FMO DATABASE

FMODB ID: P9832

Calculation Name: 4ZOT-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZOT

Chain ID: A

ChEMBL ID:

UniProt ID: P83052

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	-2020085.740875
FMO2-HF: Nuclear repulsion	1948851.696101
FMO2-HF: Total energy	-71234.044775
FMO2-MP2: Total energy	-71442.979305

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.
5.789	7.323	3.928	-2.714	-2.749	-0.014

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 : 0.124 / q_NPA : 0.061

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	SER	0	-0.047	-0.014	3.907	0.061	1.216	-0.010	-0.626	-0.520	0.000
4	A	3	VAL	0	0.008	0.005	5.987	0.066	0.066	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.018	0.031	7.546	0.103	0.103	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.012	0.001	9.595	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.678	-0.834	13.161	0.059	0.059	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.003	-0.013	16.244	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.105	-0.029	18.963	0.002	0.002	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.013	0.015	16.662	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.028	-0.006	16.769	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.009	0.006	13.781	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.014	0.030	12.508	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.021	-0.035	13.850	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.029	-0.008	14.540	0.039	0.039	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.071	0.040	15.771	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.014	-0.001	18.608	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.794	-0.862	19.806	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.037	0.017	19.548	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	TYR	0	0.009	0.002	17.679	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.054	-0.032	19.784	0.004	0.004	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.013	0.013	15.114	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.034	-0.022	18.702	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.005	0.020	19.448	0.015	0.015	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.007	-0.009	17.756	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.004	0.002	20.754	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	26	HIS	0	0.022	0.006	20.871	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.026	0.036	25.518	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	28	HIS	0	-0.013	0.006	25.850	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.048	0.001	25.494	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.024	0.013	24.278	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.029	-0.001	19.536	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.004	-0.003	24.129	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.014	0.021	25.907	0.006	0.006	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.016	-0.012	28.392	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.908	0.955	30.193	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.032	0.018	27.598	0.004	0.004	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.025	0.006	31.975	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.072	-0.034	35.659	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.700	-0.809	33.151	0.048	0.048	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.005	0.000	36.358	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.950	-0.988	34.055	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	PRO	0	-0.025	0.001	31.407	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.924	0.941	28.277	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.021	0.029	26.100	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.017	0.008	21.247	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.005	0.008	23.982	0.008	0.008	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.005	-0.001	20.914	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.727	-0.856	24.967	0.057	0.057	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.071	0.029	28.508	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.044	-0.023	30.173	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.087	-0.016	29.199	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.918	0.987	27.847	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.012	-0.004	25.540	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.107	0.050	25.001	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.049	-0.012	24.747	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.002	0.031	22.168	0.009	0.009	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.033	0.014	17.046	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.801	0.909	18.304	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	59	PHE	0	0.030	0.002	12.898	0.014	0.014	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.837	-0.923	14.924	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	61	SER	0	0.035	0.018	11.855	0.013	0.013	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.016	0.006	13.945	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.006	0.011	11.028	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.945	0.974	15.225	0.169	0.169	0.000	0.000	0.000	0.000
66	A	65	ILE	0	-0.019	0.001	12.353	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	66	ASN	0	0.098	0.055	15.992	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.008	0.011	11.290	0.022	0.022	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.041	0.017	9.045	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.916	0.972	6.075	0.753	0.753	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.722	-0.862	2.898	1.244	1.696	0.366	-0.288	-0.529	-0.001
72	A	71	SER	0	-0.024	0.013	3.189	-0.460	0.469	0.163	-0.443	-0.649	-0.002
73	A	72	TYR	0	-0.014	-0.001	3.774	0.169	0.284	0.015	-0.004	-0.125	0.000
74	A	73	PHE	0	0.089	0.058	7.379	0.131	0.131	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.035	-0.008	9.309	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.020	0.006	11.971	0.043	0.043	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.002	0.010	12.891	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.843	0.932	16.615	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.004	0.006	20.300	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.026	0.014	23.220	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.006	-0.013	24.244	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.080	0.021	21.880	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	SER	0	-0.058	-0.023	24.058	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.061	-0.011	26.730	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.825	-0.912	25.936	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	SER	0	0.054	0.041	26.031	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.030	-0.027	24.944	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.015	0.009	19.911	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	TRP	0	0.005	-0.004	16.606	0.007	0.007	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.758	-0.864	19.219	0.066	0.066	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.023	-0.001	17.340	0.007	0.007	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.015	0.002	20.472	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.025	0.010	24.134	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	GLN	0	0.028	0.019	26.217	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.796	-0.866	28.503	0.058	0.058	0.000	0.000	0.000	0.000
96	A	95	PRO	0	-0.026	-0.016	30.596	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.016	-0.003	24.700	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	GLY	0	0.048	0.033	25.263	0.009	0.009	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.011	-0.006	20.117	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.017	0.009	21.749	0.013	0.013	0.000	0.000	0.000	0.000
101	A	100	VAL	0	0.008	0.008	18.434	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.819	0.883	21.318	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.017	-0.001	22.758	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.014	-0.011	23.416	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.799	-0.880	25.494	0.022	0.022	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.009	0.014	25.238	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.868	0.941	19.850	0.017	0.017	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.029	0.032	18.726	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.030	-0.019	17.617	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.022	-0.021	12.499	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.030	0.013	14.336	0.012	0.012	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.036	0.023	13.230	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.018	-0.008	11.403	0.040	0.040	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.834	0.926	4.975	-0.255	-0.255	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.028	0.000	7.065	0.014	0.014	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.785	-0.842	4.930	1.922	1.922	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.878	0.936	5.710	-0.936	-0.936	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.777	-0.885	7.967	0.672	0.672	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.058	0.037	10.961	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.917	-0.973	13.257	0.158	0.158	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.018	-0.013	13.764	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.053	-0.035	8.122	0.021	0.021	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.808	0.919	9.020	-0.835	-0.835	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.034	-0.027	9.811	0.072	0.072	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.017	0.020	8.371	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.040	0.007	10.569	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.021	-0.032	6.364	0.007	0.007	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.007	0.027	12.661	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.909	-0.957	14.561	0.015	0.015	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.913	0.918	11.829	0.070	0.070	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.031	0.012	10.700	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	131	GLN	0	0.007	0.044	11.961	0.008	0.008	0.000	0.000	0.000	0.000
133	A	132	THR	0	0.030	-0.008	9.548	0.035	0.035	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.019	0.006	9.633	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.024	-0.012	11.228	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.723	-0.846	12.037	0.511	0.511	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.022	-0.007	13.727	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.057	0.023	15.798	0.025	0.025	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.037	-0.017	18.672	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.010	0.010	22.325	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	HIS	0	-0.058	-0.030	25.440	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.880	0.924	28.678	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.030	-0.033	31.423	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.888	-0.938	34.048	0.053	0.053	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.907	0.961	29.645	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.013	-0.013	25.437	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.002	-0.035	25.181	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.013	0.004	18.361	0.009	0.009	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.002	-0.007	20.243	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.003	0.015	17.112	0.020	0.020	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.787	0.899	17.753	-0.170	-0.170	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.786	-0.881	14.662	0.355	0.355	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.033	0.026	15.607	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.924	-0.964	17.002	0.149	0.149	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.010	0.031	13.835	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.047	-0.017	15.922	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.027	0.032	14.364	0.030	0.030	0.000	0.000	0.000	0.000
158	A	157	PHE	0	0.011	-0.013	14.765	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.908	0.941	14.923	-0.106	-0.106	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.006	-0.001	12.165	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.951	0.974	16.607	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.923	0.953	20.092	0.012	0.012	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.007	-0.016	21.132	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.081	-0.023	24.151	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	NME	0	0.023	0.017	26.177	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	201	HOH	0	-0.085	-0.080	8.916	0.010	0.010	0.000	0.000	0.000	0.000
167	A	202	HOH	0	0.032	0.027	25.008	0.000	0.000	0.000	0.000	0.000	0.000
168	A	203	HOH	0	-0.056	-0.054	18.720	0.004	0.004	0.000	0.000	0.000	0.000
169	A	204	HOH	0	-0.058	-0.049	31.728	0.000	0.000	0.000	0.000	0.000	0.000
170	A	205	HOH	0	-0.008	-0.005	32.044	0.000	0.000	0.000	0.000	0.000	0.000
171	A	206	HOH	0	-0.037	-0.047	21.297	0.000	0.000	0.000	0.000	0.000	0.000
172	A	207	HOH	0	-0.010	-0.018	31.409	0.001	0.001	0.000	0.000	0.000	0.000
173	A	208	HOH	0	-0.050	-0.041	27.994	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	209	HOH	0	-0.019	-0.028	3.071	-0.559	-0.341	0.021	-0.143	-0.097	-0.001
175	A	210	HOH	0	0.004	0.001	5.028	-0.189	-0.189	0.000	0.000	0.000	0.000
176	A	212	HOH	0	-0.045	-0.038	33.256	0.000	0.000	0.000	0.000	0.000	0.000
177	A	213	HOH	0	0.008	-0.008	12.958	0.015	0.015	0.000	0.000	0.000	0.000
178	A	214	HOH	0	-0.020	-0.028	30.139	0.001	0.001	0.000	0.000	0.000	0.000
179	A	215	HOH	0	-0.064	-0.053	35.109	0.000	0.000	0.000	0.000	0.000	0.000
180	A	216	HOH	0	-0.009	-0.028	21.445	0.002	0.002	0.000	0.000	0.000	0.000
181	A	217	HOH	0	-0.038	-0.030	28.837	0.001	0.001	0.000	0.000	0.000	0.000
182	A	218	HOH	0	0.000	-0.016	24.895	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	219	HOH	0	-0.037	-0.017	7.125	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	220	HOH	0	-0.061	-0.048	6.188	0.022	0.022	0.000	0.000	0.000	0.000
185	A	221	HOH	0	-0.032	-0.038	21.825	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	222	HOH	0	-0.039	-0.033	31.756	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	223	HOH	0	-0.014	-0.014	16.661	0.003	0.003	0.000	0.000	0.000	0.000
188	A	224	HOH	0	-0.005	0.011	19.553	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	HOH	0	0.021	0.017	27.145	0.001	0.001	0.000	0.000	0.000	0.000
190	A	226	HOH	0	-0.043	-0.036	10.591	0.042	0.042	0.000	0.000	0.000	0.000
191	A	227	HOH	0	0.006	0.015	23.602	0.002	0.002	0.000	0.000	0.000	0.000
192	A	228	HOH	0	-0.035	-0.037	32.955	0.000	0.000	0.000	0.000	0.000	0.000
193	A	229	HOH	0	-0.018	-0.022	14.430	0.007	0.007	0.000	0.000	0.000	0.000
194	A	230	HOH	0	0.014	0.016	15.115	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	231	HOH	0	-0.001	-0.017	18.249	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	232	HOH	0	-0.028	-0.026	17.476	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	233	HOH	0	-0.043	-0.044	11.285	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	234	HOH	0	-0.020	-0.018	7.223	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	235	HOH	0	-0.001	-0.015	10.518	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	236	HOH	0	-0.041	-0.033	21.310	0.001	0.001	0.000	0.000	0.000	0.000
201	A	237	HOH	0	-0.050	-0.045	17.311	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	238	HOH	0	-0.016	-0.009	18.015	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	HOH	0	-0.033	-0.028	23.543	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	HOH	0	0.019	0.020	26.703	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	HOH	0	-0.019	-0.025	20.369	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	HOH	0	0.043	0.027	34.086	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	HOH	0	0.003	0.000	27.322	0.000	0.000	0.000	0.000	0.000	0.000
208	A	244	HOH	0	-0.007	-0.017	21.853	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	245	HOH	0	-0.037	-0.026	16.849	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	246	HOH	0	-0.026	-0.024	30.702	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	HOH	0	0.011	0.008	14.087	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	248	HOH	0	-0.037	-0.038	19.969	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	249	HOH	0	-0.014	-0.010	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	250	HOH	0	-0.002	0.004	30.811	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	251	HOH	0	-0.018	-0.023	12.748	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	252	HOH	0	-0.026	-0.022	19.041	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	253	HOH	0	-0.011	-0.014	32.725	0.001	0.001	0.000	0.000	0.000	0.000
218	A	254	HOH	0	-0.036	-0.030	13.360	0.021	0.021	0.000	0.000	0.000	0.000
219	A	255	HOH	0	-0.049	-0.030	20.225	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	257	HOH	0	-0.067	-0.048	13.130	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	258	HOH	0	-0.003	0.004	22.078	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	259	HOH	0	0.030	0.029	13.525	0.011	0.011	0.000	0.000	0.000	0.000
223	A	260	HOH	0	-0.050	-0.034	11.494	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	261	HOH	0	-0.014	-0.020	18.707	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	262	HOH	0	-0.033	-0.023	17.599	0.003	0.003	0.000	0.000	0.000	0.000
226	A	263	HOH	0	0.038	0.044	22.821	0.000	0.000	0.000	0.000	0.000	0.000
227	A	264	HOH	0	0.004	0.007	28.082	0.000	0.000	0.000	0.000	0.000	0.000
228	A	265	HOH	0	-0.024	-0.020	15.864	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	266	HOH	0	0.001	0.002	7.981	-0.092	-0.092	0.000	0.000	0.000	0.000
230	A	267	HOH	0	0.061	0.049	8.507	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	268	HOH	0	-0.010	-0.011	31.450	0.001	0.001	0.000	0.000	0.000	0.000
232	A	269	HOH	0	-0.051	-0.035	14.454	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	270	HOH	0	0.003	-0.012	7.416	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	271	HOH	0	0.003	-0.001	24.414	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	272	HOH	0	-0.006	-0.011	9.932	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	273	HOH	0	0.049	0.030	30.147	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	274	HOH	0	-0.016	-0.009	16.574	0.005	0.005	0.000	0.000	0.000	0.000
238	A	275	HOH	0	-0.047	-0.036	13.610	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	276	HOH	0	-0.014	-0.014	17.311	0.004	0.004	0.000	0.000	0.000	0.000
240	A	277	HOH	0	0.025	0.024	5.417	-0.071	-0.071	0.000	0.000	0.000	0.000
241	A	278	HOH	0	-0.048	-0.031	19.402	0.002	0.002	0.000	0.000	0.000	0.000
242	A	279	HOH	0	0.004	0.009	19.470	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	280	HOH	0	0.021	0.005	17.386	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	281	HOH	0	-0.029	-0.022	31.705	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	282	HOH	0	-0.011	-0.011	13.001	0.004	0.004	0.000	0.000	0.000	0.000
246	A	283	HOH	0	-0.028	-0.019	13.947	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	284	HOH	0	-0.007	-0.003	22.126	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	285	HOH	0	-0.012	-0.007	19.721	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	286	HOH	0	0.027	0.025	31.769	0.001	0.001	0.000	0.000	0.000	0.000
250	A	287	HOH	0	-0.046	-0.021	23.596	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	288	HOH	0	0.002	-0.002	28.356	0.000	0.000	0.000	0.000	0.000	0.000
252	A	289	HOH	0	0.035	0.029	16.259	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	290	HOH	0	-0.010	-0.011	6.456	0.097	0.097	0.000	0.000	0.000	0.000
254	A	291	HOH	0	-0.030	-0.021	16.243	0.008	0.008	0.000	0.000	0.000	0.000
255	A	292	HOH	0	0.000	-0.009	20.544	0.000	0.000	0.000	0.000	0.000	0.000
256	A	293	HOH	0	0.005	0.001	16.045	0.005	0.005	0.000	0.000	0.000	0.000
257	A	294	HOH	0	-0.022	-0.017	18.241	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	295	HOH	0	-0.036	-0.022	25.847	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	296	HOH	0	0.006	0.005	30.340	0.001	0.001	0.000	0.000	0.000	0.000
260	A	297	HOH	0	0.004	0.008	18.578	0.012	0.012	0.000	0.000	0.000	0.000
261	A	298	HOH	0	0.020	0.018	24.194	0.002	0.002	0.000	0.000	0.000	0.000
262	A	299	HOH	0	0.050	0.029	27.213	0.002	0.002	0.000	0.000	0.000	0.000
263	A	300	HOH	0	-0.043	-0.028	17.589	0.002	0.002	0.000	0.000	0.000	0.000
264	A	301	HOH	0	0.010	0.002	25.211	0.002	0.002	0.000	0.000	0.000	0.000
265	A	302	HOH	0	0.000	0.003	21.701	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	303	HOH	0	-0.042	-0.029	22.807	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	304	HOH	0	-0.014	-0.018	27.808	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	305	HOH	0	0.008	0.004	14.669	0.001	0.001	0.000	0.000	0.000	0.000
269	A	306	HOH	0	0.035	0.022	34.129	0.002	0.002	0.000	0.000	0.000	0.000
270	A	307	HOH	0	0.037	0.024	25.853	0.003	0.003	0.000	0.000	0.000	0.000
271	A	308	HOH	0	-0.018	-0.011	17.398	0.006	0.006	0.000	0.000	0.000	0.000
272	A	309	HOH	0	-0.001	-0.010	28.503	0.002	0.002	0.000	0.000	0.000	0.000
273	A	310	HOH	0	-0.016	-0.011	7.936	0.042	0.042	0.000	0.000	0.000	0.000
274	A	311	HOH	0	-0.014	-0.010	23.977	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	312	HOH	0	0.011	0.012	21.589	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	313	HOH	0	-0.004	0.000	29.580	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	314	HOH	0	-0.051	-0.034	24.467	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	315	HOH	0	0.003	0.006	23.953	0.001	0.001	0.000	0.000	0.000	0.000
279	A	316	HOH	0	0.038	0.022	19.351	0.000	0.000	0.000	0.000	0.000	0.000
280	A	317	HOH	0	0.035	0.017	2.539	3.598	2.263	3.373	-1.210	-0.829	-0.010
281	A	318	HOH	0	-0.013	-0.022	19.521	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	319	HOH	0	-0.002	-0.004	9.225	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	320	HOH	0	-0.006	-0.004	24.567	0.003	0.003	0.000	0.000	0.000	0.000
284	A	321	HOH	0	0.008	-0.003	31.690	0.000	0.000	0.000	0.000	0.000	0.000
285	A	322	HOH	0	0.021	0.014	29.812	0.002	0.002	0.000	0.000	0.000	0.000
286	A	323	HOH	0	-0.016	-0.014	23.826	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	324	HOH	0	0.052	0.044	18.870	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	325	HOH	0	0.023	0.013	29.676	0.002	0.002	0.000	0.000	0.000	0.000
289	A	326	HOH	0	-0.036	-0.019	21.995	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	327	HOH	0	-0.042	-0.020	32.069	0.000	0.000	0.000	0.000	0.000	0.000
291	A	328	HOH	0	0.021	0.012	18.075	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	329	HOH	0	-0.025	-0.015	30.416	0.000	0.000	0.000	0.000	0.000	0.000
293	A	330	HOH	0	0.017	0.010	17.226	0.012	0.012	0.000	0.000	0.000	0.000
294	A	331	HOH	0	-0.021	-0.015	32.298	0.001	0.001	0.000	0.000	0.000	0.000
295	A	332	HOH	0	0.005	0.002	38.137	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)