FMO DATABASE

FMODB ID: P9872

Calculation Name: 1G2R-A-Xray17

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1G2R

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2018-06-01

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-934030.652053
FMO2-HF: Nuclear repulsion	887820.551543
FMO2-HF: Total energy	-46210.10051
FMO2-MP2: Total energy	-46341.467425

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.
3.883	0.6	6.851	-1.076	-2.493	-0.017

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 : 0.058 / 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	5	LYS	1	0.999	1.016	3.581	0.963	2.269	-0.005	-0.626	-0.675	0.000
4	A	6	ILE	0	0.012	0.014	5.663	0.165	0.165	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.051	0.033	7.909	0.165	0.165	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.031	-0.006	10.118	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.840	0.878	13.072	0.188	0.188	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.921	0.975	16.650	0.080	0.080	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.001	-0.020	19.940	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.021	-0.013	22.311	0.005	0.005	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.029	0.010	25.402	0.004	0.004	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.035	-0.003	23.732	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.056	-0.002	24.385	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.838	-0.907	21.062	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.007	-0.010	15.278	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.020	0.032	16.088	0.020	0.020	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.844	-0.892	13.149	0.069	0.069	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.957	0.971	7.707	0.278	0.278	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.745	0.846	11.623	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.735	-0.844	13.377	0.030	0.030	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.069	-0.007	14.437	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.022	0.023	16.703	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.762	0.852	19.637	0.159	0.159	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.008	0.006	21.373	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.016	-0.011	24.251	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.942	0.990	26.678	0.067	0.067	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.017	-0.010	29.816	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	LYN	0	0.015	-0.014	30.799	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.925	-0.951	34.535	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.032	-0.005	35.346	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.022	0.013	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.015	0.001	30.100	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.047	-0.025	26.337	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.073	0.043	24.312	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.782	-0.898	21.990	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.022	0.006	20.653	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.010	0.016	18.238	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.057	0.029	17.231	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.884	0.950	17.548	0.223	0.223	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.012	0.033	20.095	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.008	-0.006	23.107	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.041	0.021	25.801	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.927	0.985	26.070	0.068	0.068	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.018	0.009	23.219	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.008	0.015	24.054	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.043	-0.053	18.327	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.011	0.008	21.613	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.867	0.924	19.528	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.082	-0.023	19.801	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.769	-0.869	21.488	0.023	0.023	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.054	0.004	24.076	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.054	0.049	27.360	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.689	-0.812	23.763	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.029	0.018	27.104	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.014	0.000	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.731	-0.801	29.912	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.018	-0.014	28.798	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.873	0.926	30.845	0.014	0.014	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.785	0.898	34.194	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.904	0.965	33.245	0.011	0.011	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.932	0.969	34.814	0.019	0.019	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.024	0.020	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.056	-0.003	26.458	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.006	0.001	31.333	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.856	0.924	32.879	0.025	0.025	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.003	0.014	28.936	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.017	-0.025	27.478	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.057	-0.015	32.577	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.025	-0.004	35.148	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.885	-0.920	37.037	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.025	-0.007	33.314	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.833	-0.911	36.516	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.945	-0.986	36.672	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.016	-0.003	37.105	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.018	0.022	28.570	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.000	-0.014	32.019	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.752	-0.850	32.883	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.803	-0.886	30.912	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.057	-0.018	26.122	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.009	-0.002	28.738	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.038	0.038	30.285	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.007	-0.003	22.022	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.029	-0.005	24.674	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.796	-0.860	26.157	0.007	0.007	0.000	0.000	0.000	0.000
85	A	87	HIS	0	-0.053	-0.020	27.085	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.831	0.897	20.770	0.043	0.043	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.004	-0.001	23.259	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.990	1.013	24.514	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.821	0.873	23.165	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.866	0.931	16.198	0.004	0.004	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.916	-0.947	21.994	0.063	0.063	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.107	-0.046	24.329	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.010	0.002	21.573	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.087	-0.053	21.972	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-2	-1.644	-1.761	17.905	0.019	0.019	0.000	0.000	0.000	0.000
96	A	101	SO4	-2	-1.805	-1.890	37.393	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	102	SO4	-2	-1.671	-1.766	18.717	-0.251	-0.251	0.000	0.000	0.000	0.000
98	A	103	SO4	-2	-1.638	-1.729	19.450	-0.339	-0.339	0.000	0.000	0.000	0.000
99	A	201	HOH	0	0.006	0.005	30.929	0.001	0.001	0.000	0.000	0.000	0.000
100	A	202	HOH	0	-0.021	-0.019	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	203	HOH	0	0.039	0.020	14.122	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	204	HOH	0	-0.016	-0.018	29.198	0.000	0.000	0.000	0.000	0.000	0.000
103	A	205	HOH	0	0.015	0.002	17.478	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	206	HOH	0	-0.039	-0.033	11.699	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	207	HOH	0	-0.013	-0.012	23.996	0.002	0.002	0.000	0.000	0.000	0.000
106	A	208	HOH	0	-0.058	-0.051	16.634	0.010	0.010	0.000	0.000	0.000	0.000
107	A	209	HOH	0	-0.047	-0.039	30.748	0.001	0.001	0.000	0.000	0.000	0.000
108	A	210	HOH	0	-0.048	-0.032	7.368	0.010	0.010	0.000	0.000	0.000	0.000
109	A	211	HOH	0	-0.017	-0.017	8.814	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	212	HOH	0	-0.021	-0.019	28.448	0.002	0.002	0.000	0.000	0.000	0.000
111	A	213	HOH	0	0.006	0.006	12.310	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	214	HOH	0	-0.012	-0.012	34.693	0.001	0.001	0.000	0.000	0.000	0.000
113	A	215	HOH	0	0.022	0.008	18.379	0.007	0.007	0.000	0.000	0.000	0.000
114	A	216	HOH	0	0.045	0.038	28.531	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	219	HOH	0	-0.003	0.001	18.140	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	220	HOH	0	-0.012	-0.005	14.231	0.019	0.019	0.000	0.000	0.000	0.000
117	A	221	HOH	0	-0.034	-0.029	30.737	0.000	0.000	0.000	0.000	0.000	0.000
118	A	222	HOH	0	-0.009	-0.032	22.416	0.000	0.000	0.000	0.000	0.000	0.000
119	A	223	HOH	0	-0.037	-0.026	17.924	0.003	0.003	0.000	0.000	0.000	0.000
120	A	225	HOH	0	-0.027	-0.025	38.399	0.000	0.000	0.000	0.000	0.000	0.000
121	A	227	HOH	0	-0.030	-0.022	36.323	0.000	0.000	0.000	0.000	0.000	0.000
122	A	228	HOH	0	0.011	0.006	23.553	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	229	HOH	0	0.009	0.022	30.033	0.000	0.000	0.000	0.000	0.000	0.000
124	A	230	HOH	0	-0.015	-0.013	33.619	0.000	0.000	0.000	0.000	0.000	0.000
125	A	231	HOH	0	0.039	0.019	10.728	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	232	HOH	0	-0.025	-0.021	20.942	0.003	0.003	0.000	0.000	0.000	0.000
127	A	233	HOH	0	-0.019	-0.013	37.531	0.001	0.001	0.000	0.000	0.000	0.000
128	A	234	HOH	0	-0.035	-0.024	16.106	0.001	0.001	0.000	0.000	0.000	0.000
129	A	235	HOH	0	-0.035	-0.051	33.137	0.000	0.000	0.000	0.000	0.000	0.000
130	A	237	HOH	0	-0.037	-0.034	18.647	0.000	0.000	0.000	0.000	0.000	0.000
131	A	238	HOH	0	0.046	0.028	23.464	0.004	0.004	0.000	0.000	0.000	0.000
132	A	239	HOH	0	-0.053	-0.044	22.195	0.004	0.004	0.000	0.000	0.000	0.000
133	A	240	HOH	0	-0.034	-0.030	23.711	0.003	0.003	0.000	0.000	0.000	0.000
134	A	241	HOH	0	0.018	0.009	19.625	0.004	0.004	0.000	0.000	0.000	0.000
135	A	244	HOH	0	0.017	0.006	29.644	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	245	HOH	0	-0.040	-0.031	20.157	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	246	HOH	0	-0.015	-0.015	25.916	0.002	0.002	0.000	0.000	0.000	0.000
138	A	247	HOH	0	-0.044	-0.027	34.174	0.000	0.000	0.000	0.000	0.000	0.000
139	A	248	HOH	0	-0.015	-0.010	26.596	0.000	0.000	0.000	0.000	0.000	0.000
140	A	249	HOH	0	-0.055	-0.039	36.160	0.001	0.001	0.000	0.000	0.000	0.000
141	A	250	HOH	0	0.002	0.003	40.939	0.000	0.000	0.000	0.000	0.000	0.000
142	A	252	HOH	0	-0.063	-0.048	17.147	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	255	HOH	0	-0.011	-0.011	23.007	0.002	0.002	0.000	0.000	0.000	0.000
144	A	256	HOH	0	-0.027	-0.030	24.709	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	257	HOH	0	-0.056	-0.047	24.932	0.000	0.000	0.000	0.000	0.000	0.000
146	A	258	HOH	0	-0.128	-0.141	31.974	0.000	0.000	0.000	0.000	0.000	0.000
147	A	260	HOH	0	-0.066	-0.061	24.863	0.002	0.002	0.000	0.000	0.000	0.000
148	A	261	HOH	0	-0.058	-0.037	28.015	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	262	HOH	0	-0.018	-0.027	20.467	0.005	0.005	0.000	0.000	0.000	0.000
150	A	263	HOH	0	-0.031	-0.032	41.273	0.000	0.000	0.000	0.000	0.000	0.000
151	A	264	HOH	0	-0.042	-0.026	28.822	0.001	0.001	0.000	0.000	0.000	0.000
152	A	266	HOH	0	0.045	0.027	40.749	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	267	HOH	0	0.007	0.005	29.409	0.000	0.000	0.000	0.000	0.000	0.000
154	A	269	HOH	0	0.019	0.015	26.886	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	270	HOH	0	0.003	0.005	7.441	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	271	HOH	0	-0.057	-0.045	31.311	0.000	0.000	0.000	0.000	0.000	0.000
157	A	272	HOH	0	-0.012	-0.014	12.964	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	275	HOH	0	0.029	0.022	41.476	0.000	0.000	0.000	0.000	0.000	0.000
159	A	278	HOH	0	-0.039	-0.026	32.052	0.000	0.000	0.000	0.000	0.000	0.000
160	A	279	HOH	0	-0.010	-0.010	4.448	-0.300	-0.297	-0.001	-0.002	0.000	0.000
161	A	280	HOH	0	-0.025	-0.007	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	281	HOH	0	-0.012	-0.015	27.533	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	282	HOH	0	-0.052	-0.035	26.838	0.000	0.000	0.000	0.000	0.000	0.000
164	A	283	HOH	0	-0.045	-0.037	16.798	0.006	0.006	0.000	0.000	0.000	0.000
165	A	284	HOH	0	-0.042	-0.028	39.019	0.000	0.000	0.000	0.000	0.000	0.000
166	A	285	HOH	0	-0.020	-0.018	39.053	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	289	HOH	0	-0.021	-0.025	21.631	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	292	HOH	0	0.028	0.017	25.782	0.002	0.002	0.000	0.000	0.000	0.000
169	A	294	HOH	0	0.019	0.021	2.216	1.869	-2.428	6.109	-0.728	-1.084	-0.009
170	A	295	HOH	0	0.040	0.039	36.478	0.000	0.000	0.000	0.000	0.000	0.000
171	A	298	HOH	0	-0.041	-0.027	22.320	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	299	HOH	0	-0.003	0.004	2.826	0.914	0.619	0.748	0.280	-0.734	-0.008
173	A	300	HOH	0	-0.063	-0.040	16.176	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	302	HOH	0	-0.029	-0.013	35.742	0.001	0.001	0.000	0.000	0.000	0.000
175	A	304	HOH	0	-0.042	-0.021	38.043	0.000	0.000	0.000	0.000	0.000	0.000
176	A	306	HOH	0	0.003	0.008	40.977	0.000	0.000	0.000	0.000	0.000	0.000
177	A	308	HOH	0	0.019	0.007	32.880	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	313	HOH	0	0.025	0.022	28.734	0.000	0.000	0.000	0.000	0.000	0.000
179	A	314	HOH	0	-0.051	-0.039	12.436	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	316	HOH	0	-0.032	-0.022	14.896	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	317	HOH	0	-0.038	-0.020	14.985	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	324	HOH	0	-0.023	-0.014	37.853	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	325	HOH	0	-0.021	-0.020	23.744	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	327	HOH	0	0.037	0.024	18.384	0.001	0.001	0.000	0.000	0.000	0.000

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