FMO DATABASE

FMODB ID: XRY58

Calculation Name: 1UPQ-A-Xray28

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1UPQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4M7

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	194
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1140013.401817
FMO2-HF: Nuclear repulsion	1088615.637116
FMO2-HF: Total energy	-51397.764701
FMO2-MP2: Total energy	-51544.559143

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:46:ACE)

Summations of interaction energy for fragment #1(A:46: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.
0.827	2.483	0.344	-0.941	-1.057	-0.002

Interaction energy analysis for fragmet #1(A:46:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.006

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	48	ARG	1	0.958	0.991	3.837	1.713	2.424	-0.010	-0.314	-0.387	0.001
4	A	49	ARG	1	0.846	0.903	6.958	0.207	0.207	0.000	0.000	0.000	0.000
5	A	50	ASP	-1	-0.835	-0.919	10.118	-0.261	-0.261	0.000	0.000	0.000	0.000
6	A	51	PRO	0	-0.001	0.005	13.452	0.021	0.021	0.000	0.000	0.000	0.000
7	A	52	ASN	0	-0.030	-0.018	15.974	0.051	0.051	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.006	0.014	14.113	0.021	0.021	0.000	0.000	0.000	0.000
9	A	54	PRO	0	0.052	0.037	17.614	0.011	0.011	0.000	0.000	0.000	0.000
10	A	55	VAL	0	-0.012	0.035	16.063	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	56	HIS	1	0.802	0.894	16.522	0.216	0.216	0.000	0.000	0.000	0.000
12	A	57	ILE	0	0.011	0.006	17.701	0.016	0.016	0.000	0.000	0.000	0.000
13	A	58	ARG	1	0.851	0.913	16.896	0.070	0.070	0.000	0.000	0.000	0.000
14	A	59	GLY	0	0.024	0.018	17.310	0.004	0.004	0.000	0.000	0.000	0.000
15	A	60	TRP	0	-0.046	-0.020	17.530	0.008	0.008	0.000	0.000	0.000	0.000
16	A	61	LEU	0	0.029	0.031	15.955	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	62	HIS	0	-0.056	-0.028	17.631	0.027	0.027	0.000	0.000	0.000	0.000
18	A	63	LYS	1	0.828	0.905	10.673	-0.332	-0.332	0.000	0.000	0.000	0.000
19	A	64	GLN	0	-0.054	-0.047	16.479	0.015	0.015	0.000	0.000	0.000	0.000
20	A	65	ASP	-1	-0.725	-0.823	15.618	0.220	0.220	0.000	0.000	0.000	0.000
21	A	66	SER	0	-0.080	-0.072	14.177	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	67	SER	0	-0.029	-0.015	16.232	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	68	GLY	0	0.003	0.000	18.701	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.015	-0.015	21.529	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	70	ARG	1	0.874	0.967	18.405	-0.158	-0.158	0.000	0.000	0.000	0.000
26	A	71	LEU	0	0.059	0.038	20.631	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	72	TRP	0	-0.005	-0.011	19.602	0.008	0.008	0.000	0.000	0.000	0.000
28	A	73	LYS	1	0.949	0.985	16.449	-0.178	-0.178	0.000	0.000	0.000	0.000
29	A	74	ARG	1	0.884	0.935	17.279	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.768	0.861	13.107	-0.292	-0.292	0.000	0.000	0.000	0.000
31	A	76	TRP	0	-0.025	-0.007	14.804	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	77	PHE	0	0.054	0.011	11.340	0.017	0.017	0.000	0.000	0.000	0.000
33	A	78	VAL	0	0.007	-0.009	12.368	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.001	0.011	11.988	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	80	SER	0	-0.028	-0.014	12.488	0.024	0.024	0.000	0.000	0.000	0.000
36	A	81	GLY	0	0.060	0.035	12.568	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	82	HIS	0	0.023	0.018	13.150	0.049	0.049	0.000	0.000	0.000	0.000
38	A	83	CYS	0	-0.010	-0.004	8.284	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	84	LEU	0	-0.004	0.004	9.102	0.098	0.098	0.000	0.000	0.000	0.000
40	A	85	PHE	0	-0.007	-0.016	6.483	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	86	TYR	0	-0.020	-0.025	8.222	0.015	0.015	0.000	0.000	0.000	0.000
42	A	87	TYR	0	-0.010	0.004	9.279	0.054	0.054	0.000	0.000	0.000	0.000
43	A	88	LYS	1	0.882	0.926	12.078	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	89	ASP	-1	-0.795	-0.893	14.924	0.066	0.066	0.000	0.000	0.000	0.000
45	A	90	SER	0	0.039	0.010	16.430	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	91	ARG	1	0.859	0.942	18.144	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.746	-0.821	14.352	-0.102	-0.102	0.000	0.000	0.000	0.000
48	A	93	GLU	-1	-0.744	-0.821	14.298	0.007	0.007	0.000	0.000	0.000	0.000
49	A	94	SER	0	-0.026	-0.005	10.560	0.066	0.066	0.000	0.000	0.000	0.000
50	A	95	VAL	0	-0.007	-0.001	5.541	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	96	LEU	0	-0.002	-0.001	7.477	0.174	0.174	0.000	0.000	0.000	0.000
52	A	97	GLY	0	-0.001	0.002	5.025	0.321	0.321	0.000	0.000	0.000	0.000
53	A	98	SER	0	-0.102	-0.059	2.862	-0.651	0.041	0.345	-0.542	-0.494	-0.003
54	A	99	VAL	0	-0.006	0.006	4.744	0.115	0.238	-0.001	-0.005	-0.116	0.000
55	A	100	LEU	0	0.010	-0.001	6.936	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	101	LEU	0	0.042	0.004	8.652	0.136	0.136	0.000	0.000	0.000	0.000
57	A	102	PRO	0	0.008	0.021	12.066	0.055	0.055	0.000	0.000	0.000	0.000
58	A	103	SER	0	-0.007	0.003	13.189	0.041	0.041	0.000	0.000	0.000	0.000
59	A	104	TYR	0	-0.068	-0.039	10.138	0.031	0.031	0.000	0.000	0.000	0.000
60	A	105	ASN	0	-0.066	-0.038	15.118	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	106	ILE	0	-0.006	-0.012	15.934	0.018	0.018	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.860	0.931	19.007	0.021	0.021	0.000	0.000	0.000	0.000
63	A	108	PRO	0	0.008	0.013	21.925	0.009	0.009	0.000	0.000	0.000	0.000
64	A	109	ASP	-1	-0.740	-0.815	23.022	0.031	0.031	0.000	0.000	0.000	0.000
65	A	110	GLY	0	0.008	0.029	25.554	0.001	0.001	0.000	0.000	0.000	0.000
66	A	111	PRO	0	0.052	0.008	29.019	0.004	0.004	0.000	0.000	0.000	0.000
67	A	112	GLY	0	0.063	0.032	31.636	0.002	0.002	0.000	0.000	0.000	0.000
68	A	113	ALA	0	-0.047	-0.019	29.118	0.002	0.002	0.000	0.000	0.000	0.000
69	A	114	PRO	0	0.036	0.039	27.308	0.005	0.005	0.000	0.000	0.000	0.000
70	A	115	ARG	1	0.815	0.881	21.389	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	116	GLY	0	0.017	0.007	26.063	0.008	0.008	0.000	0.000	0.000	0.000
72	A	117	ARG	1	0.921	0.967	23.415	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	118	ARG	1	0.970	0.995	27.290	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	119	PHE	0	-0.034	-0.017	25.646	0.002	0.002	0.000	0.000	0.000	0.000
75	A	120	THR	0	0.020	-0.015	22.355	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	121	PHE	0	-0.009	-0.010	17.405	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	122	THR	0	0.001	0.001	18.201	0.019	0.019	0.000	0.000	0.000	0.000
78	A	123	ALA	0	-0.013	-0.006	14.154	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	124	GLU	-1	-0.837	-0.895	14.846	0.019	0.019	0.000	0.000	0.000	0.000
80	A	125	HIS	0	0.042	0.001	13.889	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	126	PRO	0	0.059	0.048	14.882	0.025	0.025	0.000	0.000	0.000	0.000
82	A	127	GLY	0	0.015	0.021	14.810	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	128	MET	0	-0.048	-0.008	8.875	0.011	0.011	0.000	0.000	0.000	0.000
84	A	129	ARG	1	0.944	0.998	5.968	-0.907	-0.907	0.000	0.000	0.000	0.000
85	A	130	THR	0	0.026	0.014	11.310	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	131	TYR	0	-0.041	-0.010	7.600	0.102	0.102	0.000	0.000	0.000	0.000
87	A	132	VAL	0	-0.010	0.003	13.749	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	133	LEU	0	0.003	0.003	14.007	0.019	0.019	0.000	0.000	0.000	0.000
89	A	134	ALA	0	-0.001	-0.004	18.043	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	135	ALA	0	0.048	0.032	20.947	0.004	0.004	0.000	0.000	0.000	0.000
91	A	136	ASP	-1	-0.924	-0.950	22.774	0.037	0.037	0.000	0.000	0.000	0.000
92	A	137	THR	0	-0.046	-0.034	25.702	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	138	LEU	0	0.046	0.015	26.739	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	139	GLU	-1	-0.727	-0.843	27.759	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	140	ASP	-1	-0.701	-0.776	22.908	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	141	LEU	0	0.014	0.010	22.788	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	142	ARG	1	0.838	0.919	23.594	0.035	0.035	0.000	0.000	0.000	0.000
98	A	143	GLY	0	0.016	-0.006	23.911	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	144	TRP	0	0.011	-0.018	15.373	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	145	LEU	0	0.003	0.002	19.657	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	146	ARG	1	0.828	0.944	21.505	0.077	0.077	0.000	0.000	0.000	0.000
102	A	147	ALA	0	0.046	0.032	18.808	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.039	0.007	14.697	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	149	GLY	0	0.002	-0.003	17.569	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	150	ARG	1	0.856	0.914	20.232	0.105	0.105	0.000	0.000	0.000	0.000
106	A	151	ALA	0	0.020	0.024	14.775	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	152	SER	0	-0.087	-0.033	15.995	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	153	ARG	1	0.857	0.950	17.023	0.109	0.109	0.000	0.000	0.000	0.000
109	A	154	NME	0	0.022	0.014	19.473	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	1154	SO4	-2	-1.686	-1.798	14.852	0.619	0.619	0.000	0.000	0.000	0.000
111	A	1155	SO4	-2	-1.660	-1.771	22.440	-0.248	-0.248	0.000	0.000	0.000	0.000
112	A	1156	SO4	-2	-1.584	-1.717	11.357	0.836	0.836	0.000	0.000	0.000	0.000
113	A	2002	HOH	0	-0.002	-0.008	10.009	0.073	0.073	0.000	0.000	0.000	0.000
114	A	2003	HOH	0	0.012	0.016	8.658	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	2004	HOH	0	-0.005	-0.017	15.028	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	2006	HOH	0	-0.022	-0.019	18.743	0.006	0.006	0.000	0.000	0.000	0.000
117	A	2007	HOH	0	-0.024	-0.050	17.352	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	2008	HOH	0	0.013	0.005	21.461	0.000	0.000	0.000	0.000	0.000	0.000
119	A	2009	HOH	0	0.030	0.023	17.810	0.001	0.001	0.000	0.000	0.000	0.000
120	A	2011	HOH	0	0.007	0.042	21.582	0.000	0.000	0.000	0.000	0.000	0.000
121	A	2012	HOH	0	0.028	0.015	22.412	0.002	0.002	0.000	0.000	0.000	0.000
122	A	2013	HOH	0	-0.038	-0.034	22.508	0.004	0.004	0.000	0.000	0.000	0.000
123	A	2015	HOH	0	0.012	0.010	14.710	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	2016	HOH	0	0.051	0.040	23.686	0.002	0.002	0.000	0.000	0.000	0.000
125	A	2017	HOH	0	0.000	-0.007	22.482	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	2018	HOH	0	-0.043	-0.047	16.479	0.000	0.000	0.000	0.000	0.000	0.000
127	A	2023	HOH	0	-0.029	-0.015	24.898	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	2026	HOH	0	0.001	0.008	25.919	0.002	0.002	0.000	0.000	0.000	0.000
129	A	2028	HOH	0	0.036	0.022	21.120	0.005	0.005	0.000	0.000	0.000	0.000
130	A	2031	HOH	0	0.028	0.036	21.570	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	2032	HOH	0	-0.009	0.002	11.741	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	2038	HOH	0	-0.027	-0.021	11.243	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	2039	HOH	0	-0.035	-0.040	16.237	0.002	0.002	0.000	0.000	0.000	0.000
134	A	2041	HOH	0	-0.015	-0.001	9.144	0.026	0.026	0.000	0.000	0.000	0.000
135	A	2042	HOH	0	0.063	0.043	11.371	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	2045	HOH	0	-0.023	-0.015	18.709	0.001	0.001	0.000	0.000	0.000	0.000
137	A	2046	HOH	0	-0.021	-0.022	16.378	0.014	0.014	0.000	0.000	0.000	0.000
138	A	2047	HOH	0	0.035	0.024	19.202	0.000	0.000	0.000	0.000	0.000	0.000
139	A	2049	HOH	0	0.017	0.005	15.524	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	2050	HOH	0	-0.047	-0.032	17.892	0.007	0.007	0.000	0.000	0.000	0.000
141	A	2051	HOH	0	0.022	-0.004	21.489	0.004	0.004	0.000	0.000	0.000	0.000
142	A	2053	HOH	0	-0.070	-0.050	18.659	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	2055	HOH	0	-0.011	-0.012	15.406	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	2056	HOH	0	-0.045	-0.037	16.484	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	2058	HOH	0	-0.052	-0.045	20.708	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2059	HOH	0	-0.005	-0.013	17.255	0.006	0.006	0.000	0.000	0.000	0.000
147	A	2060	HOH	0	-0.038	-0.023	19.844	0.004	0.004	0.000	0.000	0.000	0.000
148	A	2061	HOH	0	-0.041	-0.040	13.108	0.001	0.001	0.000	0.000	0.000	0.000
149	A	2062	HOH	0	0.003	-0.012	11.965	0.003	0.003	0.000	0.000	0.000	0.000
150	A	2063	HOH	0	0.035	0.018	7.741	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	2065	HOH	0	0.050	0.038	5.970	0.078	0.078	0.000	0.000	0.000	0.000
152	A	2066	HOH	0	0.013	-0.007	9.446	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	2067	HOH	0	-0.040	-0.025	17.718	0.008	0.008	0.000	0.000	0.000	0.000
154	A	2069	HOH	0	0.023	0.013	11.940	0.007	0.007	0.000	0.000	0.000	0.000
155	A	2070	HOH	0	-0.008	-0.023	7.180	0.097	0.097	0.000	0.000	0.000	0.000
156	A	2071	HOH	0	0.047	0.035	19.263	0.006	0.006	0.000	0.000	0.000	0.000
157	A	2072	HOH	0	-0.002	-0.020	22.254	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	2073	HOH	0	-0.006	-0.010	26.091	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	2074	HOH	0	-0.033	-0.028	23.302	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2075	HOH	0	0.028	0.011	26.492	0.000	0.000	0.000	0.000	0.000	0.000
161	A	2076	HOH	0	-0.047	-0.033	29.590	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	2077	HOH	0	-0.039	-0.027	31.919	0.000	0.000	0.000	0.000	0.000	0.000
163	A	2078	HOH	0	0.022	0.059	29.039	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2080	HOH	0	0.012	0.014	20.014	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	2085	HOH	0	-0.008	-0.025	25.800	0.000	0.000	0.000	0.000	0.000	0.000
166	A	2087	HOH	0	0.030	0.009	33.205	0.001	0.001	0.000	0.000	0.000	0.000
167	A	2088	HOH	0	-0.029	-0.024	25.279	0.003	0.003	0.000	0.000	0.000	0.000
168	A	2089	HOH	0	-0.043	-0.059	28.969	0.001	0.001	0.000	0.000	0.000	0.000
169	A	2090	HOH	0	-0.021	-0.016	25.494	0.001	0.001	0.000	0.000	0.000	0.000
170	A	2091	HOH	0	-0.035	-0.031	16.838	0.004	0.004	0.000	0.000	0.000	0.000
171	A	2092	HOH	0	0.014	0.016	17.415	0.002	0.002	0.000	0.000	0.000	0.000
172	A	2093	HOH	0	-0.036	-0.032	14.011	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2094	HOH	0	0.043	0.030	17.312	0.003	0.003	0.000	0.000	0.000	0.000
174	A	2095	HOH	0	-0.028	-0.013	12.574	0.009	0.009	0.000	0.000	0.000	0.000
175	A	2096	HOH	0	-0.030	-0.038	14.374	0.010	0.010	0.000	0.000	0.000	0.000
176	A	2097	HOH	0	0.034	0.018	3.216	-0.619	-0.489	0.010	-0.080	-0.060	0.000
177	A	2098	HOH	0	0.027	0.020	8.022	0.020	0.020	0.000	0.000	0.000	0.000
178	A	2100	HOH	0	0.019	-0.005	14.480	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	2101	HOH	0	0.011	0.019	16.280	0.002	0.002	0.000	0.000	0.000	0.000
180	A	2104	HOH	0	-0.045	-0.034	26.784	0.000	0.000	0.000	0.000	0.000	0.000
181	A	2105	HOH	0	-0.044	-0.024	24.165	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	2106	HOH	0	-0.073	-0.081	22.742	0.000	0.000	0.000	0.000	0.000	0.000
183	A	2107	HOH	0	-0.005	-0.014	20.700	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	2109	HOH	0	-0.056	-0.078	22.771	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	2110	HOH	0	-0.044	-0.049	22.107	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	2111	HOH	0	-0.038	-0.029	22.866	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	2112	HOH	0	-0.023	-0.023	18.338	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	2119	HOH	0	-0.029	-0.025	18.378	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	2120	HOH	0	-0.020	-0.030	20.821	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	2123	HOH	0	-0.021	-0.028	21.701	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	2124	HOH	0	-0.005	-0.016	14.804	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	2125	HOH	0	-0.012	-0.030	14.361	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	2126	HOH	0	0.026	0.012	14.586	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	2127	HOH	0	-0.031	-0.050	11.028	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:46:ACE)