FMO DATABASE

FMODB ID: PG5G1

Calculation Name: 3KNB-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KNB

Chain ID: A

ChEMBL ID:

UniProt ID: O75147

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	187
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-867217.257092
FMO2-HF: Nuclear repulsion	822513.530076
FMO2-HF: Total energy	-44703.727016
FMO2-MP2: Total energy	-44830.142721

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-0.771	0.051	0.003	-0.287	-0.539	0.001

Interaction energy analysis for fragmet #1(A:1: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 : -0.008

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	3	GLY	0	0.056	0.031	3.849	0.038	0.574	-0.001	-0.232	-0.304	0.001
4	A	4	ILE	0	-0.051	-0.028	6.386	0.414	0.414	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.025	0.010	8.646	0.061	0.061	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.023	0.005	11.850	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.852	0.942	13.539	0.177	0.177	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.012	0.002	15.594	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.907	-0.960	15.981	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.000	0.008	19.166	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.031	0.036	22.986	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.003	0.017	25.638	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.047	0.027	29.394	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.799	-0.873	31.492	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.038	-0.005	31.527	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.023	-0.012	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.029	0.004	37.679	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.831	-0.886	39.630	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.799	-0.885	42.301	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.005	0.005	43.288	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.842	0.924	40.966	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.015	0.009	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.020	-0.004	33.312	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.034	0.007	29.292	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.033	-0.008	27.534	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.034	0.020	24.272	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.091	-0.033	21.975	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.074	0.055	17.644	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.036	-0.033	14.026	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.062	0.069	10.812	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.015	-0.008	9.829	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.934	-0.935	3.703	-0.344	-0.114	0.004	-0.032	-0.202	0.000
33	A	33	PRO	0	0.019	-0.024	7.050	-0.329	-0.329	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.007	-0.002	8.107	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.042	0.012	10.951	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.894	-0.944	13.901	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.008	-0.001	17.319	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.026	-0.016	19.881	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.026	0.002	23.427	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.037	-0.040	26.270	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.019	0.026	29.407	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.077	0.056	32.833	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.003	0.003	32.094	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.825	0.924	32.500	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.936	0.950	24.583	0.080	0.080	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.001	0.027	29.024	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.063	-0.027	28.541	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.025	-0.036	28.338	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.015	-0.002	30.271	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.719	-0.778	33.320	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.039	-0.050	35.092	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.014	-0.002	37.537	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.717	0.828	37.090	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.033	0.036	32.245	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.011	-0.023	30.243	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.013	0.008	24.260	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.884	-0.888	23.731	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.019	0.014	19.296	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.007	-0.011	17.636	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.898	-0.950	12.175	0.090	0.090	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.832	-0.893	13.010	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.001	0.011	14.969	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.035	-0.020	18.715	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.009	-0.025	21.438	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.013	0.012	25.078	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.004	-0.019	28.051	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.011	0.007	31.341	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.027	-0.024	34.301	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.885	-0.947	37.579	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.008	0.005	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.048	0.011	40.378	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.906	0.930	41.584	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.016	-0.002	41.748	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.692	-0.798	37.559	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.052	-0.003	37.246	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.098	0.050	37.118	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.046	-0.010	32.318	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.013	-0.020	29.827	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.024	-0.038	25.794	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.018	0.009	20.920	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	-0.030	21.933	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.005	0.003	15.952	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.023	0.002	16.768	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.013	-0.003	10.331	0.051	0.051	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.922	-0.974	9.389	-0.783	-0.783	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.018	0.013	7.679	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.026	0.026	12.701	0.036	0.036	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.033	-0.014	15.663	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.748	-0.856	17.604	-0.190	-0.190	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.051	-0.025	19.398	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.027	0.028	22.664	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.022	0.001	24.975	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.005	0.007	28.469	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.026	-0.015	30.564	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.008	0.008	31.867	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.795	0.871	35.676	0.034	0.034	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.046	0.027	39.038	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.849	0.944	40.387	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.071	-0.002	44.643	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	NME	0	-0.042	0.000	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SO4	-2	-1.807	-1.902	37.538	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	102	HOH	0	-0.054	-0.031	42.229	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	HOH	0	-0.049	-0.033	28.085	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	HOH	0	-0.003	-0.002	25.321	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	HOH	0	0.035	0.012	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	HOH	0	0.012	0.023	25.540	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	HOH	0	-0.032	-0.020	31.225	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	HOH	0	-0.020	-0.021	30.387	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	HOH	0	0.019	0.022	36.899	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	HOH	0	-0.045	-0.023	38.512	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	HOH	0	-0.005	-0.010	21.524	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	HOH	0	0.017	0.019	31.320	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	HOH	0	-0.015	-0.008	32.315	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	HOH	0	0.001	0.001	41.415	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	HOH	0	-0.024	-0.029	24.231	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	HOH	0	0.020	0.025	34.329	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	HOH	0	-0.042	-0.034	10.976	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	121	HOH	0	0.020	0.017	18.367	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	HOH	0	0.028	0.010	40.660	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	HOH	0	0.006	0.010	21.669	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	HOH	0	0.028	0.010	23.081	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	HOH	0	-0.051	-0.027	30.967	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	HOH	0	0.053	0.041	22.294	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	128	HOH	0	-0.005	-0.010	34.350	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	129	HOH	0	-0.008	-0.005	19.836	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	HOH	0	0.014	0.006	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	HOH	0	-0.060	-0.058	25.741	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	HOH	0	-0.040	-0.025	12.115	0.014	0.014	0.000	0.000	0.000	0.000
129	A	134	HOH	0	-0.022	-0.019	24.963	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	HOH	0	0.029	0.018	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	136	HOH	0	-0.013	-0.015	25.985	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	HOH	0	-0.028	-0.022	32.296	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	HOH	0	-0.037	-0.029	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	139	HOH	0	-0.007	-0.012	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	HOH	0	-0.017	-0.012	4.094	0.254	0.310	0.000	-0.023	-0.033	0.000
136	A	141	HOH	0	-0.003	-0.005	38.087	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	143	HOH	0	-0.036	-0.038	26.543	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	HOH	0	-0.036	-0.020	13.043	0.020	0.020	0.000	0.000	0.000	0.000
139	A	145	HOH	0	-0.017	-0.005	17.816	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	HOH	0	-0.033	-0.035	27.872	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	150	HOH	0	-0.003	0.006	22.577	0.007	0.007	0.000	0.000	0.000	0.000
142	A	151	HOH	0	-0.051	-0.043	15.287	0.022	0.022	0.000	0.000	0.000	0.000
143	A	154	HOH	0	0.030	0.021	11.082	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	155	HOH	0	0.011	0.022	36.985	0.000	0.000	0.000	0.000	0.000	0.000
145	A	159	HOH	0	0.029	0.020	32.037	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	160	HOH	0	-0.047	-0.064	32.994	0.000	0.000	0.000	0.000	0.000	0.000
147	A	161	HOH	0	-0.020	-0.013	28.504	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	162	HOH	0	0.007	0.012	45.169	0.000	0.000	0.000	0.000	0.000	0.000
149	A	163	HOH	0	-0.059	-0.048	45.953	0.000	0.000	0.000	0.000	0.000	0.000
150	A	164	HOH	0	0.009	0.016	31.113	0.000	0.000	0.000	0.000	0.000	0.000
151	A	165	HOH	0	-0.033	-0.034	15.800	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	167	HOH	0	-0.044	-0.022	31.661	0.001	0.001	0.000	0.000	0.000	0.000
153	A	169	HOH	0	0.035	0.023	7.855	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	170	HOH	0	-0.028	-0.024	30.689	0.001	0.001	0.000	0.000	0.000	0.000
155	A	172	HOH	0	-0.051	-0.033	23.890	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	HOH	0	-0.040	-0.024	14.530	0.014	0.014	0.000	0.000	0.000	0.000
157	A	176	HOH	0	-0.008	-0.014	40.494	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	HOH	0	-0.016	-0.020	12.794	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	180	HOH	0	-0.047	-0.031	22.497	0.005	0.005	0.000	0.000	0.000	0.000
160	A	182	HOH	0	0.014	0.015	42.159	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	HOH	0	-0.007	-0.013	20.189	0.003	0.003	0.000	0.000	0.000	0.000
162	A	187	HOH	0	-0.004	-0.010	45.563	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	191	HOH	0	-0.025	-0.016	37.326	0.001	0.001	0.000	0.000	0.000	0.000
164	A	193	HOH	0	0.030	0.033	29.778	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	HOH	0	-0.029	-0.022	36.522	0.000	0.000	0.000	0.000	0.000	0.000
166	A	196	HOH	0	0.012	0.018	7.540	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	198	HOH	0	-0.027	-0.023	34.054	0.002	0.002	0.000	0.000	0.000	0.000
168	A	199	HOH	0	0.017	0.006	30.040	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	203	HOH	0	-0.021	-0.007	43.132	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	207	HOH	0	-0.016	-0.009	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	208	HOH	0	0.043	0.031	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	211	HOH	0	-0.042	-0.049	12.001	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	214	HOH	0	0.028	0.025	31.578	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	215	HOH	0	-0.045	-0.031	35.078	0.001	0.001	0.000	0.000	0.000	0.000
175	A	216	HOH	0	-0.024	-0.027	42.935	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	HOH	0	-0.047	-0.049	22.006	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	230	HOH	0	-0.009	0.011	16.679	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	235	HOH	0	-0.035	-0.049	15.878	0.002	0.002	0.000	0.000	0.000	0.000
179	A	236	HOH	0	-0.044	-0.025	21.147	0.005	0.005	0.000	0.000	0.000	0.000
180	A	241	HOH	0	-0.020	-0.024	46.545	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	245	HOH	0	-0.008	-0.025	10.065	0.000	0.000	0.000	0.000	0.000	0.000
182	A	247	HOH	0	0.035	0.037	8.520	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	250	HOH	0	-0.039	-0.018	39.985	0.001	0.001	0.000	0.000	0.000	0.000
184	A	251	HOH	0	-0.036	-0.022	40.962	0.001	0.001	0.000	0.000	0.000	0.000
185	A	252	HOH	0	-0.021	-0.010	44.679	0.001	0.001	0.000	0.000	0.000	0.000
186	A	257	HOH	0	-0.005	-0.030	35.888	0.002	0.002	0.000	0.000	0.000	0.000
187	A	258	HOH	0	-0.052	-0.029	36.082	-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:1:ACE)