FMO DATABASE

FMODB ID: XN22Q

Calculation Name: 1ELK-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ELK

Chain ID: A

ChEMBL ID:

UniProt ID: O60784

Base Structure: X-ray

Registration Date: 2018-09-06

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	289
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1907198.505356
FMO2-HF: Nuclear repulsion	1836385.323616
FMO2-HF: Total energy	-70813.18174
FMO2-MP2: Total energy	-71015.416159

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
-0.314	0.973	0.53	-0.916	-0.902	-0.006

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	2	ASP	-1	-0.845	-0.923	3.851	-0.291	0.499	-0.011	-0.343	-0.437	0.000
4	A	3	PHE	0	-0.042	-0.006	6.574	0.496	0.496	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.018	0.020	6.410	0.133	0.133	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.033	0.005	9.291	0.028	0.028	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.000	0.027	12.045	0.028	0.028	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.049	-0.009	14.090	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.027	0.022	15.154	0.027	0.027	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.044	0.017	17.061	0.015	0.015	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.031	-0.022	18.670	0.004	0.004	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.001	0.014	16.876	0.008	0.008	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.020	0.010	18.921	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.067	0.033	19.354	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.025	0.013	20.166	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.036	0.009	20.981	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.867	0.929	24.127	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.029	0.017	21.355	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.845	-0.857	24.149	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.889	0.928	25.661	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.002	0.017	27.960	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.010	-0.009	26.274	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.798	-0.860	29.031	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.024	-0.003	30.731	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.051	-0.015	33.377	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.000	0.015	32.543	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.012	0.017	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.068	-0.035	37.533	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.768	-0.882	33.964	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.792	-0.867	33.071	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	TRP	0	0.006	-0.035	32.818	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.031	0.037	33.618	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.001	-0.001	29.782	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.008	0.002	29.117	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.032	0.016	28.890	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.720	-0.819	28.109	0.032	0.032	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.062	-0.034	23.830	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.031	-0.014	24.704	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.698	-0.809	25.751	0.046	0.046	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.042	-0.015	21.706	0.009	0.009	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.065	-0.022	20.745	0.016	0.016	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.023	-0.036	21.690	0.018	0.018	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.864	-0.899	24.046	0.072	0.072	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.036	0.007	20.550	0.010	0.010	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.784	-0.897	15.318	0.256	0.256	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.772	-0.877	14.402	0.191	0.191	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.047	0.045	15.892	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.000	0.002	16.574	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.983	0.989	8.493	-0.357	-0.357	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.732	-0.831	14.341	0.075	0.075	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.017	0.002	15.798	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.009	0.009	15.514	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.842	0.900	11.578	0.107	0.107	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.003	0.002	15.664	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.041	0.017	19.128	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.874	0.932	13.638	0.230	0.230	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.838	0.929	18.424	0.097	0.097	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.894	0.955	19.833	0.039	0.039	0.000	0.000	0.000	0.000
59	A	58	ILE	0	0.031	0.021	22.657	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.032	0.023	19.224	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	GLY	0	-0.015	0.002	22.437	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.062	-0.011	24.921	0.005	0.005	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.870	0.916	27.295	0.081	0.081	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.011	0.030	30.468	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.061	-0.012	30.135	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	HIS	0	0.006	0.030	32.623	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.797	-0.895	28.857	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.048	-0.019	27.423	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	MET	0	0.008	0.012	28.624	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.027	0.035	30.440	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.004	-0.013	25.080	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.046	-0.024	25.838	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.011	-0.008	27.647	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.018	0.045	24.846	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.018	-0.012	21.418	0.006	0.006	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.912	-0.961	25.277	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	THR	0	0.005	-0.020	28.318	0.005	0.005	0.000	0.000	0.000	0.000
78	A	77	CYS	0	-0.015	-0.012	23.958	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.022	-0.009	23.763	0.007	0.007	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.880	0.946	25.888	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.017	0.003	28.540	0.003	0.003	0.000	0.000	0.000	0.000
82	A	81	CYS	0	-0.045	0.016	24.020	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.005	0.005	24.354	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	HIS	0	0.018	-0.022	21.074	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.855	0.934	17.854	-0.143	-0.143	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.008	-0.006	17.885	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	HIS	0	0.021	-0.001	19.082	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.026	0.009	16.129	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.016	0.028	12.871	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.019	-0.008	15.838	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.001	0.008	18.737	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.013	0.005	14.603	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.085	0.021	15.612	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.800	-0.864	12.742	-0.328	-0.328	0.000	0.000	0.000	0.000
95	A	94	PHE	0	0.024	0.028	15.150	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.061	0.026	16.612	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.748	-0.854	18.283	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.095	-0.066	16.465	0.004	0.004	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.047	0.035	18.109	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.006	0.016	20.779	0.009	0.009	0.000	0.000	0.000	0.000
101	A	100	VAL	0	0.055	0.024	22.895	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.841	0.902	16.989	0.211	0.211	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.020	-0.008	23.939	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ILE	0	0.027	0.032	26.211	0.005	0.005	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.032	0.012	24.817	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.063	0.016	28.844	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.943	0.982	26.590	0.122	0.122	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.032	-0.029	27.642	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	108	ASN	0	-0.007	0.011	29.746	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.070	0.061	30.872	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.032	0.024	33.075	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	THR	0	0.025	-0.011	35.052	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.011	0.009	35.537	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.056	0.019	30.251	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	HIS	0	-0.012	0.015	31.662	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.696	-0.803	32.458	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.903	0.967	30.635	0.022	0.022	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.003	-0.006	27.004	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.026	-0.006	28.971	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	ASN	0	0.066	0.031	31.237	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.042	0.012	26.486	0.004	0.004	0.000	0.000	0.000	0.000
122	A	121	ILE	0	-0.020	-0.012	25.504	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	GLN	0	0.032	-0.002	27.597	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.001	0.003	30.462	0.005	0.005	0.000	0.000	0.000	0.000
125	A	124	TRP	0	0.034	-0.001	22.315	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.016	0.002	26.931	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.869	-0.942	27.873	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.062	-0.020	28.665	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	PHE	0	0.033	0.003	23.319	0.006	0.006	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.873	0.956	26.168	0.014	0.014	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.046	-0.015	28.080	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.033	-0.009	24.224	0.006	0.006	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.021	0.001	23.292	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.826	-0.875	18.711	0.066	0.066	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.008	0.006	19.038	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.016	0.019	20.749	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.016	0.013	19.179	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.043	0.006	20.098	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.027	0.035	22.859	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.031	-0.010	22.562	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.002	0.012	20.346	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.035	0.028	24.663	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.780	-0.879	27.938	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.879	-0.953	26.624	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.023	-0.002	26.975	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.883	0.996	29.864	0.028	0.028	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.848	0.911	29.945	0.039	0.039	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.793	0.905	28.031	0.074	0.074	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.033	0.031	33.125	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.069	-0.017	30.801	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.840	-0.905	34.573	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.018	-0.027	30.152	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	PRO	0	-0.061	-0.013	35.224	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	MET	-1	-0.872	-0.936	37.245	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	154	HOH	0	-0.001	-0.009	31.293	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	HOH	0	-0.035	-0.022	16.710	0.006	0.006	0.000	0.000	0.000	0.000
157	A	156	HOH	0	-0.020	-0.021	17.249	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	157	HOH	0	-0.008	-0.013	28.882	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	HOH	0	-0.030	-0.021	12.972	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	159	HOH	0	0.006	-0.001	13.613	0.005	0.005	0.000	0.000	0.000	0.000
161	A	160	HOH	0	-0.002	-0.007	14.757	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	161	HOH	0	-0.028	-0.018	30.649	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	HOH	0	0.028	0.017	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	HOH	0	-0.027	-0.024	27.108	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	HOH	0	0.013	0.012	38.069	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	HOH	0	-0.014	-0.011	32.974	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	HOH	0	-0.020	-0.018	20.409	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	HOH	0	-0.011	-0.011	20.507	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	168	HOH	0	-0.057	-0.043	13.751	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	169	HOH	0	-0.004	-0.001	16.318	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	170	HOH	0	-0.007	-0.004	12.006	0.012	0.012	0.000	0.000	0.000	0.000
172	A	171	HOH	0	-0.005	-0.014	20.066	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	172	HOH	0	0.012	-0.001	17.906	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	173	HOH	0	-0.027	-0.024	24.451	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	174	HOH	0	-0.034	-0.023	13.074	0.003	0.003	0.000	0.000	0.000	0.000
176	A	175	HOH	0	-0.045	-0.052	31.967	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	HOH	0	-0.076	-0.052	16.034	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	177	HOH	0	-0.032	-0.023	35.566	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	HOH	0	-0.013	-0.010	26.408	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	HOH	0	-0.028	-0.028	8.681	0.059	0.059	0.000	0.000	0.000	0.000
181	A	181	HOH	0	-0.043	-0.031	18.595	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	HOH	0	-0.026	-0.021	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	HOH	0	-0.020	-0.016	27.013	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	HOH	0	-0.043	-0.022	17.871	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	HOH	0	-0.057	-0.039	39.945	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	HOH	0	0.041	0.027	6.862	-0.280	-0.280	0.000	0.000	0.000	0.000
187	A	187	HOH	0	0.000	0.003	20.169	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	HOH	0	-0.032	-0.021	15.354	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	HOH	0	-0.025	-0.021	13.794	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	HOH	0	-0.033	-0.016	30.069	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	HOH	0	-0.059	-0.047	20.916	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	HOH	0	0.017	0.012	35.590	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	HOH	0	-0.041	-0.029	28.017	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	HOH	0	-0.001	-0.001	30.042	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	HOH	0	-0.030	-0.037	38.106	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	HOH	0	-0.049	-0.032	36.515	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	HOH	0	-0.037	-0.021	32.075	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	HOH	0	-0.044	-0.033	30.312	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	HOH	0	-0.032	-0.025	31.614	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	HOH	0	-0.020	-0.004	33.906	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	HOH	0	-0.002	-0.006	9.688	0.067	0.067	0.000	0.000	0.000	0.000
202	A	203	HOH	0	0.030	0.024	14.275	0.022	0.022	0.000	0.000	0.000	0.000
203	A	204	HOH	0	-0.012	-0.006	30.750	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	HOH	0	-0.042	-0.030	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	HOH	0	-0.011	-0.008	36.673	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	HOH	0	-0.003	0.003	23.014	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	HOH	0	0.018	0.007	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	HOH	0	-0.012	-0.004	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	HOH	0	-0.050	-0.037	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	HOH	0	0.003	-0.006	19.039	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	HOH	0	-0.035	-0.042	18.705	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	HOH	0	0.023	0.024	5.222	0.198	0.198	0.000	0.000	0.000	0.000
213	A	217	HOH	0	0.004	0.001	11.374	0.041	0.041	0.000	0.000	0.000	0.000
214	A	219	HOH	0	0.035	0.011	22.286	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	HOH	0	-0.032	-0.029	37.845	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	HOH	0	0.032	0.019	28.600	0.001	0.001	0.000	0.000	0.000	0.000
217	A	223	HOH	0	-0.026	-0.018	24.049	0.003	0.003	0.000	0.000	0.000	0.000
218	A	224	HOH	0	0.051	0.025	27.735	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	225	HOH	0	-0.045	-0.026	36.447	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	HOH	0	-0.023	-0.026	19.493	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	227	HOH	0	-0.002	0.007	38.169	0.001	0.001	0.000	0.000	0.000	0.000
222	A	228	HOH	0	0.030	0.023	17.681	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	229	HOH	0	-0.034	-0.025	9.899	0.041	0.041	0.000	0.000	0.000	0.000
224	A	230	HOH	0	-0.008	-0.010	32.232	0.000	0.000	0.000	0.000	0.000	0.000
225	A	231	HOH	0	-0.058	-0.043	32.221	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	HOH	0	-0.039	-0.032	34.287	0.001	0.001	0.000	0.000	0.000	0.000
227	A	233	HOH	0	-0.048	-0.031	10.912	0.024	0.024	0.000	0.000	0.000	0.000
228	A	234	HOH	0	-0.038	-0.047	2.847	-1.079	-0.589	0.542	-0.572	-0.460	-0.006
229	A	235	HOH	0	-0.077	-0.054	38.498	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	HOH	0	-0.029	-0.030	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	237	HOH	0	-0.036	-0.023	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	HOH	0	0.025	0.024	42.030	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	HOH	0	-0.038	-0.022	36.926	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	HOH	0	-0.046	-0.037	34.650	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	HOH	0	-0.017	-0.003	18.862	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	244	HOH	0	-0.055	-0.041	30.573	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	HOH	0	-0.016	0.000	25.278	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	HOH	0	-0.042	-0.028	29.529	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	HOH	0	-0.046	-0.028	33.350	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	HOH	0	-0.053	-0.063	26.920	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	HOH	0	-0.038	-0.029	30.074	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	250	HOH	0	0.033	0.019	34.985	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	HOH	0	0.036	0.025	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	252	HOH	0	-0.008	-0.063	35.583	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	HOH	0	-0.004	-0.023	23.449	0.004	0.004	0.000	0.000	0.000	0.000
246	A	254	HOH	0	0.019	0.014	16.242	0.011	0.011	0.000	0.000	0.000	0.000
247	A	255	HOH	0	0.035	0.024	25.769	0.002	0.002	0.000	0.000	0.000	0.000
248	A	256	HOH	0	-0.033	-0.026	35.357	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	HOH	0	-0.049	-0.042	17.607	0.008	0.008	0.000	0.000	0.000	0.000
250	A	258	HOH	0	-0.033	-0.018	16.427	0.008	0.008	0.000	0.000	0.000	0.000
251	A	260	HOH	0	-0.021	-0.024	24.962	0.000	0.000	0.000	0.000	0.000	0.000
252	A	261	HOH	0	-0.023	-0.021	15.996	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	262	HOH	0	-0.013	-0.022	26.221	0.003	0.003	0.000	0.000	0.000	0.000
254	A	263	HOH	0	-0.043	-0.040	23.564	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	HOH	0	-0.043	-0.026	41.294	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	HOH	0	-0.030	-0.034	29.372	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	HOH	0	0.001	0.010	33.404	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	268	HOH	0	0.027	0.025	20.659	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	269	HOH	0	-0.035	-0.026	14.463	0.015	0.015	0.000	0.000	0.000	0.000
260	A	270	HOH	0	-0.002	0.002	25.387	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	271	HOH	0	-0.050	-0.050	26.242	0.002	0.002	0.000	0.000	0.000	0.000
262	A	272	HOH	0	0.000	0.015	25.012	0.000	0.000	0.000	0.000	0.000	0.000
263	A	273	HOH	0	-0.032	-0.012	5.181	-0.107	-0.100	-0.001	-0.001	-0.005	0.000
264	A	274	HOH	0	0.002	0.007	34.542	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	275	HOH	0	-0.009	0.005	16.016	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	276	HOH	0	-0.056	-0.031	23.810	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	HOH	0	0.014	0.027	27.469	0.002	0.002	0.000	0.000	0.000	0.000
268	A	279	HOH	0	-0.035	-0.018	16.316	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	HOH	0	-0.020	-0.012	28.221	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	HOH	0	-0.064	-0.073	38.949	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	HOH	0	-0.010	-0.012	20.571	0.005	0.005	0.000	0.000	0.000	0.000
272	A	283	HOH	0	-0.031	-0.042	12.450	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	284	HOH	0	-0.035	-0.027	15.784	0.001	0.001	0.000	0.000	0.000	0.000
274	A	287	HOH	0	-0.017	-0.024	18.213	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	292	HOH	0	0.000	0.011	13.256	0.000	0.000	0.000	0.000	0.000	0.000
276	A	299	HOH	0	0.023	0.004	30.682	0.002	0.002	0.000	0.000	0.000	0.000
277	A	305	HOH	0	-0.011	0.006	21.197	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	318	HOH	0	-0.009	-0.024	23.279	0.005	0.005	0.000	0.000	0.000	0.000
279	A	320	HOH	0	0.014	0.004	26.067	0.002	0.002	0.000	0.000	0.000	0.000
280	A	331	HOH	0	-0.065	-0.059	24.318	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	333	HOH	0	0.016	0.009	21.431	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	337	HOH	0	-0.023	-0.015	29.175	0.000	0.000	0.000	0.000	0.000	0.000
283	A	341	HOH	0	0.000	0.010	28.488	0.003	0.003	0.000	0.000	0.000	0.000
284	A	342	HOH	0	-0.058	-0.044	32.280	0.001	0.001	0.000	0.000	0.000	0.000
285	A	351	HOH	0	-0.046	-0.043	34.498	0.001	0.001	0.000	0.000	0.000	0.000
286	A	353	HOH	0	-0.047	-0.028	39.174	0.000	0.000	0.000	0.000	0.000	0.000
287	A	354	HOH	0	-0.020	-0.016	24.948	0.001	0.001	0.000	0.000	0.000	0.000
288	B	172	HOH	0	-0.036	-0.023	34.354	0.001	0.001	0.000	0.000	0.000	0.000
289	B	187	HOH	0	0.037	0.019	28.516	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:0:ACE)