FMO DATABASE

FMODB ID: P3JZL

Calculation Name: 1IJY-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IJY

Chain ID: A

ChEMBL ID:

UniProt ID: Q61091

Base Structure: X-ray

Registration Date: 2018-06-01

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	226
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1391919.55209
FMO2-HF: Nuclear repulsion	1330656.972589
FMO2-HF: Total energy	-61262.579501
FMO2-MP2: Total energy	-61427.299854

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.
1.741	2.607	-0.011	-0.398	-0.457	-0.001

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 : -0.031 / q_NPA : -0.028

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	6	LEU	0	-0.013	0.012	3.846	1.014	1.880	-0.011	-0.398	-0.457	-0.001
4	A	7	ALA	0	0.015	0.013	5.571	0.406	0.406	0.000	0.000	0.000	0.000
5	A	69	CYS	0	-0.035	0.014	6.739	-0.224	-0.224	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.043	0.056	10.121	0.110	0.110	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.871	-0.934	13.156	0.057	0.057	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.039	0.000	16.796	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.027	-0.033	18.993	0.006	0.006	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.057	0.031	20.716	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.029	-0.015	23.202	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.002	0.010	26.692	0.002	0.002	0.000	0.000	0.000	0.000
13	A	62	CYS	0	-0.028	-0.017	22.505	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.922	0.979	23.357	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.007	0.002	23.938	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.062	-0.029	21.465	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.002	-0.002	23.844	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.049	-0.017	17.729	0.000	0.000	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.782	-0.874	18.791	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	TYR	0	-0.018	0.006	13.475	0.017	0.017	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.001	-0.025	14.349	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.050	-0.045	9.743	0.028	0.028	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.097	-0.004	10.757	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.110	0.046	10.076	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.010	-0.014	12.827	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	29	GLN	0	0.014	0.015	15.454	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.092	-0.055	17.623	0.009	0.009	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.046	-0.001	16.551	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.015	0.008	17.607	0.010	0.010	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.710	-0.850	14.660	-0.228	-0.228	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.059	-0.006	14.743	0.020	0.020	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.073	0.005	16.234	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.879	-0.933	18.833	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.860	-0.914	19.619	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.046	0.019	19.501	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.024	-0.027	21.574	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.031	-0.012	24.203	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.791	-0.877	24.774	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.009	0.008	24.197	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.067	0.005	26.712	0.005	0.005	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.008	0.030	29.184	0.005	0.005	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.023	-0.021	29.088	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	TRP	0	-0.036	-0.017	29.497	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.001	-0.007	32.837	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.043	0.012	34.585	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.030	-0.003	30.787	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.846	-0.917	34.156	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.041	-0.016	36.978	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.060	-0.006	37.005	0.000	0.000	0.000	0.000	0.000	0.000
50	A	91	CYS	0	0.000	0.017	35.651	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	SER	0	0.019	-0.021	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.043	0.028	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.689	-0.834	30.200	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.038	-0.011	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.927	0.945	27.453	0.023	0.023	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.044	0.011	22.775	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.031	0.005	24.541	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.000	-0.002	24.563	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.021	0.002	20.320	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.001	0.008	19.571	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.036	-0.048	19.434	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	66	THR	0	-0.012	0.000	17.727	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.032	0.022	14.717	0.021	0.021	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.049	0.035	15.214	0.005	0.005	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.055	-0.026	11.298	0.061	0.061	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.825	-0.934	8.625	0.352	0.352	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.927	-0.956	9.083	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.014	-0.012	10.995	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.855	0.954	5.089	0.186	0.186	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.887	0.936	8.242	0.113	0.113	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.033	0.036	10.928	0.105	0.105	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.010	0.011	13.494	0.023	0.023	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.017	0.030	16.562	0.025	0.025	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.009	0.018	19.423	0.012	0.012	0.000	0.000	0.000	0.000
75	A	121	CYS	0	0.007	0.003	19.497	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.861	0.934	25.237	0.104	0.104	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.044	-0.058	28.026	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.022	0.025	26.310	0.007	0.007	0.000	0.000	0.000	0.000
79	A	108	CYS	0	0.010	0.022	27.875	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.803	-0.904	29.659	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.865	0.932	29.972	0.069	0.069	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.023	0.020	31.174	0.005	0.005	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.916	0.960	33.168	0.076	0.076	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.012	-0.005	34.807	0.004	0.004	0.000	0.000	0.000	0.000
85	A	90	GLY	0	0.004	0.017	36.844	0.004	0.004	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.001	0.013	36.957	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	PRO	0	-0.025	-0.016	38.349	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.053	0.039	40.456	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.015	-0.008	34.766	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.913	0.962	40.043	0.048	0.048	0.000	0.000	0.000	0.000
91	A	97	GLN	0	-0.063	-0.019	42.271	0.002	0.002	0.000	0.000	0.000	0.000
92	A	98	TYR	0	0.001	0.021	42.546	0.002	0.002	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.005	0.011	43.054	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.028	-0.005	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.086	0.045	37.275	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	TRP	0	-0.019	-0.008	31.114	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.094	0.041	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.748	-0.861	30.739	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.836	0.928	24.406	0.112	0.112	0.000	0.000	0.000	0.000
100	A	106	MET	0	0.004	0.045	26.183	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.825	0.927	28.423	0.091	0.091	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.761	-0.795	28.661	-0.111	-0.111	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.906	0.952	25.169	0.130	0.130	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.027	0.016	23.034	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.055	0.051	21.471	0.012	0.012	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.729	-0.845	24.703	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	114	GLN	0	0.065	0.030	25.908	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	115	GLY	0	-0.010	-0.001	26.815	0.002	0.002	0.000	0.000	0.000	0.000
109	A	116	ASN	0	0.000	0.010	24.489	0.007	0.007	0.000	0.000	0.000	0.000
110	A	117	PRO	0	-0.002	-0.006	23.307	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.830	-0.883	20.742	-0.163	-0.163	0.000	0.000	0.000	0.000
112	A	119	THR	0	-0.084	-0.030	19.680	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.001	0.021	17.954	0.021	0.021	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.005	0.013	18.973	0.023	0.023	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.784	-0.905	22.653	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	124	TYR	0	-0.005	0.014	25.701	0.009	0.009	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.868	-0.930	27.436	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.830	0.928	30.908	0.035	0.035	0.000	0.000	0.000	0.000
119	A	127	NME	0	-0.003	0.008	32.442	0.004	0.004	0.000	0.000	0.000	0.000
120	A	129	HOH	0	-0.023	-0.015	17.916	0.001	0.001	0.000	0.000	0.000	0.000
121	A	130	HOH	0	0.051	0.051	23.288	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	HOH	0	0.025	0.010	34.997	0.001	0.001	0.000	0.000	0.000	0.000
123	A	132	HOH	0	-0.002	-0.004	14.567	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	133	HOH	0	0.024	0.011	23.554	0.005	0.005	0.000	0.000	0.000	0.000
125	A	134	HOH	0	0.028	0.008	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	135	HOH	0	0.019	-0.004	13.245	0.007	0.007	0.000	0.000	0.000	0.000
127	A	136	HOH	0	-0.022	0.002	38.711	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	137	HOH	0	0.003	-0.005	34.745	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	HOH	0	0.010	0.011	29.729	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	HOH	0	-0.024	-0.024	15.313	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	141	HOH	0	-0.065	-0.047	35.685	0.002	0.002	0.000	0.000	0.000	0.000
132	A	142	HOH	0	-0.019	-0.017	17.414	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	143	HOH	0	-0.002	0.003	36.269	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	HOH	0	0.013	-0.005	17.028	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	145	HOH	0	-0.024	-0.024	27.891	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	HOH	0	-0.055	-0.040	7.622	0.081	0.081	0.000	0.000	0.000	0.000
137	A	148	HOH	0	0.002	-0.021	9.079	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	149	HOH	0	-0.013	-0.031	17.934	0.009	0.009	0.000	0.000	0.000	0.000
139	A	150	HOH	0	-0.009	-0.007	29.419	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	HOH	0	-0.002	-0.006	34.553	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	HOH	0	0.013	0.007	19.225	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	153	HOH	0	-0.028	-0.023	16.771	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	HOH	0	-0.024	-0.018	32.140	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	HOH	0	-0.050	-0.032	21.616	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	HOH	0	0.003	0.014	7.010	0.074	0.074	0.000	0.000	0.000	0.000
146	A	158	HOH	0	-0.013	0.016	16.117	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	159	HOH	0	-0.004	-0.016	40.900	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	HOH	0	-0.055	-0.040	34.491	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	HOH	0	0.061	0.044	18.143	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	162	HOH	0	-0.030	-0.018	24.441	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	HOH	0	-0.015	-0.021	23.835	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	HOH	0	-0.042	-0.023	33.234	0.001	0.001	0.000	0.000	0.000	0.000
153	A	165	HOH	0	-0.047	-0.030	41.085	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	HOH	0	-0.043	-0.048	28.963	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	HOH	0	-0.015	-0.029	27.459	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	HOH	0	-0.078	-0.062	31.621	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	HOH	0	-0.024	-0.024	48.622	0.001	0.001	0.000	0.000	0.000	0.000
158	A	170	HOH	0	-0.011	-0.012	25.960	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	HOH	0	-0.026	-0.020	26.861	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	HOH	0	-0.043	-0.027	34.439	0.002	0.002	0.000	0.000	0.000	0.000
161	A	173	HOH	0	-0.033	-0.023	40.479	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	HOH	0	-0.007	-0.014	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	175	HOH	0	0.002	0.003	18.547	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	176	HOH	0	-0.018	-0.024	29.039	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	HOH	0	-0.009	-0.017	25.791	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	178	HOH	0	0.007	-0.015	10.099	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	HOH	0	-0.050	-0.029	26.977	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	HOH	0	-0.034	-0.036	24.993	0.004	0.004	0.000	0.000	0.000	0.000
169	A	181	HOH	0	-0.023	-0.019	35.061	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	182	HOH	0	-0.006	-0.010	23.562	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	183	HOH	0	-0.024	-0.030	35.702	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	HOH	0	-0.013	-0.006	12.446	0.006	0.006	0.000	0.000	0.000	0.000
173	A	185	HOH	0	-0.029	-0.016	32.841	0.001	0.001	0.000	0.000	0.000	0.000
174	A	186	HOH	0	-0.060	-0.047	25.153	0.002	0.002	0.000	0.000	0.000	0.000
175	A	187	HOH	0	-0.051	-0.033	9.238	0.031	0.031	0.000	0.000	0.000	0.000
176	A	188	HOH	0	0.030	0.025	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	HOH	0	-0.030	-0.019	9.971	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	190	HOH	0	-0.032	-0.033	28.291	0.002	0.002	0.000	0.000	0.000	0.000
179	A	191	HOH	0	-0.011	-0.019	21.443	0.005	0.005	0.000	0.000	0.000	0.000
180	A	192	HOH	0	-0.021	-0.030	18.718	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	193	HOH	0	-0.016	-0.019	19.099	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	194	HOH	0	0.048	0.030	33.411	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	195	HOH	0	-0.056	-0.035	19.375	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	HOH	0	-0.014	-0.011	15.182	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	197	HOH	0	-0.048	-0.038	31.920	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	198	HOH	0	-0.028	-0.020	44.681	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	HOH	0	-0.057	-0.050	17.591	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	200	HOH	0	-0.007	0.003	34.503	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	HOH	0	-0.058	-0.033	38.229	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	HOH	0	0.023	0.005	27.681	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	205	HOH	0	-0.012	-0.025	19.993	0.003	0.003	0.000	0.000	0.000	0.000
192	A	207	HOH	0	-0.049	-0.052	15.355	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	208	HOH	0	0.030	0.026	15.664	0.021	0.021	0.000	0.000	0.000	0.000
194	A	209	HOH	0	0.046	0.036	37.442	0.001	0.001	0.000	0.000	0.000	0.000
195	A	210	HOH	0	-0.049	-0.028	34.236	0.001	0.001	0.000	0.000	0.000	0.000
196	A	211	HOH	0	0.009	0.002	37.026	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	212	HOH	0	0.036	0.021	14.427	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	215	HOH	0	-0.021	-0.027	34.861	0.001	0.001	0.000	0.000	0.000	0.000
199	A	216	HOH	0	-0.001	0.008	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	217	HOH	0	0.015	0.007	28.163	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	218	HOH	0	0.017	0.006	28.232	0.000	0.000	0.000	0.000	0.000	0.000
202	A	219	HOH	0	0.039	0.019	14.736	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	223	HOH	0	-0.014	-0.012	5.997	0.217	0.217	0.000	0.000	0.000	0.000
204	A	228	HOH	0	-0.004	-0.012	21.543	0.003	0.003	0.000	0.000	0.000	0.000
205	A	230	HOH	0	-0.028	-0.015	20.877	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	232	HOH	0	-0.001	0.002	24.594	0.002	0.002	0.000	0.000	0.000	0.000
207	A	234	HOH	0	-0.026	-0.034	20.339	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	236	HOH	0	-0.033	-0.029	7.030	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	237	HOH	0	-0.017	-0.017	39.451	0.001	0.001	0.000	0.000	0.000	0.000
210	A	239	HOH	0	0.034	0.025	29.083	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	242	HOH	0	0.044	0.025	14.206	0.009	0.009	0.000	0.000	0.000	0.000
212	A	243	HOH	0	-0.032	-0.026	33.680	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	248	HOH	0	-0.048	-0.032	30.017	0.001	0.001	0.000	0.000	0.000	0.000
214	A	249	HOH	0	-0.022	-0.060	36.446	0.001	0.001	0.000	0.000	0.000	0.000
215	A	252	HOH	0	-0.021	-0.014	21.065	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	254	HOH	0	-0.048	-0.036	23.745	0.005	0.005	0.000	0.000	0.000	0.000
217	A	255	HOH	0	-0.023	-0.028	25.145	0.003	0.003	0.000	0.000	0.000	0.000
218	A	256	HOH	0	-0.035	-0.055	31.074	0.000	0.000	0.000	0.000	0.000	0.000
219	A	258	HOH	0	-0.016	-0.013	33.446	0.001	0.001	0.000	0.000	0.000	0.000
220	A	263	HOH	0	-0.028	-0.016	22.288	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	267	HOH	0	-0.004	0.007	39.910	0.000	0.000	0.000	0.000	0.000	0.000
222	A	273	HOH	0	-0.063	-0.045	18.032	0.009	0.009	0.000	0.000	0.000	0.000
223	A	280	HOH	0	-0.053	-0.032	20.584	0.001	0.001	0.000	0.000	0.000	0.000
224	A	281	HOH	0	-0.004	-0.008	34.425	0.001	0.001	0.000	0.000	0.000	0.000
225	A	284	HOH	0	-0.038	-0.027	35.232	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	203	HOH	0	0.011	0.003	27.360	-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:4:ACE)