FMO DATABASE

FMODB ID: PG521

Calculation Name: 3HNX-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HNX

Chain ID: A

ChEMBL ID:

UniProt ID: Q7S6U4

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	223
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1118001.031922
FMO2-HF: Nuclear repulsion	1065974.791026
FMO2-HF: Total energy	-52026.240896
FMO2-MP2: Total energy	-52174.545362

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.
-0.31	0.637	-0.011	-0.432	-0.504	-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 : -0.019 / q_NPA : -0.022

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	1	MET	0	-0.022	0.015	3.856	0.838	1.785	-0.011	-0.432	-0.504	-0.001
4	A	2	SER	0	0.086	0.083	6.698	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	3	TYR	0	0.040	0.015	10.229	0.132	0.132	0.000	0.000	0.000	0.000
6	A	4	ALA	0	-0.029	-0.002	12.363	0.082	0.082	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.826	-0.905	10.437	-0.263	-0.263	0.000	0.000	0.000	0.000
8	A	6	SER	0	-0.102	-0.061	11.397	0.075	0.075	0.000	0.000	0.000	0.000
9	A	7	SER	0	-0.004	-0.011	13.968	0.014	0.014	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.813	0.900	16.820	0.072	0.072	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.080	-0.065	20.397	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.011	0.028	20.021	0.002	0.002	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.009	0.005	22.145	0.010	0.010	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.030	0.020	23.304	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	13	THR	0	0.001	-0.010	26.027	0.016	0.016	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.061	-0.043	28.039	0.001	0.001	0.000	0.000	0.000	0.000
17	A	15	GLY	0	0.026	0.007	30.606	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.012	0.013	28.170	0.001	0.001	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.911	0.968	26.830	0.096	0.096	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.008	0.007	24.105	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.003	0.010	17.949	0.010	0.010	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.880	0.911	21.864	0.100	0.100	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.017	0.003	18.775	0.002	0.002	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.788	-0.860	20.743	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	23	CYS	0	0.005	-0.003	15.503	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.892	0.928	14.900	0.050	0.050	0.000	0.000	0.000	0.000
27	A	25	ASN	0	0.063	0.034	14.744	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.020	0.001	13.512	0.018	0.018	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.877	-0.928	15.049	0.046	0.046	0.000	0.000	0.000	0.000
30	A	28	GLY	0	-0.054	-0.012	17.391	0.008	0.008	0.000	0.000	0.000	0.000
31	A	29	ASN	0	-0.047	-0.021	18.612	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	30	TRP	0	-0.031	-0.021	18.377	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.010	0.014	19.065	0.010	0.010	0.000	0.000	0.000	0.000
34	A	32	THR	0	-0.021	-0.004	20.138	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.038	0.048	18.600	0.000	0.000	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.773	-0.860	20.669	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.028	-0.009	16.472	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.770	-0.869	20.538	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.015	0.007	19.932	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.716	-0.814	22.250	-0.156	-0.156	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.065	-0.018	21.356	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.038	-0.013	16.850	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	41	ILE	0	0.010	0.020	19.286	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.002	0.012	21.601	0.020	0.020	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.018	-0.039	24.519	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	44	ASN	0	-0.017	-0.005	24.905	0.019	0.019	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.769	-0.887	27.507	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.051	0.040	30.137	0.004	0.004	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.007	0.021	25.003	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	48	PHE	0	0.009	0.008	21.942	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	GLN	0	0.026	0.020	21.285	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	TRP	0	-0.008	-0.008	16.185	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.009	0.009	18.309	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	GLY	0	-0.010	0.009	18.854	0.024	0.024	0.000	0.000	0.000	0.000
55	A	53	GLN	0	-0.030	-0.026	22.081	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	54	ASN	0	0.046	0.007	24.787	0.003	0.003	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.011	0.014	24.303	0.012	0.012	0.000	0.000	0.000	0.000
58	A	56	THR	0	-0.039	-0.043	27.400	0.014	0.014	0.000	0.000	0.000	0.000
59	A	57	GLU	-1	-0.895	-0.924	29.576	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.076	-0.048	31.144	0.007	0.007	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.005	0.012	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.897	-0.948	31.837	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.890	-0.954	32.433	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	62	ILE	0	0.031	0.015	27.424	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.878	0.946	28.454	0.100	0.100	0.000	0.000	0.000	0.000
66	A	64	PHE	0	0.023	0.010	20.586	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	65	HIS	0	0.039	0.038	24.327	0.006	0.006	0.000	0.000	0.000	0.000
68	A	66	PRO	0	0.002	0.014	21.468	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.853	0.915	20.301	0.084	0.084	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.685	-0.787	22.005	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.059	0.030	22.074	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.001	-0.004	23.515	0.001	0.001	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.028	0.018	18.008	0.007	0.007	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.800	-0.855	18.404	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	73	GLN	0	0.004	0.004	14.716	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	74	PRO	0	-0.050	0.000	16.172	0.024	0.024	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.013	0.015	19.016	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.016	0.001	21.513	0.020	0.020	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.818	0.865	23.491	0.122	0.122	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.011	0.001	26.613	0.002	0.002	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.890	0.969	29.232	0.078	0.078	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.034	-0.006	26.504	0.000	0.000	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.901	0.949	31.224	0.088	0.088	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.705	-0.838	32.692	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	83	CYS	0	-0.090	-0.070	33.923	0.002	0.002	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.028	0.004	35.881	0.005	0.005	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.044	-0.010	37.667	0.004	0.004	0.000	0.000	0.000	0.000
88	A	86	GLU	-1	-0.874	-0.880	37.071	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	87	PHE	0	-0.029	-0.035	34.903	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	88	HIS	0	0.017	0.021	31.513	0.003	0.003	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.884	-0.929	31.103	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.828	0.895	26.227	0.115	0.115	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.845	-0.916	22.954	-0.165	-0.165	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.039	0.023	18.607	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	93	ASN	0	0.035	0.019	15.912	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.026	-0.004	16.272	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	95	ASN	0	0.003	0.013	12.256	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	96	ARG	1	0.976	0.996	10.738	0.378	0.378	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.005	0.020	10.800	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	98	GLN	0	-0.018	-0.005	6.434	-0.207	-0.207	0.000	0.000	0.000	0.000
101	A	99	ASN	0	-0.024	-0.034	10.027	0.147	0.147	0.000	0.000	0.000	0.000
102	A	100	VAL	0	-0.039	-0.026	8.772	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	101	ASN	0	0.007	-0.022	11.056	0.055	0.055	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.023	0.009	13.559	0.023	0.023	0.000	0.000	0.000	0.000
105	A	103	ARG	1	0.845	0.908	14.484	0.249	0.249	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.011	0.003	13.822	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	105	VAL	0	-0.058	-0.022	11.021	0.051	0.051	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.001	-0.015	12.469	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	107	GLN	-1	-0.872	-0.926	8.612	-0.931	-0.931	0.000	0.000	0.000	0.000
110	A	108	HOH	0	0.023	0.018	22.922	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	109	HOH	0	-0.040	-0.017	39.723	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	HOH	0	0.016	0.012	30.266	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	HOH	0	-0.038	-0.024	19.703	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	HOH	0	-0.020	-0.007	33.149	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	HOH	0	0.018	0.019	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	HOH	0	-0.056	-0.036	21.842	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	HOH	0	-0.079	-0.073	18.957	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	HOH	0	0.030	0.019	26.477	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	HOH	0	-0.008	-0.006	40.688	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	HOH	0	0.009	0.016	19.379	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	HOH	0	-0.028	-0.038	29.891	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	131	HOH	0	-0.015	-0.023	33.941	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	HOH	0	-0.032	-0.024	8.977	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	135	HOH	0	0.006	-0.006	30.279	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	139	HOH	0	0.004	-0.003	32.226	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	143	HOH	0	0.007	0.009	27.389	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	HOH	0	0.040	0.026	35.604	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	HOH	0	-0.031	-0.018	22.994	0.005	0.005	0.000	0.000	0.000	0.000
129	A	152	HOH	0	0.022	0.022	16.138	0.002	0.002	0.000	0.000	0.000	0.000
130	A	157	HOH	0	-0.071	-0.054	36.974	0.001	0.001	0.000	0.000	0.000	0.000
131	A	158	HOH	0	0.009	0.001	22.146	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	159	HOH	0	-0.043	-0.031	25.127	0.004	0.004	0.000	0.000	0.000	0.000
133	A	160	HOH	0	-0.010	0.001	29.718	0.004	0.004	0.000	0.000	0.000	0.000
134	A	161	HOH	0	-0.007	-0.018	18.622	0.010	0.010	0.000	0.000	0.000	0.000
135	A	162	HOH	0	0.041	0.025	21.323	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	163	HOH	0	0.015	0.035	17.500	0.001	0.001	0.000	0.000	0.000	0.000
137	A	165	HOH	0	0.024	0.009	24.400	0.006	0.006	0.000	0.000	0.000	0.000
138	A	166	HOH	0	-0.029	-0.020	32.775	0.000	0.000	0.000	0.000	0.000	0.000
139	A	167	HOH	0	0.025	0.014	27.659	0.001	0.001	0.000	0.000	0.000	0.000
140	A	168	HOH	0	-0.038	-0.033	30.967	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	169	HOH	0	-0.016	-0.015	19.235	0.013	0.013	0.000	0.000	0.000	0.000
142	A	170	HOH	0	-0.031	-0.018	31.548	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	171	HOH	0	-0.039	-0.024	26.855	0.003	0.003	0.000	0.000	0.000	0.000
144	A	172	HOH	0	-0.032	-0.023	26.133	0.001	0.001	0.000	0.000	0.000	0.000
145	A	173	HOH	0	0.005	-0.008	14.076	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	174	HOH	0	-0.048	-0.036	20.678	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	175	HOH	0	-0.015	-0.015	15.571	0.008	0.008	0.000	0.000	0.000	0.000
148	A	176	HOH	0	-0.041	-0.040	17.987	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	177	HOH	0	-0.016	-0.020	24.318	0.001	0.001	0.000	0.000	0.000	0.000
150	A	178	HOH	0	-0.027	-0.024	31.438	0.003	0.003	0.000	0.000	0.000	0.000
151	A	179	HOH	0	0.002	-0.039	7.814	0.119	0.119	0.000	0.000	0.000	0.000
152	A	180	HOH	0	0.038	0.032	12.631	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	181	HOH	0	0.036	0.028	28.414	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	182	HOH	0	0.015	0.011	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	183	HOH	0	0.025	0.022	33.948	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	184	HOH	0	-0.051	-0.035	27.004	0.004	0.004	0.000	0.000	0.000	0.000
157	A	185	HOH	0	-0.044	-0.028	33.727	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	186	HOH	0	-0.038	-0.035	19.881	0.005	0.005	0.000	0.000	0.000	0.000
159	A	187	HOH	0	0.003	0.016	9.377	0.070	0.070	0.000	0.000	0.000	0.000
160	A	188	HOH	0	0.010	0.010	18.135	0.011	0.011	0.000	0.000	0.000	0.000
161	A	189	HOH	0	-0.055	-0.041	39.356	0.001	0.001	0.000	0.000	0.000	0.000
162	A	190	HOH	0	-0.025	-0.024	17.802	0.009	0.009	0.000	0.000	0.000	0.000
163	A	191	HOH	0	-0.064	-0.046	20.753	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	HOH	0	0.028	0.014	20.042	0.006	0.006	0.000	0.000	0.000	0.000
165	A	193	HOH	0	-0.029	-0.029	34.795	0.002	0.002	0.000	0.000	0.000	0.000
166	A	194	HOH	0	-0.037	-0.025	20.980	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	196	HOH	0	-0.053	-0.049	24.786	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	HOH	0	-0.059	-0.045	26.000	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	198	HOH	0	-0.060	-0.049	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	199	HOH	0	-0.029	-0.030	27.264	0.004	0.004	0.000	0.000	0.000	0.000
171	A	200	HOH	0	-0.067	-0.048	30.953	0.000	0.000	0.000	0.000	0.000	0.000
172	A	201	HOH	0	0.003	-0.008	21.508	0.004	0.004	0.000	0.000	0.000	0.000
173	A	202	HOH	0	0.021	0.011	25.649	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	203	HOH	0	0.032	0.025	32.061	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	204	HOH	0	-0.021	-0.010	24.125	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	205	HOH	0	-0.046	-0.034	28.487	0.002	0.002	0.000	0.000	0.000	0.000
177	A	206	HOH	0	-0.023	-0.020	19.778	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	208	HOH	0	-0.043	-0.034	29.684	0.002	0.002	0.000	0.000	0.000	0.000
179	A	209	HOH	0	0.023	0.013	31.809	0.000	0.000	0.000	0.000	0.000	0.000
180	A	210	HOH	0	-0.015	-0.029	25.916	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	211	HOH	0	-0.078	-0.056	36.968	0.001	0.001	0.000	0.000	0.000	0.000
182	A	212	HOH	0	0.015	0.037	32.525	0.000	0.000	0.000	0.000	0.000	0.000
183	A	213	HOH	0	-0.010	-0.005	17.413	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	214	HOH	0	-0.017	-0.015	27.573	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	215	HOH	0	-0.015	-0.005	10.094	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	216	HOH	0	0.039	0.040	32.560	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	217	HOH	0	-0.001	0.003	24.638	0.000	0.000	0.000	0.000	0.000	0.000
188	A	218	HOH	0	0.034	0.021	35.906	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	219	HOH	0	0.035	0.025	26.186	0.000	0.000	0.000	0.000	0.000	0.000
190	A	220	HOH	0	0.018	0.020	36.098	0.000	0.000	0.000	0.000	0.000	0.000
191	A	221	HOH	0	-0.014	-0.022	13.430	0.014	0.014	0.000	0.000	0.000	0.000
192	A	222	HOH	0	-0.004	0.006	26.543	0.002	0.002	0.000	0.000	0.000	0.000
193	A	224	HOH	0	0.037	0.023	23.929	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	225	HOH	0	0.028	0.031	13.726	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	226	HOH	0	0.010	0.015	25.472	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	227	HOH	0	0.029	0.014	32.119	0.000	0.000	0.000	0.000	0.000	0.000
197	A	228	HOH	0	-0.055	-0.037	34.540	0.001	0.001	0.000	0.000	0.000	0.000
198	A	229	HOH	0	0.029	0.012	19.310	0.004	0.004	0.000	0.000	0.000	0.000
199	A	230	HOH	0	-0.003	0.001	22.965	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	231	HOH	0	-0.005	-0.011	21.359	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	232	HOH	0	-0.036	-0.026	25.747	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	HOH	0	0.026	0.022	30.562	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	234	HOH	0	-0.042	-0.030	27.335	0.005	0.005	0.000	0.000	0.000	0.000
204	A	235	HOH	0	0.050	0.036	15.405	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	236	HOH	0	0.022	0.017	17.969	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	238	HOH	0	-0.020	-0.026	23.638	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	HOH	0	-0.045	-0.051	20.243	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	241	HOH	0	0.039	0.031	12.813	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	242	HOH	0	-0.034	-0.016	16.404	0.011	0.011	0.000	0.000	0.000	0.000
210	A	243	HOH	0	-0.028	-0.017	22.058	0.001	0.001	0.000	0.000	0.000	0.000
211	A	244	HOH	0	-0.011	-0.007	21.910	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	245	HOH	0	-0.056	-0.035	30.788	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	HOH	0	-0.028	-0.037	16.336	0.017	0.017	0.000	0.000	0.000	0.000
214	A	248	HOH	0	-0.024	-0.021	11.883	0.020	0.020	0.000	0.000	0.000	0.000
215	A	249	HOH	0	-0.025	-0.021	16.902	0.001	0.001	0.000	0.000	0.000	0.000
216	A	251	HOH	0	-0.011	-0.011	27.770	0.003	0.003	0.000	0.000	0.000	0.000
217	A	252	HOH	0	0.014	0.012	23.694	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	253	HOH	0	0.006	0.014	13.410	0.001	0.001	0.000	0.000	0.000	0.000
219	A	254	HOH	0	0.026	0.018	9.572	0.011	0.011	0.000	0.000	0.000	0.000
220	A	258	HOH	0	-0.033	-0.024	28.902	0.000	0.000	0.000	0.000	0.000	0.000
221	A	259	HOH	0	-0.041	-0.025	26.097	0.003	0.003	0.000	0.000	0.000	0.000
222	A	260	HOH	0	-0.045	-0.061	33.271	0.001	0.001	0.000	0.000	0.000	0.000
223	A	261	HOH	0	-0.005	0.013	28.231	0.003	0.003	0.000	0.000	0.000	0.000

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