FMO DATABASE

FMODB ID: XYVG2

Calculation Name: 3OFG-A-Xray21

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 3OFG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IG33

Base Structure: X-ray

Registration Date: 2018-06-07

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	197
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-906972.560366
FMO2-HF: Nuclear repulsion	860486.630597
FMO2-HF: Total energy	-46485.929769
FMO2-MP2: Total energy	-46614.990326

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:83:ACE)

Summations of interaction energy for fragment #1(A:83: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.
0.908	1.734	-0.013	-0.355	-0.458	0

Interaction energy analysis for fragmet #1(A:83:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.007

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].
3	A	85	LYS	1	0.933	0.998	3.827	1.499	2.325	-0.013	-0.355	-0.458
4	A	86	LYS	1	0.830	0.905	6.935	0.207	0.207	0.000	0.000	0.000
5	A	87	GLY	0	-0.022	-0.017	10.259	0.088	0.088	0.000	0.000	0.000
6	A	88	GLN	0	0.063	0.081	12.075	-0.083	-0.083	0.000	0.000	0.000
7	A	89	THR	0	-0.004	-0.009	12.727	-0.025	-0.025	0.000	0.000	0.000
8	A	90	LEU	0	0.004	0.011	14.137	0.027	0.027	0.000	0.000	0.000
9	A	91	MET	0	-0.042	-0.018	15.840	0.002	0.002	0.000	0.000	0.000
10	A	92	LEU	0	-0.026	-0.011	18.338	0.004	0.004	0.000	0.000	0.000
11	A	93	PHE	0	0.012	0.016	21.394	0.003	0.003	0.000	0.000	0.000
12	A	94	VAL	0	0.016	-0.001	23.353	0.002	0.002	0.000	0.000	0.000
13	A	95	GLY	0	0.028	0.027	26.129	0.002	0.002	0.000	0.000	0.000
14	A	96	VAL	0	-0.017	-0.013	28.760	0.003	0.003	0.000	0.000	0.000
15	A	97	VAL	0	0.039	0.015	31.408	-0.001	-0.001	0.000	0.000	0.000
16	A	98	ASP	-1	-0.739	-0.831	35.141	0.008	0.008	0.000	0.000	0.000
17	A	99	PRO	0	-0.009	-0.014	36.805	-0.001	-0.001	0.000	0.000	0.000
18	A	100	SER	0	-0.089	-0.055	39.944	0.000	0.000	0.000	0.000	0.000
19	A	101	GLN	0	-0.076	-0.048	39.458	0.000	0.000	0.000	0.000	0.000
20	A	102	PRO	0	0.018	0.014	40.270	-0.001	-0.001	0.000	0.000	0.000
21	A	103	ASP	-1	-0.859	-0.906	40.054	-0.010	-0.010	0.000	0.000	0.000
22	A	104	ARG	1	0.776	0.916	39.083	-0.002	-0.002	0.000	0.000	0.000
23	A	105	SER	0	0.100	0.042	36.114	0.001	0.001	0.000	0.000	0.000
24	A	106	ASP	-1	-0.832	-0.895	35.164	-0.003	-0.003	0.000	0.000	0.000
25	A	107	ILE	0	-0.047	-0.022	33.427	0.003	0.003	0.000	0.000	0.000
26	A	108	ARG	1	0.932	0.968	27.292	0.008	0.008	0.000	0.000	0.000
27	A	109	PRO	0	-0.006	-0.004	30.561	0.002	0.002	0.000	0.000	0.000
28	A	110	PHE	0	0.019	0.023	31.138	0.004	0.004	0.000	0.000	0.000
29	A	111	THR	0	0.039	-0.007	27.443	0.002	0.002	0.000	0.000	0.000
30	A	112	GLU	-1	-0.832	-0.895	26.483	0.017	0.017	0.000	0.000	0.000
31	A	113	LYS	1	0.851	0.948	26.326	-0.020	-0.020	0.000	0.000	0.000
32	A	114	TRP	0	0.008	-0.015	27.295	0.007	0.007	0.000	0.000	0.000
33	A	115	THR	0	0.004	0.002	23.439	0.003	0.003	0.000	0.000	0.000
34	A	116	GLN	0	0.003	0.016	21.793	-0.001	-0.001	0.000	0.000	0.000
35	A	117	ILE	0	-0.004	0.004	22.794	0.008	0.008	0.000	0.000	0.000
36	A	118	TRP	0	-0.017	-0.027	24.058	0.003	0.003	0.000	0.000	0.000
37	A	119	GLN	0	-0.010	-0.012	16.433	0.001	0.001	0.000	0.000	0.000
38	A	120	SER	0	-0.011	0.000	19.448	0.015	0.015	0.000	0.000	0.000
39	A	121	GLN	0	0.004	-0.002	21.131	0.004	0.004	0.000	0.000	0.000
40	A	122	LEU	0	-0.010	-0.007	19.014	0.001	0.001	0.000	0.000	0.000
41	A	123	TYR	0	-0.002	0.029	13.870	0.000	0.000	0.000	0.000	0.000
42	A	124	ASN	0	-0.010	-0.026	17.862	0.026	0.026	0.000	0.000	0.000
43	A	125	ASN	0	-0.067	0.001	20.327	0.005	0.005	0.000	0.000	0.000
44	A	126	HIS	0	0.009	0.000	16.318	-0.003	-0.003	0.000	0.000	0.000
45	A	127	VAL	0	-0.032	-0.003	15.305	-0.011	-0.011	0.000	0.000	0.000
46	A	128	ASP	-1	-0.792	-0.878	11.297	0.235	0.235	0.000	0.000	0.000
47	A	129	LEU	0	-0.038	-0.025	13.083	-0.048	-0.048	0.000	0.000	0.000
48	A	130	GLN	0	-0.049	-0.014	12.803	0.014	0.014	0.000	0.000	0.000
49	A	131	VAL	0	0.012	-0.010	14.964	-0.026	-0.026	0.000	0.000	0.000
50	A	132	PHE	0	-0.015	-0.004	15.231	0.007	0.007	0.000	0.000	0.000
51	A	133	VAL	0	0.035	0.010	20.625	-0.006	-0.006	0.000	0.000	0.000
52	A	134	ILE	0	-0.042	-0.020	23.128	0.000	0.000	0.000	0.000	0.000
53	A	135	ASP	-1	-0.810	-0.902	25.788	-0.035	-0.035	0.000	0.000	0.000
54	A	136	ASP	-1	-0.859	-0.929	29.027	-0.005	-0.005	0.000	0.000	0.000
55	A	137	ASN	0	0.016	0.024	31.213	0.002	0.002	0.000	0.000	0.000
56	A	138	ARG	1	0.858	0.919	26.821	0.043	0.043	0.000	0.000	0.000
57	A	139	ALA	0	-0.007	0.002	23.188	0.002	0.002	0.000	0.000	0.000
58	A	140	ILE	0	0.037	0.027	18.721	-0.005	-0.005	0.000	0.000	0.000
59	A	141	PHE	0	-0.018	-0.008	18.384	0.015	0.015	0.000	0.000	0.000
60	A	142	MET	0	0.018	0.004	13.747	-0.014	-0.014	0.000	0.000	0.000
61	A	143	PHE	0	0.002	0.007	13.491	0.028	0.028	0.000	0.000	0.000
62	A	144	LYS	1	0.956	0.985	7.610	-0.172	-0.172	0.000	0.000	0.000
63	A	145	ASN	0	-0.020	-0.028	9.334	-0.181	-0.181	0.000	0.000	0.000
64	A	146	GLY	0	0.074	0.044	11.662	0.044	0.044	0.000	0.000	0.000
65	A	147	GLU	-1	-0.793	-0.878	14.540	-0.134	-0.134	0.000	0.000	0.000
66	A	148	GLN	0	0.002	0.017	14.281	0.019	0.019	0.000	0.000	0.000
67	A	149	ALA	0	0.032	0.033	17.416	0.017	0.017	0.000	0.000	0.000
68	A	150	PHE	0	0.003	-0.001	19.193	0.014	0.014	0.000	0.000	0.000
69	A	151	GLU	-1	-0.784	-0.852	19.707	0.014	0.014	0.000	0.000	0.000
70	A	152	ALA	0	0.036	0.018	19.552	0.010	0.010	0.000	0.000	0.000
71	A	153	LYS	1	0.917	0.960	21.616	0.056	0.056	0.000	0.000	0.000
72	A	154	LYS	1	0.933	0.975	24.483	0.019	0.019	0.000	0.000	0.000
73	A	155	PHE	0	-0.008	-0.005	24.082	0.003	0.003	0.000	0.000	0.000
74	A	156	LEU	0	0.029	0.011	22.880	0.004	0.004	0.000	0.000	0.000
75	A	157	LEU	0	-0.010	0.009	26.735	0.002	0.002	0.000	0.000	0.000
76	A	158	LYS	1	0.794	0.909	29.178	0.000	0.000	0.000	0.000	0.000
77	A	159	GLN	0	-0.061	-0.024	27.927	0.007	0.007	0.000	0.000	0.000
78	A	160	GLU	-1	-0.835	-0.896	31.212	0.004	0.004	0.000	0.000	0.000
79	A	161	PHE	0	-0.035	-0.027	31.745	-0.002	-0.002	0.000	0.000	0.000
80	A	162	VAL	0	-0.011	0.015	28.158	-0.001	-0.001	0.000	0.000	0.000
81	A	163	SER	0	-0.020	-0.020	31.035	-0.001	-0.001	0.000	0.000	0.000
82	A	164	GLU	-1	-0.907	-0.949	30.481	-0.040	-0.040	0.000	0.000	0.000
83	A	165	VAL	0	0.001	-0.009	24.996	0.001	0.001	0.000	0.000	0.000
84	A	166	THR	0	0.019	0.022	26.170	0.002	0.002	0.000	0.000	0.000
85	A	167	ILE	0	-0.044	-0.043	20.885	-0.001	-0.001	0.000	0.000	0.000
86	A	168	GLU	-1	-0.921	-0.948	21.637	-0.090	-0.090	0.000	0.000	0.000
87	A	169	GLY	0	0.007	-0.011	19.247	-0.013	-0.013	0.000	0.000	0.000
88	A	170	GLN	0	-0.065	-0.012	18.729	0.001	0.001	0.000	0.000	0.000
89	A	171	SER	0	0.005	-0.011	20.451	0.012	0.012	0.000	0.000	0.000
90	A	172	PHE	0	-0.044	-0.040	23.079	0.018	0.018	0.000	0.000	0.000
91	A	173	ASP	-1	-0.956	-0.970	22.728	-0.161	-0.161	0.000	0.000	0.000
92	A	174	GLY	-1	-0.879	-0.934	18.823	-0.301	-0.301	0.000	0.000	0.000
93	A	1	CL-	-1	-0.879	-0.902	21.491	-0.194	-0.194	0.000	0.000	0.000
94	A	2	CL-	-1	-0.871	-0.911	27.544	-0.064	-0.064	0.000	0.000	0.000
95	A	3	CL-	-1	-0.876	-0.870	25.452	0.061	0.061	0.000	0.000	0.000
96	A	4	CL-	-1	-0.855	-0.890	16.565	0.063	0.063	0.000	0.000	0.000
97	A	7	HOH	0	-0.008	-0.008	35.096	-0.001	-0.001	0.000	0.000	0.000
98	A	9	HOH	0	-0.034	-0.020	26.994	0.001	0.001	0.000	0.000	0.000
99	A	12	HOH	0	-0.009	-0.017	37.782	0.000	0.000	0.000	0.000	0.000
100	A	13	HOH	0	0.005	-0.002	13.195	-0.020	-0.020	0.000	0.000	0.000
101	A	14	HOH	0	0.060	0.036	35.082	0.001	0.001	0.000	0.000	0.000
102	A	15	HOH	0	-0.038	-0.028	23.919	0.000	0.000	0.000	0.000	0.000
103	A	17	HOH	0	0.023	0.004	17.478	-0.004	-0.004	0.000	0.000	0.000
104	A	18	HOH	0	-0.017	-0.032	23.545	-0.004	-0.004	0.000	0.000	0.000
105	A	23	HOH	0	0.020	0.018	34.768	0.001	0.001	0.000	0.000	0.000
106	A	24	HOH	0	-0.038	-0.022	14.421	0.003	0.003	0.000	0.000	0.000
107	A	25	HOH	0	0.001	-0.006	12.450	-0.002	-0.002	0.000	0.000	0.000
108	A	27	HOH	0	0.008	-0.012	31.424	-0.001	-0.001	0.000	0.000	0.000
109	A	28	HOH	0	-0.019	-0.018	23.109	-0.001	-0.001	0.000	0.000	0.000
110	A	29	HOH	0	-0.016	-0.013	31.201	0.001	0.001	0.000	0.000	0.000
111	A	30	HOH	0	-0.023	-0.032	40.091	0.000	0.000	0.000	0.000	0.000
112	A	33	HOH	0	0.045	0.021	30.689	0.001	0.001	0.000	0.000	0.000
113	A	34	HOH	0	0.026	0.022	30.277	-0.001	-0.001	0.000	0.000	0.000
114	A	35	HOH	0	-0.049	-0.031	14.135	0.015	0.015	0.000	0.000	0.000
115	A	36	HOH	0	0.011	0.005	12.381	0.008	0.008	0.000	0.000	0.000
116	A	38	HOH	0	-0.006	-0.008	26.234	-0.001	-0.001	0.000	0.000	0.000
117	A	39	HOH	0	-0.037	-0.026	29.903	0.001	0.001	0.000	0.000	0.000
118	A	40	HOH	0	-0.014	-0.009	33.081	0.000	0.000	0.000	0.000	0.000
119	A	41	HOH	0	-0.002	-0.007	28.324	-0.001	-0.001	0.000	0.000	0.000
120	A	43	HOH	0	-0.031	-0.025	29.655	0.000	0.000	0.000	0.000	0.000
121	A	44	HOH	0	-0.072	-0.048	28.707	-0.001	-0.001	0.000	0.000	0.000
122	A	45	HOH	0	-0.032	-0.021	21.441	0.005	0.005	0.000	0.000	0.000
123	A	46	HOH	0	0.003	0.004	27.946	0.000	0.000	0.000	0.000	0.000
124	A	47	HOH	0	-0.049	-0.038	22.701	-0.001	-0.001	0.000	0.000	0.000
125	A	49	HOH	0	0.019	0.004	21.994	0.000	0.000	0.000	0.000	0.000
126	A	50	HOH	0	0.031	0.020	21.916	-0.004	-0.004	0.000	0.000	0.000
127	A	52	HOH	0	-0.013	-0.015	25.974	0.001	0.001	0.000	0.000	0.000
128	A	54	HOH	0	-0.016	-0.019	36.883	0.001	0.001	0.000	0.000	0.000
129	A	57	HOH	0	-0.018	-0.028	19.839	0.001	0.001	0.000	0.000	0.000
130	A	58	HOH	0	-0.061	-0.047	21.778	0.005	0.005	0.000	0.000	0.000
131	A	60	HOH	0	0.044	0.030	29.501	-0.001	-0.001	0.000	0.000	0.000
132	A	61	HOH	0	-0.014	-0.008	36.447	0.000	0.000	0.000	0.000	0.000
133	A	62	HOH	0	0.016	0.013	32.437	0.001	0.001	0.000	0.000	0.000
134	A	65	HOH	0	-0.070	-0.051	28.489	0.001	0.001	0.000	0.000	0.000
135	A	67	HOH	0	-0.045	-0.022	20.370	0.005	0.005	0.000	0.000	0.000
136	A	69	HOH	0	-0.042	-0.037	31.974	-0.002	-0.002	0.000	0.000	0.000
137	A	70	HOH	0	-0.018	-0.015	25.237	-0.001	-0.001	0.000	0.000	0.000
138	A	72	HOH	0	-0.025	-0.022	32.332	-0.001	-0.001	0.000	0.000	0.000
139	A	73	HOH	0	-0.026	-0.018	35.602	-0.001	-0.001	0.000	0.000	0.000
140	A	76	HOH	0	0.002	0.018	35.870	-0.001	-0.001	0.000	0.000	0.000
141	A	175	HOH	0	-0.023	-0.021	23.912	-0.003	-0.003	0.000	0.000	0.000
142	A	176	HOH	0	-0.040	-0.033	16.600	0.001	0.001	0.000	0.000	0.000
143	A	177	HOH	0	-0.025	-0.037	35.273	-0.001	-0.001	0.000	0.000	0.000
144	A	179	HOH	0	0.024	0.016	32.943	0.000	0.000	0.000	0.000	0.000
145	A	180	HOH	0	-0.014	-0.031	22.417	0.004	0.004	0.000	0.000	0.000
146	A	182	HOH	0	-0.001	0.002	29.735	0.001	0.001	0.000	0.000	0.000
147	A	183	HOH	0	-0.023	-0.023	38.375	0.001	0.001	0.000	0.000	0.000
148	A	184	HOH	0	0.013	0.004	10.080	-0.056	-0.056	0.000	0.000	0.000
149	A	185	HOH	0	0.041	0.032	30.869	0.001	0.001	0.000	0.000	0.000
150	A	187	HOH	0	-0.004	-0.001	19.850	-0.006	-0.006	0.000	0.000	0.000
151	A	188	HOH	0	0.044	0.020	34.468	0.000	0.000	0.000	0.000	0.000
152	A	189	HOH	0	-0.043	-0.045	35.432	0.000	0.000	0.000	0.000	0.000
153	A	190	HOH	0	-0.066	-0.046	11.627	0.026	0.026	0.000	0.000	0.000
154	A	191	HOH	0	0.008	-0.009	26.566	-0.003	-0.003	0.000	0.000	0.000
155	A	193	HOH	0	-0.020	-0.031	20.028	0.007	0.007	0.000	0.000	0.000
156	A	194	HOH	0	-0.034	-0.044	19.615	0.002	0.002	0.000	0.000	0.000
157	A	195	HOH	0	-0.023	-0.009	22.964	0.000	0.000	0.000	0.000	0.000
158	A	196	HOH	0	-0.004	0.000	33.249	-0.001	-0.001	0.000	0.000	0.000
159	A	197	HOH	0	0.004	-0.001	8.641	-0.044	-0.044	0.000	0.000	0.000
160	A	198	HOH	0	-0.020	-0.012	34.355	0.000	0.000	0.000	0.000	0.000
161	A	199	HOH	0	0.000	-0.011	30.829	-0.002	-0.002	0.000	0.000	0.000
162	A	200	HOH	0	0.031	0.020	16.495	-0.016	-0.016	0.000	0.000	0.000
163	A	204	HOH	0	-0.049	-0.044	41.978	-0.001	-0.001	0.000	0.000	0.000
164	A	206	HOH	0	-0.036	-0.016	33.274	-0.001	-0.001	0.000	0.000	0.000
165	A	207	HOH	0	0.047	0.023	31.288	-0.001	-0.001	0.000	0.000	0.000
166	A	208	HOH	0	-0.026	-0.022	13.043	-0.003	-0.003	0.000	0.000	0.000
167	A	209	HOH	0	-0.004	-0.025	27.179	-0.003	-0.003	0.000	0.000	0.000
168	A	210	HOH	0	0.002	-0.002	28.677	-0.002	-0.002	0.000	0.000	0.000
169	A	214	HOH	0	-0.020	0.004	41.249	0.000	0.000	0.000	0.000	0.000
170	A	215	HOH	0	-0.031	-0.028	18.894	-0.001	-0.001	0.000	0.000	0.000
171	A	216	HOH	0	0.014	0.011	35.409	0.001	0.001	0.000	0.000	0.000
172	A	217	HOH	0	-0.037	-0.021	29.511	0.001	0.001	0.000	0.000	0.000
173	A	220	HOH	0	-0.019	-0.014	18.636	-0.002	-0.002	0.000	0.000	0.000
174	A	221	HOH	0	-0.070	-0.042	26.891	0.002	0.002	0.000	0.000	0.000
175	A	223	HOH	0	-0.034	-0.016	18.189	-0.005	-0.005	0.000	0.000	0.000
176	A	224	HOH	0	-0.004	-0.003	38.579	0.000	0.000	0.000	0.000	0.000
177	A	225	HOH	0	0.026	0.011	44.417	0.000	0.000	0.000	0.000	0.000
178	A	226	HOH	0	-0.019	-0.010	14.625	0.019	0.019	0.000	0.000	0.000
179	A	227	HOH	0	0.021	0.006	27.743	-0.002	-0.002	0.000	0.000	0.000
180	A	229	HOH	0	0.024	0.010	31.943	-0.001	-0.001	0.000	0.000	0.000
181	A	230	HOH	0	-0.035	-0.024	45.014	0.000	0.000	0.000	0.000	0.000
182	A	231	HOH	0	-0.022	-0.016	15.550	0.003	0.003	0.000	0.000	0.000
183	A	235	HOH	0	-0.002	0.004	25.869	-0.003	-0.003	0.000	0.000	0.000
184	A	236	HOH	0	-0.030	-0.016	46.128	0.001	0.001	0.000	0.000	0.000
185	A	237	HOH	0	0.010	0.015	31.815	-0.002	-0.002	0.000	0.000	0.000
186	A	239	HOH	0	-0.044	-0.028	19.566	0.000	0.000	0.000	0.000	0.000
187	A	243	HOH	0	-0.015	-0.015	17.113	-0.002	-0.002	0.000	0.000	0.000
188	A	255	HOH	0	-0.050	-0.027	38.474	0.000	0.000	0.000	0.000	0.000
189	A	265	HOH	0	0.010	0.003	26.671	0.002	0.002	0.000	0.000	0.000
190	A	266	HOH	0	-0.016	-0.035	19.154	-0.006	-0.006	0.000	0.000	0.000
191	A	267	HOH	0	-0.009	0.023	20.818	0.002	0.002	0.000	0.000	0.000
192	A	268	HOH	0	-0.040	-0.023	33.766	0.000	0.000	0.000	0.000	0.000
193	A	281	HOH	0	-0.015	-0.011	29.928	-0.002	-0.002	0.000	0.000	0.000
194	B	31	HOH	0	0.000	-0.006	24.196	0.003	0.003	0.000	0.000	0.000
195	B	59	HOH	0	0.008	-0.003	15.776	-0.020	-0.020	0.000	0.000	0.000
196	B	68	HOH	0	0.020	0.016	26.672	0.001	0.001	0.000	0.000	0.000
197	B	233	HOH	0	-0.029	-0.012	31.447	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:ACE)