003	34.359	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.888	0.986	32.667	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	130	CYS	0	0.022	0.023	28.251	0.004	0.004	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.042	0.024	25.730	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.012	0.015	25.210	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.009	-0.007	20.195	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.751	0.848	24.762	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.739	-0.861	26.556	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.788	-0.876	27.900	0.010	0.010	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.814	-0.866	28.184	0.024	0.024	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.075	0.070	25.025	0.005	0.005	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.016	0.016	22.006	0.007	0.007	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.038	0.018	22.196	0.012	0.012	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.050	-0.018	24.250	0.009	0.009	0.000	0.000	0.000	0.000
122	A	125	TRP	0	0.061	0.037	21.812	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.038	-0.015	26.981	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.046	-0.009	29.489	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.845	0.904	30.373	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.018	0.002	32.461	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	THR	0	0.001	0.009	31.261	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.753	-0.816	31.933	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.894	0.941	30.360	0.016	0.016	0.000	0.000	0.000	0.000
130	A	134	ASN	0	0.011	0.015	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.083	0.072	23.732	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	PHE	0	-0.078	-0.066	20.225	0.009	0.009	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.102	0.063	15.677	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.844	0.939	11.137	-0.316	-0.316	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.031	0.021	10.317	0.007	0.007	0.000	0.000	0.000	0.000
136	A	141	ALA	0	-0.061	-0.030	9.134	0.057	0.057	0.000	0.000	0.000	0.000
137	A	142	ALA	-1	-0.828	-0.901	6.082	0.465	0.465	0.000	0.000	0.000	0.000
138	A	2004	HOH	0	0.008	0.004	14.536	0.016	0.016	0.000	0.000	0.000	0.000
139	A	2007	HOH	0	0.005	-0.001	10.280	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	2008	HOH	0	-0.022	-0.034	10.008	0.019	0.019	0.000	0.000	0.000	0.000
141	A	2009	HOH	0	-0.012	-0.034	10.512	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	2011	HOH	0	-0.093	-0.073	8.906	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	2013	HOH	0	-0.044	-0.027	3.908	0.295	0.423	0.002	-0.061	-0.069	0.000
144	A	2014	HOH	0	0.013	0.004	19.981	0.004	0.004	0.000	0.000	0.000	0.000
145	A	2015	HOH	0	0.036	0.013	22.413	0.002	0.002	0.000	0.000	0.000	0.000
146	A	2017	HOH	0	-0.021	-0.008	32.801	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2018	HOH	0	-0.044	-0.033	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	2019	HOH	0	-0.029	-0.018	31.213	0.001	0.001	0.000	0.000	0.000	0.000
149	A	2024	HOH	0	-0.029	-0.018	26.619	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	2025	HOH	0	-0.016	-0.019	25.890	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	2027	HOH	0	-0.033	-0.026	27.918	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	2029	HOH	0	-0.042	-0.031	18.821	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	2030	HOH	0	-0.039	-0.027	20.660	0.001	0.001	0.000	0.000	0.000	0.000
154	A	2035	HOH	0	-0.025	-0.029	12.318	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	2036	HOH	0	-0.037	-0.025	11.437	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	2038	HOH	0	0.040	0.043	13.926	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	2039	HOH	0	-0.014	-0.009	18.039	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	2041	HOH	0	-0.041	-0.047	17.611	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	2043	HOH	0	0.013	-0.009	18.575	0.004	0.004	0.000	0.000	0.000	0.000
160	A	2044	HOH	0	-0.023	0.000	18.274	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	2045	HOH	0	-0.043	-0.047	13.669	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	2048	HOH	0	-0.041	-0.039	19.454	0.006	0.006	0.000	0.000	0.000	0.000
163	A	2051	HOH	0	-0.043	-0.044	14.247	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2053	HOH	0	-0.011	-0.010	20.454	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2054	HOH	0	0.031	0.023	20.882	0.002	0.002	0.000	0.000	0.000	0.000
166	A	2056	HOH	0	-0.042	-0.037	14.996	0.010	0.010	0.000	0.000	0.000	0.000
167	A	2057	HOH	0	0.029	0.004	18.436	0.003	0.003	0.000	0.000	0.000	0.000
168	A	2058	HOH	0	0.048	0.032	13.115	0.024	0.024	0.000	0.000	0.000	0.000
169	A	2059	HOH	0	-0.016	-0.008	13.521	0.004	0.004	0.000	0.000	0.000	0.000
170	A	2061	HOH	0	0.039	0.033	22.992	0.004	0.004	0.000	0.000	0.000	0.000
171	A	2063	HOH	0	-0.004	-0.014	13.317	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	2064	HOH	0	-0.033	-0.018	18.001	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	2065	HOH	0	-0.027	-0.019	16.206	0.013	0.013	0.000	0.000	0.000	0.000
174	A	2066	HOH	0	-0.014	-0.019	17.549	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	2067	HOH	0	-0.009	-0.012	26.305	0.002	0.002	0.000	0.000	0.000	0.000
176	A	2068	HOH	0	-0.036	-0.044	25.795	0.002	0.002	0.000	0.000	0.000	0.000
177	A	2069	HOH	0	-0.049	-0.030	25.030	0.000	0.000	0.000	0.000	0.000	0.000
178	A	2070	HOH	0	-0.051	-0.026	22.697	0.001	0.001	0.000	0.000	0.000	0.000
179	A	2071	HOH	0	-0.035	-0.037	18.997	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	2072	HOH	0	-0.061	-0.054	18.321	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	2073	HOH	0	0.024	0.017	23.831	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2074	HOH	0	-0.036	-0.020	26.526	0.001	0.001	0.000	0.000	0.000	0.000
183	A	2076	HOH	0	0.008	0.005	25.684	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2077	HOH	0	-0.057	-0.042	25.401	0.002	0.002	0.000	0.000	0.000	0.000
185	A	2078	HOH	0	-0.062	-0.042	25.141	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	2079	HOH	0	-0.005	-0.009	27.514	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	2081	HOH	0	0.041	0.031	30.776	0.001	0.001	0.000	0.000	0.000	0.000
188	A	2082	HOH	0	-0.024	-0.027	30.885	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2084	HOH	0	0.021	0.032	34.444	0.002	0.002	0.000	0.000	0.000	0.000
190	A	2085	HOH	0	0.010	-0.007	30.392	0.000	0.000	0.000	0.000	0.000	0.000
191	A	2086	HOH	0	0.049	0.031	31.048	0.001	0.001	0.000	0.000	0.000	0.000
192	A	2087	HOH	0	-0.025	-0.017	27.822	0.002	0.002	0.000	0.000	0.000	0.000
193	A	2088	HOH	0	-0.030	-0.023	27.808	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	2090	HOH	0	-0.042	-0.029	22.830	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	2091	HOH	0	-0.091	-0.075	14.260	0.020	0.020	0.000	0.000	0.000	0.000
196	A	2092	HOH	0	-0.017	-0.027	14.976	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	2093	HOH	0	0.032	0.009	14.299	0.007	0.007	0.000	0.000	0.000	0.000
198	A	2094	HOH	0	-0.072	-0.070	15.728	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	2095	HOH	0	-0.034	-0.030	17.607	0.004	0.004	0.000	0.000	0.000	0.000
200	A	2096	HOH	0	-0.001	-0.012	23.522	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	2097	HOH	0	0.036	0.005	19.573	0.003	0.003	0.000	0.000	0.000	0.000
202	A	2098	HOH	0	0.033	0.021	20.079	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	2100	HOH	0	-0.036	-0.025	25.776	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	2102	HOH	0	0.006	-0.005	23.523	0.002	0.002	0.000	0.000	0.000	0.000
205	A	2103	HOH	0	-0.001	0.004	25.389	0.001	0.001	0.000	0.000	0.000	0.000
206	A	2104	HOH	0	0.058	0.029	20.524	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	2106	HOH	0	-0.034	-0.021	28.037	0.001	0.001	0.000	0.000	0.000	0.000
208	A	2107	HOH	0	0.021	0.024	27.817	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	2108	HOH	0	0.012	0.010	28.162	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	2109	HOH	0	0.016	0.000	36.464	0.001	0.001	0.000	0.000	0.000	0.000
211	A	2112	HOH	0	-0.016	-0.020	37.638	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	2113	HOH	0	0.039	0.025	34.456	0.000	0.000	0.000	0.000	0.000	0.000
213	A	2114	HOH	0	-0.008	-0.011	31.245	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2116	HOH	0	-0.039	-0.029	36.639	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	2117	HOH	0	0.035	0.019	40.256	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2119	HOH	0	0.027	0.027	35.742	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2120	HOH	0	0.032	0.028	31.134	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2121	HOH	0	-0.023	-0.017	34.767	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2123	HOH	0	0.038	-0.015	34.893	0.000	0.000	0.000	0.000	0.000	0.000
220	A	2124	HOH	0	0.013	0.000	28.698	0.000	0.000	0.000	0.000	0.000	0.000
221	A	2125	HOH	0	-0.019	-0.012	31.335	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2126	HOH	0	0.056	0.034	35.721	0.001	0.001	0.000	0.000	0.000	0.000
223	A	2127	HOH	0	-0.062	-0.048	27.806	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	2128	HOH	0	-0.022	-0.010	29.566	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	2130	HOH	0	0.009	0.007	30.151	0.001	0.001	0.000	0.000	0.000	0.000
226	A	2132	HOH	0	-0.033	-0.015	33.184	0.001	0.001	0.000	0.000	0.000	0.000
227	A	2133	HOH	0	-0.028	-0.022	26.469	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2134	HOH	0	-0.049	-0.041	33.164	0.000	0.000	0.000	0.000	0.000	0.000
229	A	2135	HOH	0	-0.011	-0.025	26.991	0.002	0.002	0.000	0.000	0.000	0.000
230	A	2136	HOH	0	-0.016	-0.016	23.085	0.003	0.003	0.000	0.000	0.000	0.000
231	A	2137	HOH	0	-0.019	-0.026	19.212	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	2138	HOH	0	0.012	0.003	27.709	0.000	0.000	0.000	0.000	0.000	0.000
233	A	2139	HOH	0	0.017	0.014	29.744	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2140	HOH	0	-0.017	-0.019	34.151	0.000	0.000	0.000	0.000	0.000	0.000
235	A	2141	HOH	0	0.006	0.015	34.200	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	2142	HOH	0	-0.011	-0.013	30.897	0.001	0.001	0.000	0.000	0.000	0.000
237	A	2144	HOH	0	0.028	0.014	36.261	0.000	0.000	0.000	0.000	0.000	0.000
238	A	2145	HOH	0	-0.039	-0.033	34.115	0.000	0.000	0.000	0.000	0.000	0.000
239	A	2146	HOH	0	-0.043	-0.037	35.188	0.000	0.000	0.000	0.000	0.000	0.000
240	A	2147	HOH	0	-0.026	-0.033	32.389	0.001	0.001	0.000	0.000	0.000	0.000
241	A	2148	HOH	0	-0.007	0.000	34.260	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2149	HOH	0	0.002	0.003	30.431	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2150	HOH	0	-0.012	-0.015	14.177	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	2151	HOH	0	-0.071	-0.069	15.030	0.006	0.006	0.000	0.000	0.000	0.000
245	A	2152	HOH	0	-0.031	-0.028	7.531	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	2153	HOH	0	-0.036	-0.018	8.991	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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