FMO DATABASE

FMODB ID: XRY18

Calculation Name: 2FB6-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A7V2

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	210
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1184606.8029
FMO2-HF: Nuclear repulsion	1130659.117881
FMO2-HF: Total energy	-53947.685019
FMO2-MP2: Total energy	-54098.315748

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.
1.225	2.15	-0.011	-0.427	-0.487	-0.001

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 : 0.024 / q_NPA : 0.003

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	0	ALA	0	0.049	0.060	3.848	0.755	1.680	-0.011	-0.427	-0.487	-0.001
4	A	1	MET	0	0.019	0.012	6.383	0.220	0.220	0.000	0.000	0.000	0.000
5	A	2	SER	0	0.010	0.012	8.169	0.117	0.117	0.000	0.000	0.000	0.000
6	A	3	ALA	0	0.011	0.015	9.116	0.019	0.019	0.000	0.000	0.000	0.000
7	A	4	ASN	0	-0.006	-0.028	10.870	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.765	-0.847	13.065	0.003	0.003	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.833	0.918	15.384	0.170	0.170	0.000	0.000	0.000	0.000
10	A	7	LEU	0	-0.001	0.033	17.896	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.014	-0.003	21.058	0.000	0.000	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.004	0.006	23.435	0.005	0.005	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.017	-0.005	27.041	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	11	TRP	0	0.030	0.006	29.299	0.004	0.004	0.000	0.000	0.000	0.000
15	A	12	THR	0	-0.066	-0.050	32.616	0.000	0.000	0.000	0.000	0.000	0.000
16	A	13	THR	0	0.003	0.000	35.547	0.003	0.003	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.799	-0.887	37.965	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	15	ASN	0	0.034	0.022	40.202	0.003	0.003	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.936	0.941	40.223	0.019	0.019	0.000	0.000	0.000	0.000
20	A	17	ASP	-1	-0.844	-0.888	40.937	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.032	-0.017	36.066	0.001	0.001	0.000	0.000	0.000	0.000
22	A	19	VAL	0	-0.008	0.001	36.428	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	20	PHE	0	0.027	0.012	36.332	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	21	ASN	0	0.023	0.015	37.035	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	MET	0	-0.055	0.001	29.814	0.001	0.001	0.000	0.000	0.000	0.000
26	A	23	LEU	0	0.014	-0.004	31.417	0.000	0.000	0.000	0.000	0.000	0.000
27	A	24	ALA	0	0.031	0.010	31.487	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	25	MET	0	0.034	0.038	32.560	0.001	0.001	0.000	0.000	0.000	0.000
29	A	26	TYR	0	0.005	0.008	24.648	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.037	0.020	27.660	0.001	0.001	0.000	0.000	0.000	0.000
31	A	28	LEU	0	0.054	0.025	27.908	0.000	0.000	0.000	0.000	0.000	0.000
32	A	29	ASN	0	-0.080	-0.044	29.459	0.006	0.006	0.000	0.000	0.000	0.000
33	A	30	SER	0	-0.028	-0.024	24.478	0.006	0.006	0.000	0.000	0.000	0.000
34	A	31	LYS	1	0.790	0.903	22.466	0.053	0.053	0.000	0.000	0.000	0.000
35	A	32	ASN	0	0.028	0.014	25.551	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.925	0.985	26.631	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.036	0.040	22.646	0.010	0.010	0.000	0.000	0.000	0.000
38	A	35	TRP	0	-0.041	-0.027	20.996	0.005	0.005	0.000	0.000	0.000	0.000
39	A	36	TRP	0	0.004	0.003	17.348	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	37	LYS	1	0.907	0.962	15.186	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	38	HIS	0	-0.004	0.001	15.893	0.001	0.001	0.000	0.000	0.000	0.000
42	A	39	ILE	0	0.038	0.016	20.433	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	ASN	0	-0.010	0.007	23.296	0.008	0.008	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.010	-0.002	24.817	0.001	0.001	0.000	0.000	0.000	0.000
45	A	42	ILE	0	-0.012	-0.004	25.888	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	43	LEU	0	0.018	0.011	29.758	0.004	0.004	0.000	0.000	0.000	0.000
47	A	44	TRP	0	0.015	-0.028	30.301	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	45	GLY	0	0.046	0.026	34.927	0.000	0.000	0.000	0.000	0.000	0.000
49	A	46	ALA	0	0.022	0.007	38.114	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.019	-0.025	35.685	0.002	0.002	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.002	0.004	37.192	0.001	0.001	0.000	0.000	0.000	0.000
52	A	49	LYS	1	0.884	0.915	39.388	0.034	0.034	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.015	0.022	39.994	0.002	0.002	0.000	0.000	0.000	0.000
54	A	51	VAL	0	0.011	0.004	37.332	0.002	0.002	0.000	0.000	0.000	0.000
55	A	52	ALA	0	-0.023	-0.010	40.776	0.001	0.001	0.000	0.000	0.000	0.000
56	A	53	ASN	0	-0.055	-0.046	43.281	0.002	0.002	0.000	0.000	0.000	0.000
57	A	54	ASP	-1	-0.770	-0.852	43.819	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	55	THR	0	0.019	-0.013	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	56	GLN	0	0.040	0.041	44.150	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	VAL	0	0.009	-0.002	39.078	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	GLN	0	-0.032	-0.019	39.472	0.000	0.000	0.000	0.000	0.000	0.000
62	A	59	THR	0	0.013	0.015	39.728	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.750	-0.842	36.752	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	61	ILE	0	-0.062	-0.023	35.200	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.018	0.000	34.900	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.790	-0.875	34.747	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	64	MET	0	-0.019	-0.019	31.448	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.020	0.002	30.751	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.013	-0.004	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	67	SER	0	-0.056	-0.020	29.595	0.001	0.001	0.000	0.000	0.000	0.000
71	A	68	GLY	0	0.022	0.012	26.699	0.001	0.001	0.000	0.000	0.000	0.000
72	A	69	ILE	0	-0.063	-0.006	25.756	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	70	THR	0	-0.004	0.009	24.799	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	ILE	0	0.021	0.002	27.326	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.679	-0.798	26.576	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	73	ALA	0	0.023	0.006	30.816	0.002	0.002	0.000	0.000	0.000	0.000
77	A	74	CYS	0	-0.045	0.031	33.763	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	75	GLN	0	0.082	0.049	34.669	0.001	0.001	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.780	-0.897	36.877	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	77	CYS	0	-0.054	-0.036	37.913	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	CYS	0	-0.016	-0.006	37.700	0.004	0.004	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.710	-0.787	40.626	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	80	ASN	0	0.009	-0.003	41.987	0.004	0.004	0.000	0.000	0.000	0.000
84	A	81	PHE	0	-0.080	-0.048	41.045	0.002	0.002	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.036	0.038	45.055	0.002	0.002	0.000	0.000	0.000	0.000
86	A	83	VAL	0	-0.030	-0.028	41.754	0.002	0.002	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.031	0.019	40.775	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	SER	0	0.058	0.035	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	86	ILE	0	0.027	0.027	42.624	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	ILE	0	0.039	0.006	37.166	0.000	0.000	0.000	0.000	0.000	0.000
91	A	88	THR	0	0.032	0.015	37.617	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.039	-0.032	38.349	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.056	-0.007	38.471	0.002	0.002	0.000	0.000	0.000	0.000
94	A	91	GLY	0	0.027	0.027	35.728	0.001	0.001	0.000	0.000	0.000	0.000
95	A	92	ILE	0	0.000	0.015	33.259	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.004	0.004	29.785	0.003	0.003	0.000	0.000	0.000	0.000
97	A	94	VAL	0	-0.001	0.013	32.645	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.906	0.949	25.084	0.113	0.113	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.032	-0.061	33.138	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	MET	0	0.019	0.012	27.380	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	98	GLY	0	-0.001	0.013	29.282	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	99	ILE	0	0.023	0.014	25.803	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	100	PRO	0	0.013	0.009	24.781	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.031	0.025	24.150	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	102	THR	0	-0.028	-0.029	24.611	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.859	-0.914	20.596	-0.232	-0.232	0.000	0.000	0.000	0.000
107	A	104	TYR	0	-0.062	-0.060	20.092	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.013	0.003	19.998	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.890	0.944	20.089	0.155	0.155	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.026	-0.008	15.897	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.012	0.009	15.384	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	109	GLU	-1	-0.744	-0.813	16.951	-0.158	-0.158	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.847	0.929	14.581	0.138	0.138	0.000	0.000	0.000	0.000
114	A	111	ILE	0	-0.004	-0.018	20.073	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.010	0.007	23.669	0.006	0.006	0.000	0.000	0.000	0.000
116	A	113	SER	0	0.028	0.033	26.790	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	114	ILE	-1	-0.733	-0.805	29.708	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	115	HOH	0	0.033	0.013	22.808	0.000	0.000	0.000	0.000	0.000	0.000
119	A	116	HOH	0	-0.044	-0.040	22.601	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	117	HOH	0	-0.011	-0.021	22.401	0.002	0.002	0.000	0.000	0.000	0.000
121	A	118	HOH	0	-0.012	-0.036	34.918	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	HOH	0	0.007	0.006	22.634	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	120	HOH	0	-0.063	-0.046	28.959	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	121	HOH	0	-0.021	-0.009	18.806	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	122	HOH	0	-0.007	-0.001	30.670	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	123	HOH	0	0.024	0.015	16.506	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	HOH	0	0.024	0.008	29.294	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	125	HOH	0	-0.025	-0.023	45.684	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	HOH	0	-0.045	-0.033	41.007	0.000	0.000	0.000	0.000	0.000	0.000
130	A	127	HOH	0	-0.044	-0.039	33.658	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	HOH	0	-0.036	-0.037	44.462	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	HOH	0	-0.007	-0.007	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	130	HOH	0	-0.028	-0.027	18.108	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	131	HOH	0	-0.068	-0.050	43.034	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	HOH	0	-0.023	-0.025	5.664	0.045	0.045	0.000	0.000	0.000	0.000
136	A	133	HOH	0	-0.018	-0.012	43.850	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	HOH	0	0.025	0.020	45.069	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	HOH	0	-0.026	-0.024	38.149	0.000	0.000	0.000	0.000	0.000	0.000
139	A	136	HOH	0	0.017	0.000	15.389	0.008	0.008	0.000	0.000	0.000	0.000
140	A	137	HOH	0	-0.089	-0.066	40.599	0.001	0.001	0.000	0.000	0.000	0.000
141	A	138	HOH	0	-0.036	-0.033	27.786	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	HOH	0	-0.026	-0.017	22.449	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	140	HOH	0	0.027	0.018	21.810	0.002	0.002	0.000	0.000	0.000	0.000
144	A	141	HOH	0	-0.040	-0.035	35.207	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	142	HOH	0	0.037	0.029	48.735	0.000	0.000	0.000	0.000	0.000	0.000
146	A	143	HOH	0	-0.006	-0.012	7.277	0.051	0.051	0.000	0.000	0.000	0.000
147	A	144	HOH	0	-0.028	-0.025	44.261	0.001	0.001	0.000	0.000	0.000	0.000
148	A	146	HOH	0	-0.011	-0.004	31.268	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	HOH	0	0.018	0.016	35.600	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	148	HOH	0	-0.087	-0.075	37.157	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	HOH	0	0.012	0.003	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	HOH	0	-0.034	-0.031	11.756	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	HOH	0	0.000	-0.002	35.903	0.001	0.001	0.000	0.000	0.000	0.000
154	A	152	HOH	0	-0.022	-0.014	39.175	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	HOH	0	-0.036	-0.018	36.061	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	HOH	0	-0.042	-0.028	44.617	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	HOH	0	0.007	0.012	36.331	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	HOH	0	-0.023	-0.025	17.356	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	HOH	0	-0.047	-0.027	35.890	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	HOH	0	-0.008	-0.007	46.367	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	HOH	0	-0.030	-0.030	38.688	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	HOH	0	-0.008	0.001	26.547	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	HOH	0	-0.006	0.005	19.712	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	HOH	0	0.023	0.023	22.047	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	HOH	0	-0.002	-0.008	44.165	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	HOH	0	-0.033	-0.020	25.866	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	HOH	0	0.039	0.028	47.068	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	HOH	0	-0.059	-0.042	17.962	0.007	0.007	0.000	0.000	0.000	0.000
169	A	172	HOH	0	0.001	-0.002	42.827	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	HOH	0	0.043	0.032	22.482	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	HOH	0	-0.037	-0.021	13.638	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	HOH	0	-0.034	-0.026	46.370	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	HOH	0	-0.006	-0.007	29.506	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	177	HOH	0	-0.032	-0.022	31.999	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	HOH	0	-0.010	-0.011	20.392	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	HOH	0	-0.014	-0.035	42.573	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	HOH	0	-0.039	-0.026	41.595	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	HOH	0	-0.002	0.005	44.419	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	HOH	0	-0.039	-0.024	43.806	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	HOH	0	-0.039	-0.028	13.064	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	189	HOH	0	-0.046	-0.030	31.026	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	HOH	0	0.046	0.041	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	HOH	0	-0.014	-0.014	27.507	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	193	HOH	0	-0.074	-0.066	18.444	0.001	0.001	0.000	0.000	0.000	0.000
185	A	195	HOH	0	0.017	0.017	32.584	0.000	0.000	0.000	0.000	0.000	0.000
186	A	198	HOH	0	0.030	0.054	20.466	0.004	0.004	0.000	0.000	0.000	0.000
187	A	199	HOH	0	0.014	0.031	41.078	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	201	HOH	0	-0.045	-0.042	25.084	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	HOH	0	0.003	0.008	10.330	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	205	HOH	0	-0.029	-0.028	32.996	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	207	HOH	0	0.002	0.008	44.987	0.000	0.000	0.000	0.000	0.000	0.000
192	A	208	HOH	0	-0.042	-0.022	43.510	0.000	0.000	0.000	0.000	0.000	0.000
193	A	209	HOH	0	-0.051	-0.031	22.090	0.004	0.004	0.000	0.000	0.000	0.000
194	A	211	HOH	0	-0.031	-0.024	47.002	0.001	0.001	0.000	0.000	0.000	0.000
195	A	212	HOH	0	-0.019	-0.012	39.600	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	HOH	0	-0.019	-0.022	13.916	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	215	HOH	0	-0.094	-0.107	21.053	0.003	0.003	0.000	0.000	0.000	0.000
198	A	216	HOH	0	-0.035	-0.041	27.147	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	HOH	0	-0.053	-0.058	32.647	0.001	0.001	0.000	0.000	0.000	0.000
200	A	220	HOH	0	-0.030	-0.024	28.644	0.001	0.001	0.000	0.000	0.000	0.000
201	A	222	HOH	0	-0.029	-0.032	44.021	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	223	HOH	0	-0.035	-0.027	48.055	0.000	0.000	0.000	0.000	0.000	0.000
203	A	225	HOH	0	-0.021	-0.007	14.595	0.015	0.015	0.000	0.000	0.000	0.000
204	A	226	HOH	0	-0.048	-0.035	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	227	HOH	0	0.002	-0.002	20.780	0.001	0.001	0.000	0.000	0.000	0.000
206	A	230	HOH	0	-0.021	-0.011	46.323	0.001	0.001	0.000	0.000	0.000	0.000
207	A	237	HOH	0	-0.003	-0.001	40.550	0.000	0.000	0.000	0.000	0.000	0.000
208	A	238	HOH	0	-0.034	-0.020	5.218	0.202	0.202	0.000	0.000	0.000	0.000
209	A	240	HOH	0	-0.016	-0.011	12.849	0.019	0.019	0.000	0.000	0.000	0.000
210	A	246	HOH	0	0.017	0.014	47.444	0.000	0.000	0.000	0.000	0.000	0.000

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