FMO DATABASE

FMODB ID: P76VK

Calculation Name: 5ENU-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ENU

Chain ID: A

ChEMBL ID:

UniProt ID: B1YRI5

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	295
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1974311.77386
FMO2-HF: Nuclear repulsion	1902472.316544
FMO2-HF: Total energy	-71839.457316
FMO2-MP2: Total energy	-72045.947451

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:-4:ACE)

Summations of interaction energy for fragment #1(A:-4: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.
0.034	0.863	-0.011	-0.324	-0.493	0

Interaction energy analysis for fragmet #1(A:-4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.010

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	-2	HIS	0	0.024	0.024	3.828	0.600	1.429	-0.011	-0.324	-0.493
4	A	-1	HIS	0	0.007	0.022	6.662	0.221	0.221	0.000	0.000	0.000
5	A	0	HIS	0	0.021	0.004	8.380	-0.228	-0.228	0.000	0.000	0.000
6	A	1	MET	0	-0.035	-0.009	7.166	-0.208	-0.208	0.000	0.000	0.000
7	A	2	SER	0	0.114	0.084	11.079	0.077	0.077	0.000	0.000	0.000
8	A	3	VAL	0	-0.035	-0.002	14.457	-0.039	-0.039	0.000	0.000	0.000
9	A	4	GLU	-1	-0.879	-0.939	16.330	-0.255	-0.255	0.000	0.000	0.000
10	A	5	VAL	0	-0.019	-0.015	17.750	-0.004	-0.004	0.000	0.000	0.000
11	A	6	ASP	-1	-0.752	-0.843	19.286	-0.173	-0.173	0.000	0.000	0.000
12	A	7	ARG	1	0.817	0.894	13.864	0.271	0.271	0.000	0.000	0.000
13	A	8	GLN	0	-0.003	0.010	11.398	0.026	0.026	0.000	0.000	0.000
14	A	9	VAL	0	-0.011	0.019	13.218	-0.068	-0.068	0.000	0.000	0.000
15	A	10	PRO	0	-0.012	-0.003	9.915	0.028	0.028	0.000	0.000	0.000
16	A	11	ASP	-1	-0.750	-0.855	10.585	0.027	0.027	0.000	0.000	0.000
17	A	12	PHE	0	0.000	0.006	11.835	-0.027	-0.027	0.000	0.000	0.000
18	A	13	THR	0	0.058	0.030	14.594	0.026	0.026	0.000	0.000	0.000
19	A	14	ALA	0	-0.008	0.014	17.385	-0.009	-0.009	0.000	0.000	0.000
20	A	15	PRO	0	0.035	0.025	20.531	0.008	0.008	0.000	0.000	0.000
21	A	16	ALA	0	0.044	0.015	24.116	-0.009	-0.009	0.000	0.000	0.000
22	A	17	THR	0	-0.018	-0.010	26.721	0.004	0.004	0.000	0.000	0.000
23	A	18	GLY	0	-0.024	-0.013	29.405	-0.001	-0.001	0.000	0.000	0.000
24	A	19	GLY	0	0.014	0.018	27.508	0.004	0.004	0.000	0.000	0.000
25	A	20	ASP	-1	-0.890	-0.911	21.666	0.007	0.007	0.000	0.000	0.000
26	A	21	ILE	0	0.001	-0.001	21.324	0.003	0.003	0.000	0.000	0.000
27	A	22	SER	0	0.026	-0.017	16.840	-0.004	-0.004	0.000	0.000	0.000
28	A	23	LEU	0	-0.036	-0.003	14.677	0.003	0.003	0.000	0.000	0.000
29	A	24	SER	0	-0.005	-0.015	15.308	0.001	0.001	0.000	0.000	0.000
30	A	25	ASP	-1	-0.728	-0.866	17.229	0.012	0.012	0.000	0.000	0.000
31	A	26	LEU	0	-0.079	-0.050	20.243	0.003	0.003	0.000	0.000	0.000
32	A	27	LYS	1	0.943	0.993	15.512	-0.032	-0.032	0.000	0.000	0.000
33	A	28	GLY	0	-0.015	0.001	20.615	0.010	0.010	0.000	0.000	0.000
34	A	29	ARG	1	0.732	0.833	23.498	0.023	0.023	0.000	0.000	0.000
35	A	30	LYS	1	0.853	0.935	23.653	0.041	0.041	0.000	0.000	0.000
36	A	31	LEU	0	-0.009	-0.007	21.095	0.008	0.008	0.000	0.000	0.000
37	A	32	VAL	0	0.004	0.009	24.503	-0.010	-0.010	0.000	0.000	0.000
38	A	33	LEU	0	0.006	0.007	20.783	0.007	0.007	0.000	0.000	0.000
39	A	34	TYR	0	-0.027	-0.024	24.896	-0.007	-0.007	0.000	0.000	0.000
40	A	35	PHE	0	0.061	0.022	21.278	0.007	0.007	0.000	0.000	0.000
41	A	36	TYR	0	-0.038	-0.054	27.430	0.002	0.002	0.000	0.000	0.000
42	A	37	PRO	0	-0.014	-0.017	30.397	0.001	0.001	0.000	0.000	0.000
43	A	38	LYS	1	0.932	0.935	31.946	0.043	0.043	0.000	0.000	0.000
44	A	39	ASP	-1	-0.693	-0.795	33.432	-0.039	-0.039	0.000	0.000	0.000
45	A	40	ASN	0	-0.049	-0.018	35.602	0.002	0.002	0.000	0.000	0.000
46	A	41	THR	0	-0.003	0.020	37.181	0.001	0.001	0.000	0.000	0.000
47	A	42	PRO	0	0.092	0.042	39.841	-0.001	-0.001	0.000	0.000	0.000
48	A	43	GLY	0	0.033	0.021	38.824	0.000	0.000	0.000	0.000	0.000
49	A	44	CYS	0	-0.044	0.028	35.091	-0.003	-0.003	0.000	0.000	0.000
50	A	45	THR	0	0.047	0.028	36.582	0.001	0.001	0.000	0.000	0.000
51	A	46	THR	0	0.006	0.016	39.293	0.002	0.002	0.000	0.000	0.000
52	A	47	GLU	-1	-0.751	-0.865	32.652	-0.062	-0.062	0.000	0.000	0.000
53	A	48	GLY	0	0.039	0.031	35.326	0.000	0.000	0.000	0.000	0.000
54	A	49	LEU	0	0.013	-0.003	36.297	0.002	0.002	0.000	0.000	0.000
55	A	50	GLN	0	0.042	0.038	38.527	-0.001	-0.001	0.000	0.000	0.000
56	A	51	PHE	0	0.066	0.026	31.601	0.001	0.001	0.000	0.000	0.000
57	A	52	ARG	1	0.848	0.923	36.055	0.024	0.024	0.000	0.000	0.000
58	A	53	GLU	-1	-0.934	-0.937	38.075	-0.027	-0.027	0.000	0.000	0.000
59	A	54	LEU	0	0.041	0.018	37.839	0.002	0.002	0.000	0.000	0.000
60	A	55	TYR	0	-0.023	-0.029	31.657	0.001	0.001	0.000	0.000	0.000
61	A	56	PRO	0	0.018	0.003	35.934	0.000	0.000	0.000	0.000	0.000
62	A	57	LYS	1	0.960	0.989	37.657	0.028	0.028	0.000	0.000	0.000
63	A	58	PHE	0	0.084	0.046	31.921	-0.001	-0.001	0.000	0.000	0.000
64	A	59	LYS	1	0.891	0.969	31.874	0.022	0.022	0.000	0.000	0.000
65	A	60	LYS	1	0.909	0.960	33.840	0.021	0.021	0.000	0.000	0.000
66	A	61	ALA	0	-0.039	-0.009	33.241	0.001	0.001	0.000	0.000	0.000
67	A	62	GLY	0	0.044	0.033	30.453	-0.003	-0.003	0.000	0.000	0.000
68	A	63	ALA	0	0.011	0.004	28.315	-0.003	-0.003	0.000	0.000	0.000
69	A	64	GLU	-1	-0.762	-0.833	26.634	-0.024	-0.024	0.000	0.000	0.000
70	A	65	ILE	0	-0.033	-0.017	27.803	-0.007	-0.007	0.000	0.000	0.000
71	A	66	ILE	0	0.043	0.014	23.687	0.005	0.005	0.000	0.000	0.000
72	A	67	GLY	0	0.029	0.026	26.957	-0.007	-0.007	0.000	0.000	0.000
73	A	68	VAL	0	-0.011	0.001	23.489	0.004	0.004	0.000	0.000	0.000
74	A	69	SER	0	-0.013	-0.027	26.670	-0.001	-0.001	0.000	0.000	0.000
75	A	70	ARG	1	0.841	0.895	25.670	0.078	0.078	0.000	0.000	0.000
76	A	71	ASP	-1	-0.778	-0.834	27.834	-0.041	-0.041	0.000	0.000	0.000
77	A	72	SER	0	0.074	0.055	29.496	0.000	0.000	0.000	0.000	0.000
78	A	73	LEU	0	0.112	0.050	27.667	-0.002	-0.002	0.000	0.000	0.000
79	A	74	ARG	1	0.986	0.997	31.187	0.018	0.018	0.000	0.000	0.000
80	A	75	SER	0	-0.100	-0.068	33.868	0.001	0.001	0.000	0.000	0.000
81	A	76	HIS	1	0.847	0.897	28.539	0.044	0.044	0.000	0.000	0.000
82	A	77	ASP	-1	-0.728	-0.833	33.533	-0.015	-0.015	0.000	0.000	0.000
83	A	78	ASN	0	-0.036	-0.014	35.614	0.002	0.002	0.000	0.000	0.000
84	A	79	PHE	0	-0.025	-0.010	34.656	0.000	0.000	0.000	0.000	0.000
85	A	80	LYS	1	0.839	0.892	33.429	0.022	0.022	0.000	0.000	0.000
86	A	81	ALA	0	0.021	0.010	36.729	0.001	0.001	0.000	0.000	0.000
87	A	82	LYS	1	0.872	0.950	40.031	0.026	0.026	0.000	0.000	0.000
88	A	83	LEU	0	-0.059	-0.036	37.901	0.000	0.000	0.000	0.000	0.000
89	A	84	GLU	-1	-0.841	-0.884	40.390	-0.017	-0.017	0.000	0.000	0.000
90	A	85	LEU	0	-0.018	0.010	34.515	0.000	0.000	0.000	0.000	0.000
91	A	86	PRO	0	0.004	0.024	35.771	0.002	0.002	0.000	0.000	0.000
92	A	87	PHE	0	0.009	0.001	30.896	0.001	0.001	0.000	0.000	0.000
93	A	88	PRO	0	0.005	0.011	27.688	0.001	0.001	0.000	0.000	0.000
94	A	89	LEU	0	-0.014	-0.007	28.859	-0.005	-0.005	0.000	0.000	0.000
95	A	90	ILE	0	0.089	0.036	21.913	0.005	0.005	0.000	0.000	0.000
96	A	91	SER	0	-0.105	-0.053	25.854	-0.003	-0.003	0.000	0.000	0.000
97	A	92	ASP	-1	-0.686	-0.844	21.354	-0.104	-0.104	0.000	0.000	0.000
98	A	93	ALA	0	-0.015	-0.001	24.084	-0.006	-0.006	0.000	0.000	0.000
99	A	94	ASP	-1	-0.781	-0.876	20.794	-0.071	-0.071	0.000	0.000	0.000
100	A	95	GLU	-1	-0.809	-0.899	21.325	-0.108	-0.108	0.000	0.000	0.000
101	A	96	ALA	0	0.036	0.046	16.716	-0.020	-0.020	0.000	0.000	0.000
102	A	97	LEU	0	0.028	0.000	17.458	-0.032	-0.032	0.000	0.000	0.000
103	A	98	CYS	0	-0.090	-0.065	19.169	-0.010	-0.010	0.000	0.000	0.000
104	A	99	ALA	0	0.002	0.009	17.768	-0.006	-0.006	0.000	0.000	0.000
105	A	100	LEU	0	-0.019	0.001	13.280	-0.023	-0.023	0.000	0.000	0.000
106	A	101	PHE	0	-0.001	-0.022	16.468	-0.027	-0.027	0.000	0.000	0.000
107	A	102	ASP	-1	-0.848	-0.890	19.446	-0.184	-0.184	0.000	0.000	0.000
108	A	103	VAL	0	-0.001	0.007	21.034	0.015	0.015	0.000	0.000	0.000
109	A	104	ILE	0	-0.052	-0.019	23.472	0.018	0.018	0.000	0.000	0.000
110	A	105	LYS	1	0.899	0.942	25.659	0.089	0.089	0.000	0.000	0.000
111	A	106	MET	0	0.001	-0.003	28.839	0.006	0.006	0.000	0.000	0.000
112	A	107	LYS	1	0.865	0.931	31.186	0.075	0.075	0.000	0.000	0.000
113	A	108	LYS	1	0.920	0.954	33.685	0.075	0.075	0.000	0.000	0.000
114	A	109	MET	0	-0.025	-0.015	37.447	0.002	0.002	0.000	0.000	0.000
115	A	110	TYR	0	0.050	0.016	40.626	0.000	0.000	0.000	0.000	0.000
116	A	111	GLY	0	0.033	0.027	41.487	0.002	0.002	0.000	0.000	0.000
117	A	112	LYS	1	0.985	1.012	36.759	0.044	0.044	0.000	0.000	0.000
118	A	113	GLU	-1	-0.829	-0.875	33.038	-0.073	-0.073	0.000	0.000	0.000
119	A	114	VAL	0	-0.064	-0.041	34.085	0.002	0.002	0.000	0.000	0.000
120	A	115	ARG	1	0.941	0.948	23.677	0.102	0.102	0.000	0.000	0.000
121	A	116	GLY	0	-0.036	-0.020	30.459	0.005	0.005	0.000	0.000	0.000
122	A	117	ILE	0	0.059	0.046	26.798	-0.006	-0.006	0.000	0.000	0.000
123	A	118	GLU	-1	-0.842	-0.855	28.040	-0.097	-0.097	0.000	0.000	0.000
124	A	119	ARG	1	0.823	0.887	28.451	0.055	0.055	0.000	0.000	0.000
125	A	120	SER	0	0.027	0.011	26.327	-0.002	-0.002	0.000	0.000	0.000
126	A	121	THR	0	-0.030	0.003	26.894	0.006	0.006	0.000	0.000	0.000
127	A	122	PHE	0	0.015	0.021	22.277	-0.006	-0.006	0.000	0.000	0.000
128	A	123	LEU	0	0.013	0.023	24.420	0.009	0.009	0.000	0.000	0.000
129	A	124	ILE	0	0.007	0.003	19.111	-0.013	-0.013	0.000	0.000	0.000
130	A	125	ASP	-1	-0.706	-0.841	20.535	-0.093	-0.093	0.000	0.000	0.000
131	A	126	ALA	0	0.017	0.016	21.149	-0.004	-0.004	0.000	0.000	0.000
132	A	127	ASP	-1	-0.817	-0.875	18.408	-0.052	-0.052	0.000	0.000	0.000
133	A	128	GLY	0	0.015	0.015	16.602	-0.010	-0.010	0.000	0.000	0.000
134	A	129	VAL	0	0.015	0.001	16.154	-0.042	-0.042	0.000	0.000	0.000
135	A	130	LEU	0	-0.031	-0.010	17.772	0.026	0.026	0.000	0.000	0.000
136	A	131	ARG	1	0.810	0.893	19.742	0.093	0.093	0.000	0.000	0.000
137	A	132	GLN	0	0.040	0.026	23.043	0.007	0.007	0.000	0.000	0.000
138	A	133	ALA	0	0.020	0.014	23.651	-0.003	-0.003	0.000	0.000	0.000
139	A	134	TRP	0	-0.002	-0.005	25.615	0.004	0.004	0.000	0.000	0.000
140	A	135	ARG	1	0.853	0.896	21.211	0.175	0.175	0.000	0.000	0.000
141	A	136	GLY	0	0.010	0.010	28.688	0.004	0.004	0.000	0.000	0.000
142	A	137	ILE	0	0.012	0.024	31.324	0.005	0.005	0.000	0.000	0.000
143	A	138	LYS	1	0.886	0.929	33.760	0.050	0.050	0.000	0.000	0.000
144	A	139	VAL	0	0.035	-0.001	36.308	-0.001	-0.001	0.000	0.000	0.000
145	A	140	PRO	0	-0.070	-0.039	37.786	0.000	0.000	0.000	0.000	0.000
146	A	141	GLY	0	0.065	0.041	39.686	-0.002	-0.002	0.000	0.000	0.000
147	A	142	HIS	0	0.000	-0.007	30.938	0.001	0.001	0.000	0.000	0.000
148	A	143	VAL	0	-0.018	-0.014	34.836	-0.002	-0.002	0.000	0.000	0.000
149	A	144	ASP	-1	-0.732	-0.847	35.731	-0.039	-0.039	0.000	0.000	0.000
150	A	145	ASP	-1	-0.810	-0.876	34.671	-0.057	-0.057	0.000	0.000	0.000
151	A	146	VAL	0	-0.017	-0.009	30.058	-0.003	-0.003	0.000	0.000	0.000
152	A	147	LEU	0	-0.042	-0.017	32.193	-0.001	-0.001	0.000	0.000	0.000
153	A	148	SER	0	0.005	0.003	34.338	0.002	0.002	0.000	0.000	0.000
154	A	149	ALA	0	0.014	0.015	30.078	0.000	0.000	0.000	0.000	0.000
155	A	150	VAL	0	-0.016	-0.016	29.205	-0.001	-0.001	0.000	0.000	0.000
156	A	151	GLN	0	-0.038	-0.031	30.893	0.001	0.001	0.000	0.000	0.000
157	A	152	ALA	0	-0.023	0.007	32.595	0.003	0.003	0.000	0.000	0.000
158	A	153	LEU	-1	-0.824	-0.869	25.973	-0.057	-0.057	0.000	0.000	0.000
159	A	201	HOH	0	-0.021	-0.008	19.998	-0.008	-0.008	0.000	0.000	0.000
160	A	203	HOH	0	-0.050	-0.036	30.955	0.000	0.000	0.000	0.000	0.000
161	A	204	HOH	0	0.039	0.033	29.341	0.002	0.002	0.000	0.000	0.000
162	A	205	HOH	0	-0.040	-0.047	29.714	0.003	0.003	0.000	0.000	0.000
163	A	206	HOH	0	-0.033	-0.047	18.239	0.013	0.013	0.000	0.000	0.000
164	A	207	HOH	0	-0.045	-0.050	35.655	0.001	0.001	0.000	0.000	0.000
165	A	208	HOH	0	-0.028	-0.037	43.323	-0.001	-0.001	0.000	0.000	0.000
166	A	209	HOH	0	-0.060	-0.054	11.512	-0.041	-0.041	0.000	0.000	0.000
167	A	210	HOH	0	-0.058	-0.047	18.106	0.006	0.006	0.000	0.000	0.000
168	A	211	HOH	0	-0.059	-0.051	34.593	0.001	0.001	0.000	0.000	0.000
169	A	212	HOH	0	-0.012	-0.019	38.268	0.000	0.000	0.000	0.000	0.000
170	A	213	HOH	0	-0.062	-0.044	23.004	0.004	0.004	0.000	0.000	0.000
171	A	214	HOH	0	-0.029	-0.044	39.672	0.001	0.001	0.000	0.000	0.000
172	A	215	HOH	0	-0.029	-0.037	30.451	-0.002	-0.002	0.000	0.000	0.000
173	A	216	HOH	0	-0.003	-0.001	36.952	0.001	0.001	0.000	0.000	0.000
174	A	217	HOH	0	-0.053	-0.041	40.021	0.000	0.000	0.000	0.000	0.000
175	A	218	HOH	0	-0.028	-0.024	40.201	-0.001	-0.001	0.000	0.000	0.000
176	A	219	HOH	0	-0.002	-0.007	32.151	0.000	0.000	0.000	0.000	0.000
177	A	220	HOH	0	0.003	0.006	27.760	0.001	0.001	0.000	0.000	0.000
178	A	221	HOH	0	-0.054	-0.041	21.661	0.004	0.004	0.000	0.000	0.000
179	A	222	HOH	0	0.006	-0.005	34.360	-0.001	-0.001	0.000	0.000	0.000
180	A	223	HOH	0	0.000	-0.004	12.834	0.001	0.001	0.000	0.000	0.000
181	A	224	HOH	0	-0.050	-0.038	20.188	-0.006	-0.006	0.000	0.000	0.000
182	A	225	HOH	0	-0.010	0.013	34.651	0.002	0.002	0.000	0.000	0.000
183	A	226	HOH	0	-0.047	-0.042	20.322	-0.004	-0.004	0.000	0.000	0.000
184	A	227	HOH	0	-0.029	-0.026	10.339	-0.060	-0.060	0.000	0.000	0.000
185	A	228	HOH	0	-0.065	-0.049	32.050	0.002	0.002	0.000	0.000	0.000
186	A	229	HOH	0	-0.031	-0.025	14.144	0.005	0.005	0.000	0.000	0.000
187	A	230	HOH	0	-0.043	-0.030	9.100	-0.059	-0.059	0.000	0.000	0.000
188	A	231	HOH	0	-0.062	-0.050	18.324	-0.004	-0.004	0.000	0.000	0.000
189	A	232	HOH	0	-0.022	-0.023	26.195	-0.005	-0.005	0.000	0.000	0.000
190	A	233	HOH	0	0.014	0.013	19.832	0.003	0.003	0.000	0.000	0.000
191	A	234	HOH	0	-0.040	-0.031	14.957	-0.018	-0.018	0.000	0.000	0.000
192	A	235	HOH	0	-0.037	-0.025	43.568	0.000	0.000	0.000	0.000	0.000
193	A	236	HOH	0	-0.046	-0.035	41.340	0.001	0.001	0.000	0.000	0.000
194	A	237	HOH	0	0.053	0.040	43.785	-0.001	-0.001	0.000	0.000	0.000
195	A	238	HOH	0	-0.047	-0.029	20.828	0.005	0.005	0.000	0.000	0.000
196	A	239	HOH	0	-0.056	-0.047	14.806	0.009	0.009	0.000	0.000	0.000
197	A	240	HOH	0	-0.016	-0.003	20.437	-0.010	-0.010	0.000	0.000	0.000
198	A	241	HOH	0	0.009	-0.006	21.758	0.004	0.004	0.000	0.000	0.000
199	A	242	HOH	0	-0.033	-0.026	24.985	0.001	0.001	0.000	0.000	0.000
200	A	243	HOH	0	-0.023	-0.024	20.514	0.004	0.004	0.000	0.000	0.000
201	A	244	HOH	0	-0.049	-0.037	10.629	-0.008	-0.008	0.000	0.000	0.000
202	A	245	HOH	0	-0.015	-0.006	23.787	-0.001	-0.001	0.000	0.000	0.000
203	A	246	HOH	0	-0.003	-0.002	38.618	0.000	0.000	0.000	0.000	0.000
204	A	247	HOH	0	-0.038	-0.028	42.988	-0.001	-0.001	0.000	0.000	0.000
205	A	248	HOH	0	-0.022	-0.014	26.519	-0.004	-0.004	0.000	0.000	0.000
206	A	249	HOH	0	0.005	0.008	42.122	0.000	0.000	0.000	0.000	0.000
207	A	250	HOH	0	-0.025	-0.026	17.785	0.007	0.007	0.000	0.000	0.000
208	A	251	HOH	0	-0.024	-0.022	30.828	0.000	0.000	0.000	0.000	0.000
209	A	252	HOH	0	-0.020	-0.009	14.043	0.013	0.013	0.000	0.000	0.000
210	A	253	HOH	0	0.025	0.014	29.889	-0.002	-0.002	0.000	0.000	0.000
211	A	254	HOH	0	-0.051	-0.030	29.523	0.002	0.002	0.000	0.000	0.000
212	A	255	HOH	0	0.032	0.030	34.533	-0.001	-0.001	0.000	0.000	0.000
213	A	256	HOH	0	-0.049	-0.035	21.440	0.002	0.002	0.000	0.000	0.000
214	A	257	HOH	0	-0.044	-0.030	43.168	0.001	0.001	0.000	0.000	0.000
215	A	258	HOH	0	-0.029	-0.022	38.328	0.000	0.000	0.000	0.000	0.000
216	A	259	HOH	0	-0.019	-0.022	42.449	0.000	0.000	0.000	0.000	0.000
217	A	260	HOH	0	-0.032	-0.033	35.665	0.000	0.000	0.000	0.000	0.000
218	A	261	HOH	0	-0.011	0.002	41.551	0.001	0.001	0.000	0.000	0.000
219	A	262	HOH	0	0.010	0.000	20.684	0.004	0.004	0.000	0.000	0.000
220	A	263	HOH	0	-0.026	-0.022	34.487	-0.001	-0.001	0.000	0.000	0.000
221	A	264	HOH	0	-0.044	-0.028	25.410	0.003	0.003	0.000	0.000	0.000
222	A	265	HOH	0	-0.016	-0.023	41.575	0.000	0.000	0.000	0.000	0.000
223	A	266	HOH	0	0.010	0.035	35.559	0.002	0.002	0.000	0.000	0.000
224	A	267	HOH	0	-0.002	-0.014	41.388	0.001	0.001	0.000	0.000	0.000
225	A	268	HOH	0	0.017	0.022	26.645	0.001	0.001	0.000	0.000	0.000
226	A	269	HOH	0	-0.036	-0.025	26.917	0.000	0.000	0.000	0.000	0.000
227	A	270	HOH	0	-0.032	-0.018	19.784	-0.003	-0.003	0.000	0.000	0.000
228	A	271	HOH	0	-0.016	-0.013	31.054	0.000	0.000	0.000	0.000	0.000
229	A	272	HOH	0	-0.016	-0.010	31.579	-0.002	-0.002	0.000	0.000	0.000
230	A	273	HOH	0	-0.023	-0.022	34.084	-0.001	-0.001	0.000	0.000	0.000
231	A	274	HOH	0	-0.017	-0.017	32.635	0.000	0.000	0.000	0.000	0.000
232	A	275	HOH	0	-0.029	-0.029	30.845	0.001	0.001	0.000	0.000	0.000
233	A	276	HOH	0	0.034	0.027	38.058	-0.001	-0.001	0.000	0.000	0.000
234	A	277	HOH	0	-0.033	-0.021	27.607	-0.001	-0.001	0.000	0.000	0.000
235	A	278	HOH	0	-0.039	-0.026	38.094	0.001	0.001	0.000	0.000	0.000
236	A	279	HOH	0	0.002	0.005	16.440	-0.012	-0.012	0.000	0.000	0.000
237	A	280	HOH	0	0.040	0.031	28.063	0.004	0.004	0.000	0.000	0.000
238	A	281	HOH	0	0.024	0.013	27.689	0.002	0.002	0.000	0.000	0.000
239	A	282	HOH	0	-0.063	-0.048	36.268	0.000	0.000	0.000	0.000	0.000
240	A	283	HOH	0	0.005	0.012	37.492	0.001	0.001	0.000	0.000	0.000
241	A	284	HOH	0	-0.048	-0.028	35.874	0.000	0.000	0.000	0.000	0.000
242	A	285	HOH	0	-0.049	-0.049	39.046	-0.001	-0.001	0.000	0.000	0.000
243	A	286	HOH	0	-0.004	-0.003	36.888	0.000	0.000	0.000	0.000	0.000
244	A	287	HOH	0	-0.015	-0.014	25.801	0.003	0.003	0.000	0.000	0.000
245	A	288	HOH	0	-0.040	-0.022	37.914	0.000	0.000	0.000	0.000	0.000
246	A	289	HOH	0	-0.043	-0.038	29.244	0.001	0.001	0.000	0.000	0.000
247	A	290	HOH	0	-0.034	-0.023	25.946	0.001	0.001	0.000	0.000	0.000
248	A	291	HOH	0	-0.018	-0.013	34.222	0.000	0.000	0.000	0.000	0.000
249	A	292	HOH	0	0.002	0.008	40.439	0.000	0.000	0.000	0.000	0.000
250	A	293	HOH	0	-0.016	-0.012	32.172	0.000	0.000	0.000	0.000	0.000
251	A	294	HOH	0	-0.042	-0.023	35.269	0.000	0.000	0.000	0.000	0.000
252	A	295	HOH	0	0.034	0.025	32.347	0.000	0.000	0.000	0.000	0.000
253	A	297	HOH	0	-0.018	-0.014	23.800	0.004	0.004	0.000	0.000	0.000
254	A	298	HOH	0	-0.059	-0.042	21.467	0.004	0.004	0.000	0.000	0.000
255	A	299	HOH	0	-0.022	-0.015	25.543	0.000	0.000	0.000	0.000	0.000
256	A	300	HOH	0	0.016	0.009	30.953	-0.001	-0.001	0.000	0.000	0.000
257	A	301	HOH	0	-0.040	-0.022	33.173	0.001	0.001	0.000	0.000	0.000
258	A	302	HOH	0	-0.028	-0.003	13.367	-0.030	-0.030	0.000	0.000	0.000
259	A	303	HOH	0	-0.012	-0.010	39.761	0.000	0.000	0.000	0.000	0.000
260	A	304	HOH	0	0.040	0.022	18.177	-0.001	-0.001	0.000	0.000	0.000
261	A	305	HOH	0	-0.044	-0.025	36.304	0.001	0.001	0.000	0.000	0.000
262	A	306	HOH	0	-0.036	-0.020	42.510	0.001	0.001	0.000	0.000	0.000
263	A	307	HOH	0	-0.013	0.002	20.781	-0.001	-0.001	0.000	0.000	0.000
264	A	308	HOH	0	-0.004	0.002	33.534	0.000	0.000	0.000	0.000	0.000
265	A	309	HOH	0	-0.022	-0.015	27.511	0.001	0.001	0.000	0.000	0.000
266	A	310	HOH	0	0.007	0.006	20.491	0.010	0.010	0.000	0.000	0.000
267	A	311	HOH	0	-0.008	-0.017	25.996	0.001	0.001	0.000	0.000	0.000
268	A	312	HOH	0	-0.028	-0.023	40.755	-0.001	-0.001	0.000	0.000	0.000
269	A	313	HOH	0	-0.027	-0.012	35.359	0.000	0.000	0.000	0.000	0.000
270	A	314	HOH	0	0.024	0.000	14.861	-0.003	-0.003	0.000	0.000	0.000
271	A	315	HOH	0	-0.024	-0.012	22.196	0.002	0.002	0.000	0.000	0.000
272	A	316	HOH	0	-0.027	-0.018	23.795	0.005	0.005	0.000	0.000	0.000
273	A	317	HOH	0	0.020	0.034	15.691	0.009	0.009	0.000	0.000	0.000
274	A	318	HOH	0	0.021	0.007	43.479	0.000	0.000	0.000	0.000	0.000
275	A	319	HOH	0	-0.056	-0.067	37.548	0.001	0.001	0.000	0.000	0.000
276	A	320	HOH	0	0.024	0.013	13.795	0.004	0.004	0.000	0.000	0.000
277	A	321	HOH	0	-0.043	-0.036	18.461	-0.004	-0.004	0.000	0.000	0.000
278	A	322	HOH	0	0.009	-0.006	41.306	0.000	0.000	0.000	0.000	0.000
279	A	323	HOH	0	-0.048	-0.022	23.632	0.000	0.000	0.000	0.000	0.000
280	A	324	HOH	0	0.031	0.015	24.789	-0.002	-0.002	0.000	0.000	0.000
281	A	325	HOH	0	-0.024	-0.013	29.045	0.000	0.000	0.000	0.000	0.000
282	A	326	HOH	0	-0.020	-0.014	43.652	0.001	0.001	0.000	0.000	0.000
283	A	327	HOH	0	-0.030	-0.014	22.144	0.003	0.003	0.000	0.000	0.000
284	A	328	HOH	0	0.013	0.007	23.018	0.002	0.002	0.000	0.000	0.000
285	A	329	HOH	0	0.036	0.021	38.886	-0.001	-0.001	0.000	0.000	0.000
286	A	330	HOH	0	0.004	-0.004	37.165	-0.001	-0.001	0.000	0.000	0.000
287	A	331	HOH	0	-0.027	-0.013	17.632	-0.002	-0.002	0.000	0.000	0.000
288	A	332	HOH	0	-0.008	-0.008	39.097	-0.001	-0.001	0.000	0.000	0.000
289	A	334	HOH	0	0.033	0.016	32.187	-0.001	-0.001	0.000	0.000	0.000
290	A	335	HOH	0	0.017	0.005	45.267	0.000	0.000	0.000	0.000	0.000
291	B	247	HOH	0	0.042	0.022	26.243	-0.003	-0.003	0.000	0.000	0.000
292	B	264	HOH	0	0.021	0.016	23.334	0.005	0.005	0.000	0.000	0.000
293	B	266	HOH	0	0.039	0.024	42.396	0.000	0.000	0.000	0.000	0.000
294	B	281	HOH	0	-0.002	0.007	29.339	0.001	0.001	0.000	0.000	0.000
295	B	294	HOH	0	0.031	0.019	28.927	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ACE)