FMO DATABASE

FMODB ID: XYNJ2

Calculation Name: 3PO8-A-Xray33

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 3PO8

Chain ID: A

ChEMBL ID:

UniProt ID: P71590

Base Structure: X-ray

Registration Date: 2018-09-07

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	213
LigandCharge	PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-981842.438517
FMO2-HF: Nuclear repulsion	934969.326044
FMO2-HF: Total energy	-46873.112472
FMO2-MP2: Total energy	-47007.392424

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
19.168	-6.666	26.847	2.453	-3.466	-0.019

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : -0.068

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

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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	4	THR	0	-0.057	-0.010	3.859	0.995	2.064	-0.015	-0.598	-0.456	-0.002
4	A	5	SER	0	0.008	0.013	7.492	0.013	0.013	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.052	0.025	10.832	0.074	0.074	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.037	-0.033	14.239	0.034	0.034	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.031	-0.001	17.541	0.015	0.015	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.010	0.006	21.016	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.020	-0.008	23.789	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.871	-0.929	27.466	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.771	-0.842	29.466	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.014	0.021	31.564	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.079	-0.057	30.642	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.023	0.020	27.700	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.811	0.883	26.030	0.106	0.106	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.026	0.003	20.646	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.090	-0.042	20.122	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.014	0.037	14.221	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.012	0.023	15.040	0.025	0.025	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.908	0.948	14.938	0.171	0.171	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.826	-0.886	12.307	-0.491	-0.491	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.011	0.008	14.834	0.059	0.059	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.008	0.022	17.919	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.001	0.016	17.719	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.010	0.010	21.760	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.013	0.005	23.668	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.060	0.013	26.982	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.865	0.956	30.747	0.073	0.073	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.023	-0.013	33.200	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.003	-0.004	32.248	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.867	-0.935	30.667	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.011	0.030	28.242	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.048	0.051	22.648	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.014	0.027	24.032	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.891	0.960	26.028	0.098	0.098	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.039	0.008	28.331	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.047	-0.010	31.796	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.664	-0.805	34.653	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.019	-0.033	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.010	0.012	38.087	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.036	0.008	31.928	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.001	-0.035	34.071	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.688	0.837	33.644	0.064	0.064	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.894	0.939	28.596	0.107	0.107	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.083	0.064	30.242	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.031	0.017	24.739	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.810	-0.888	23.628	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.003	-0.004	18.323	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.762	0.850	18.882	0.162	0.162	0.000	0.000	0.000	0.000
50	A	51	TRP	0	-0.020	-0.010	9.913	0.023	0.023	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.730	-0.854	11.865	-0.525	-0.525	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.007	0.009	8.867	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.045	-0.017	5.802	-0.746	-0.746	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.031	0.008	9.310	0.097	0.097	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.009	0.000	13.025	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.007	-0.004	15.937	0.037	0.037	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.011	0.000	19.248	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.013	0.001	22.416	0.012	0.012	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.734	-0.820	25.701	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.077	-0.038	27.695	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.016	0.013	30.898	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.004	-0.002	32.865	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.028	-0.026	34.830	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.043	-0.019	36.875	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.078	0.077	34.023	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.014	-0.024	27.876	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.023	0.023	30.234	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.008	0.001	23.761	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.044	0.028	23.945	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.034	-0.014	28.107	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.029	0.048	29.154	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.016	0.010	30.281	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.029	-0.008	26.830	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.026	0.065	29.103	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.774	-0.894	23.930	-0.145	-0.145	0.000	0.000	0.000	0.000
76	A	77	TRP	0	-0.031	-0.013	21.822	0.019	0.019	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.009	0.017	15.883	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.002	0.003	17.914	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.010	0.017	16.558	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.810	-0.920	15.490	-0.207	-0.207	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.013	0.015	17.400	0.029	0.029	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.733	-0.831	20.574	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.009	-0.001	22.574	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.005	0.004	22.522	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.785	0.893	26.650	0.088	0.088	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.033	0.014	28.681	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.027	0.017	32.096	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	HIS	1	0.776	0.861	35.482	0.068	0.068	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.015	0.011	30.981	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.795	-0.878	29.642	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.007	-0.006	23.468	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.024	0.025	22.110	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.004	0.000	17.880	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.873	0.925	17.184	0.181	0.181	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.003	0.014	12.016	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.071	-0.030	11.046	0.117	0.117	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.018	0.005	7.274	-0.178	-0.178	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.067	-0.031	5.749	0.249	0.249	0.000	0.000	0.000	0.000
99	A	100	THR	-1	-0.883	-0.891	5.488	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	101	PO4	-3	-2.245	-2.527	37.670	-0.217	-0.217	0.000	0.000	0.000	0.000
101	A	104	HOH	0	-0.047	-0.032	32.544	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	HOH	0	0.001	0.052	1.844	7.795	-7.253	17.607	-0.922	-1.636	-0.004
103	A	109	HOH	0	-0.051	-0.038	34.189	0.002	0.002	0.000	0.000	0.000	0.000
104	A	111	HOH	0	0.047	0.020	41.260	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	115	HOH	0	-0.023	-0.015	17.119	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	119	HOH	0	-0.022	-0.022	34.291	0.001	0.001	0.000	0.000	0.000	0.000
107	A	120	HOH	0	-0.016	-0.016	7.488	0.008	0.008	0.000	0.000	0.000	0.000
108	A	122	HOH	0	-0.006	-0.008	26.100	0.005	0.005	0.000	0.000	0.000	0.000
109	A	123	HOH	0	-0.015	-0.008	41.498	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	HOH	0	-0.060	-0.039	15.502	0.013	0.013	0.000	0.000	0.000	0.000
111	A	136	HOH	0	-0.052	-0.033	11.479	0.017	0.017	0.000	0.000	0.000	0.000
112	A	138	HOH	0	-0.013	-0.001	6.247	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	139	HOH	0	-0.041	-0.022	14.783	0.005	0.005	0.000	0.000	0.000	0.000
114	A	140	HOH	0	-0.046	-0.036	28.079	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	141	HOH	0	0.018	0.016	25.758	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	149	HOH	0	-0.025	-0.013	38.900	0.000	0.000	0.000	0.000	0.000	0.000
117	A	165	HOH	0	-0.049	-0.049	34.586	0.001	0.001	0.000	0.000	0.000	0.000
118	A	171	HOH	0	-0.037	-0.022	33.210	0.002	0.002	0.000	0.000	0.000	0.000
119	A	181	HOH	0	0.027	0.022	44.041	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	192	HOH	0	-0.061	-0.039	39.200	0.001	0.001	0.000	0.000	0.000	0.000
121	A	193	HOH	0	-0.046	-0.020	35.354	0.001	0.001	0.000	0.000	0.000	0.000
122	A	198	HOH	0	-0.014	-0.010	36.003	0.001	0.001	0.000	0.000	0.000	0.000
123	A	201	HOH	0	-0.005	-0.020	26.840	0.003	0.003	0.000	0.000	0.000	0.000
124	A	214	HOH	0	0.001	0.005	3.234	0.148	0.262	0.009	-0.052	-0.071	0.000
125	A	222	HOH	0	0.021	0.014	5.209	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	226	HOH	0	-0.022	-0.023	41.003	0.000	0.000	0.000	0.000	0.000	0.000
127	A	235	HOH	0	-0.041	-0.044	20.256	0.005	0.005	0.000	0.000	0.000	0.000
128	A	236	HOH	0	-0.013	0.004	40.369	0.001	0.001	0.000	0.000	0.000	0.000
129	A	237	HOH	0	0.017	0.006	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	250	HOH	0	-0.041	-0.037	9.874	0.016	0.016	0.000	0.000	0.000	0.000
131	A	251	HOH	0	-0.005	-0.031	26.719	0.001	0.001	0.000	0.000	0.000	0.000
132	A	255	HOH	0	0.035	0.048	24.444	0.007	0.007	0.000	0.000	0.000	0.000
133	A	258	HOH	0	-0.106	-0.061	33.518	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	260	HOH	0	-0.003	-0.010	27.339	0.002	0.002	0.000	0.000	0.000	0.000
135	A	261	HOH	0	-0.020	-0.020	33.155	0.002	0.002	0.000	0.000	0.000	0.000
136	A	262	HOH	0	-0.002	0.003	28.728	0.003	0.003	0.000	0.000	0.000	0.000
137	A	263	HOH	0	0.014	-0.001	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	264	HOH	0	0.008	0.005	34.585	0.000	0.000	0.000	0.000	0.000	0.000
139	A	265	HOH	0	0.001	-0.001	31.875	0.001	0.001	0.000	0.000	0.000	0.000
140	A	266	HOH	0	0.015	0.009	27.156	0.002	0.002	0.000	0.000	0.000	0.000
141	A	267	HOH	0	-0.014	-0.004	19.456	0.011	0.011	0.000	0.000	0.000	0.000
142	A	268	HOH	0	-0.020	-0.016	36.291	0.001	0.001	0.000	0.000	0.000	0.000
143	A	269	HOH	0	0.038	0.030	18.982	0.004	0.004	0.000	0.000	0.000	0.000
144	A	270	HOH	0	-0.002	-0.003	35.189	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	271	HOH	0	-0.012	-0.008	20.401	0.001	0.001	0.000	0.000	0.000	0.000
146	A	272	HOH	0	-0.005	-0.010	35.038	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	273	HOH	0	-0.007	-0.009	14.139	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	274	HOH	0	-0.022	-0.012	18.826	0.001	0.001	0.000	0.000	0.000	0.000
149	A	275	HOH	0	0.035	0.024	13.837	0.004	0.004	0.000	0.000	0.000	0.000
150	A	276	HOH	0	-0.006	0.001	32.892	0.001	0.001	0.000	0.000	0.000	0.000
151	A	277	HOH	0	-0.063	-0.048	21.172	0.007	0.007	0.000	0.000	0.000	0.000
152	A	278	HOH	0	-0.068	-0.065	10.925	0.003	0.003	0.000	0.000	0.000	0.000
153	A	279	HOH	0	0.009	0.016	18.333	0.017	0.017	0.000	0.000	0.000	0.000
154	A	280	HOH	0	-0.018	-0.017	16.012	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	281	HOH	0	0.010	-0.003	12.979	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	282	HOH	0	-0.030	-0.019	29.425	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	283	HOH	0	0.008	0.015	15.267	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	284	HOH	0	-0.007	-0.025	32.723	0.002	0.002	0.000	0.000	0.000	0.000
159	A	285	HOH	0	-0.059	-0.043	20.818	0.008	0.008	0.000	0.000	0.000	0.000
160	A	286	HOH	0	-0.058	-0.045	34.155	0.001	0.001	0.000	0.000	0.000	0.000
161	A	288	HOH	0	0.044	0.020	31.266	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	289	HOH	0	-0.025	-0.014	14.954	0.021	0.021	0.000	0.000	0.000	0.000
163	A	290	HOH	0	0.036	0.022	13.359	0.000	0.000	0.000	0.000	0.000	0.000
164	A	291	HOH	0	-0.025	-0.014	39.058	0.001	0.001	0.000	0.000	0.000	0.000
165	A	294	HOH	0	-0.039	-0.032	29.352	0.002	0.002	0.000	0.000	0.000	0.000
166	A	295	HOH	0	0.045	0.034	32.401	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	296	HOH	0	-0.024	-0.025	31.177	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	297	HOH	0	-0.035	-0.028	27.362	0.003	0.003	0.000	0.000	0.000	0.000
169	A	298	HOH	0	-0.008	-0.007	24.783	0.007	0.007	0.000	0.000	0.000	0.000
170	A	299	HOH	0	-0.071	-0.086	32.407	0.001	0.001	0.000	0.000	0.000	0.000
171	A	301	HOH	0	-0.025	-0.023	33.187	0.001	0.001	0.000	0.000	0.000	0.000
172	A	302	HOH	0	-0.060	-0.081	28.534	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	303	HOH	0	-0.047	-0.030	24.920	0.001	0.001	0.000	0.000	0.000	0.000
174	A	305	HOH	0	-0.024	-0.018	41.251	0.001	0.001	0.000	0.000	0.000	0.000
175	A	306	HOH	0	-0.023	-0.020	9.717	0.016	0.016	0.000	0.000	0.000	0.000
176	A	308	HOH	0	0.025	0.010	23.997	0.003	0.003	0.000	0.000	0.000	0.000
177	A	311	HOH	0	-0.018	-0.020	24.355	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	312	HOH	0	-0.007	-0.012	28.321	0.003	0.003	0.000	0.000	0.000	0.000
179	A	313	HOH	0	-0.003	-0.002	37.901	0.002	0.002	0.000	0.000	0.000	0.000
180	A	314	HOH	0	-0.005	-0.015	6.624	-0.353	-0.353	0.000	0.000	0.000	0.000
181	A	315	HOH	0	-0.066	-0.076	24.658	0.005	0.005	0.000	0.000	0.000	0.000
182	A	316	HOH	0	-0.069	-0.042	38.126	0.001	0.001	0.000	0.000	0.000	0.000
183	A	317	HOH	0	-0.048	-0.036	24.006	0.003	0.003	0.000	0.000	0.000	0.000
184	A	319	HOH	0	0.020	0.015	36.622	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	320	HOH	0	0.019	0.018	11.816	0.022	0.022	0.000	0.000	0.000	0.000
186	A	321	HOH	0	-0.028	-0.019	18.599	0.001	0.001	0.000	0.000	0.000	0.000
187	A	322	HOH	0	0.058	0.042	24.216	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	323	HOH	0	0.061	0.081	26.789	0.004	0.004	0.000	0.000	0.000	0.000
189	A	324	HOH	0	0.032	0.012	12.069	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	325	HOH	0	-0.040	-0.024	35.778	0.002	0.002	0.000	0.000	0.000	0.000
191	A	326	HOH	0	0.003	-0.003	29.107	0.002	0.002	0.000	0.000	0.000	0.000
192	A	327	HOH	0	0.004	-0.003	26.310	0.004	0.004	0.000	0.000	0.000	0.000
193	A	328	HOH	0	-0.032	-0.018	12.933	0.030	0.030	0.000	0.000	0.000	0.000
194	A	329	HOH	0	-0.003	-0.008	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	330	HOH	0	-0.030	0.011	2.250	12.162	0.193	9.246	4.025	-1.303	-0.013
196	A	331	HOH	0	0.021	0.012	28.865	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	333	HOH	0	-0.001	-0.013	7.502	0.000	0.000	0.000	0.000	0.000	0.000
198	A	334	HOH	0	0.013	0.006	9.581	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	337	HOH	0	-0.036	-0.022	26.267	0.005	0.005	0.000	0.000	0.000	0.000
200	A	338	HOH	0	0.017	0.022	33.943	0.002	0.002	0.000	0.000	0.000	0.000
201	A	340	HOH	0	-0.013	-0.025	36.464	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	341	HOH	0	-0.013	-0.018	40.611	0.001	0.001	0.000	0.000	0.000	0.000
203	A	343	HOH	0	-0.031	-0.041	32.939	0.001	0.001	0.000	0.000	0.000	0.000
204	A	346	HOH	0	-0.082	-0.062	29.156	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	348	HOH	0	-0.026	-0.023	17.026	0.014	0.014	0.000	0.000	0.000	0.000
206	A	350	HOH	0	-0.042	-0.030	9.976	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	351	HOH	0	-0.055	-0.044	34.207	0.001	0.001	0.000	0.000	0.000	0.000
208	A	352	HOH	0	-0.033	-0.025	41.642	0.000	0.000	0.000	0.000	0.000	0.000
209	A	353	HOH	0	-0.056	-0.028	18.873	0.006	0.006	0.000	0.000	0.000	0.000
210	A	355	HOH	0	-0.039	-0.033	34.722	0.001	0.001	0.000	0.000	0.000	0.000
211	A	356	HOH	0	-0.014	-0.015	8.076	0.109	0.109	0.000	0.000	0.000	0.000
212	A	357	HOH	0	-0.013	-0.016	13.340	0.025	0.025	0.000	0.000	0.000	0.000
213	A	359	HOH	0	0.006	-0.010	11.627	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)