FMO DATABASE

FMODB ID: X163Z

Calculation Name: 3FN5-A-Xray33

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

ligand 3-letter code: EPE

PDB ID: 3FN5

Chain ID: A

ChEMBL ID:

UniProt ID: Q99ZN4

Base Structure: X-ray

Registration Date: 2018-09-07

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	285
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1984430.053587
FMO2-HF: Nuclear repulsion	1912821.184809
FMO2-HF: Total energy	-71608.868778
FMO2-MP2: Total energy	-71814.454962

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:88:ACE)

Summations of interaction energy for fragment #1(A:88: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.
1.234	2.291	-0.012	-0.474	-0.57	-0.001

Interaction energy analysis for fragmet #1(A:88:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.005

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	90	GLN	0	0.012	0.036	3.861	0.911	1.961	-0.011	-0.470	-0.568	-0.001
4	A	91	GLN	0	0.026	0.015	6.872	-0.058	-0.058	0.000	0.000	0.000	0.000
5	A	92	LEU	0	-0.025	-0.015	10.186	0.081	0.081	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.009	-0.003	10.053	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	94	VAL	0	0.015	0.029	7.198	0.086	0.086	0.000	0.000	0.000	0.000
8	A	95	ILE	0	0.002	-0.013	10.442	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	96	GLY	0	0.030	0.019	12.250	0.037	0.037	0.000	0.000	0.000	0.000
10	A	97	GLY	0	-0.018	-0.001	11.292	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	98	ILE	0	0.009	0.006	12.403	0.005	0.005	0.000	0.000	0.000	0.000
12	A	99	ALA	0	-0.004	0.009	13.830	0.028	0.028	0.000	0.000	0.000	0.000
13	A	100	ILE	0	0.024	0.006	15.599	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	101	PRO	0	0.053	0.037	17.945	0.008	0.008	0.000	0.000	0.000	0.000
15	A	102	GLU	-1	-0.789	-0.837	18.889	0.076	0.076	0.000	0.000	0.000	0.000
16	A	103	LEU	0	-0.019	-0.012	20.547	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	104	GLY	0	0.007	0.006	17.591	0.001	0.001	0.000	0.000	0.000	0.000
18	A	105	ILE	0	0.006	0.022	15.545	0.024	0.024	0.000	0.000	0.000	0.000
19	A	106	ASN	0	-0.011	0.000	9.585	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	107	LEU	0	-0.012	0.012	10.597	0.040	0.040	0.000	0.000	0.000	0.000
21	A	108	PRO	0	0.001	0.025	8.119	0.000	0.000	0.000	0.000	0.000	0.000
22	A	109	ILE	0	0.003	0.000	10.094	0.029	0.029	0.000	0.000	0.000	0.000
23	A	110	PHE	0	-0.021	-0.023	9.732	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	111	LYS	1	0.827	0.896	14.447	0.197	0.197	0.000	0.000	0.000	0.000
25	A	112	GLY	0	0.011	0.005	17.890	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	113	LEU	0	0.019	-0.002	19.292	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	114	GLY	0	0.054	0.063	20.181	0.015	0.015	0.000	0.000	0.000	0.000
28	A	115	ASN	0	0.040	-0.011	19.139	0.002	0.002	0.000	0.000	0.000	0.000
29	A	116	THR	0	-0.041	-0.034	14.323	0.010	0.010	0.000	0.000	0.000	0.000
30	A	117	GLU	-1	-0.698	-0.827	14.613	-0.229	-0.229	0.000	0.000	0.000	0.000
31	A	118	LEU	0	-0.017	0.000	14.932	0.008	0.008	0.000	0.000	0.000	0.000
32	A	119	ILE	0	-0.008	0.011	15.087	0.027	0.027	0.000	0.000	0.000	0.000
33	A	120	TYR	0	-0.043	-0.037	10.647	0.005	0.005	0.000	0.000	0.000	0.000
34	A	121	GLY	0	0.024	0.011	11.051	0.012	0.012	0.000	0.000	0.000	0.000
35	A	122	ALA	0	-0.013	0.024	12.981	0.022	0.022	0.000	0.000	0.000	0.000
36	A	123	GLY	0	0.029	0.026	15.327	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	124	THR	0	-0.023	-0.032	17.849	0.020	0.020	0.000	0.000	0.000	0.000
38	A	125	MET	0	-0.014	0.006	20.364	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	126	LYS	1	0.848	0.939	23.912	0.055	0.055	0.000	0.000	0.000	0.000
40	A	127	GLU	-1	-0.826	-0.906	23.962	-0.138	-0.138	0.000	0.000	0.000	0.000
41	A	128	GLU	-1	-0.879	-0.928	24.803	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	129	GLN	0	0.028	0.039	21.612	0.017	0.017	0.000	0.000	0.000	0.000
43	A	130	VAL	0	0.025	0.013	23.567	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	131	MET	0	-0.037	-0.009	16.466	0.013	0.013	0.000	0.000	0.000	0.000
45	A	132	GLY	0	0.053	0.029	22.450	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	GLY	0	0.019	0.010	25.049	0.004	0.004	0.000	0.000	0.000	0.000
47	A	134	GLU	-1	-0.893	-0.955	27.739	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	135	ASN	0	-0.022	0.002	26.371	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	136	ASN	0	-0.016	0.037	28.012	0.004	0.004	0.000	0.000	0.000	0.000
50	A	137	TYR	0	0.031	0.030	18.264	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	138	SER	0	0.016	-0.005	24.036	0.009	0.009	0.000	0.000	0.000	0.000
52	A	139	LEU	0	-0.019	-0.016	17.624	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	140	ALA	0	0.054	0.012	20.347	0.014	0.014	0.000	0.000	0.000	0.000
54	A	141	SER	0	-0.016	-0.021	16.444	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	142	HIS	0	0.062	0.038	18.648	0.016	0.016	0.000	0.000	0.000	0.000
56	A	143	HIS	1	0.811	0.919	19.773	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	144	ILE	0	-0.031	-0.010	18.134	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	145	PHE	0	0.049	0.008	21.578	0.008	0.008	0.000	0.000	0.000	0.000
59	A	146	GLY	0	0.006	0.006	24.069	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	147	ILE	0	0.020	0.014	18.774	0.003	0.003	0.000	0.000	0.000	0.000
61	A	148	THR	0	0.039	0.015	21.941	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	149	GLY	0	0.070	0.046	20.014	0.011	0.011	0.000	0.000	0.000	0.000
63	A	150	SER	0	0.030	0.011	19.816	0.005	0.005	0.000	0.000	0.000	0.000
64	A	151	SER	0	0.004	0.004	20.748	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	152	GLN	0	0.004	0.008	18.432	0.011	0.011	0.000	0.000	0.000	0.000
66	A	153	MET	0	-0.042	0.016	15.953	0.012	0.012	0.000	0.000	0.000	0.000
67	A	154	LEU	0	0.018	0.010	13.959	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	155	PHE	0	0.040	0.003	16.374	0.011	0.011	0.000	0.000	0.000	0.000
69	A	156	SER	0	0.043	0.029	19.588	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	157	PRO	0	-0.026	-0.006	19.160	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	158	LEU	0	0.011	0.009	21.549	0.000	0.000	0.000	0.000	0.000	0.000
72	A	159	GLU	-1	-0.859	-0.919	24.049	0.023	0.023	0.000	0.000	0.000	0.000
73	A	160	ARG	1	0.796	0.893	22.197	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	161	ALA	0	0.021	0.027	25.336	0.004	0.004	0.000	0.000	0.000	0.000
75	A	162	GLN	0	0.012	0.020	26.848	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	163	ASN	0	0.031	-0.005	28.808	0.001	0.001	0.000	0.000	0.000	0.000
77	A	164	GLY	0	0.013	-0.003	30.194	0.003	0.003	0.000	0.000	0.000	0.000
78	A	165	MET	0	-0.018	0.030	24.843	0.003	0.003	0.000	0.000	0.000	0.000
79	A	166	SER	0	-0.031	-0.034	23.126	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	167	ILE	0	-0.003	0.006	20.181	0.010	0.010	0.000	0.000	0.000	0.000
81	A	168	TYR	0	-0.012	-0.023	17.552	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	169	LEU	0	0.015	0.002	17.007	0.002	0.002	0.000	0.000	0.000	0.000
83	A	170	THR	0	-0.031	-0.029	12.867	0.003	0.003	0.000	0.000	0.000	0.000
84	A	171	ASP	-1	-0.666	-0.816	15.057	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	172	LYS	1	0.841	0.911	9.177	0.509	0.509	0.000	0.000	0.000	0.000
86	A	173	GLU	-1	-0.814	-0.827	14.035	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	174	LYS	1	0.873	0.925	17.443	0.059	0.059	0.000	0.000	0.000	0.000
88	A	175	ILE	0	-0.037	-0.002	16.199	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	176	TYR	0	-0.031	-0.019	19.019	0.005	0.005	0.000	0.000	0.000	0.000
90	A	177	GLU	-1	-0.699	-0.822	21.092	0.049	0.049	0.000	0.000	0.000	0.000
91	A	178	TYR	0	-0.011	-0.023	22.359	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	179	ILE	0	-0.023	-0.001	25.038	0.008	0.008	0.000	0.000	0.000	0.000
93	A	180	ILE	0	-0.040	-0.011	24.794	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	181	LYS	1	0.805	0.910	28.364	0.008	0.008	0.000	0.000	0.000	0.000
95	A	182	ASP	-1	-0.773	-0.892	30.800	0.004	0.004	0.000	0.000	0.000	0.000
96	A	183	VAL	0	-0.016	0.013	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	184	PHE	0	-0.043	-0.007	31.096	0.000	0.000	0.000	0.000	0.000	0.000
98	A	185	THR	0	0.031	0.005	31.435	0.000	0.000	0.000	0.000	0.000	0.000
99	A	186	VAL	0	-0.071	-0.024	31.997	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	187	ALA	0	0.076	0.035	33.487	0.000	0.000	0.000	0.000	0.000	0.000
101	A	188	PRO	0	0.021	0.005	32.113	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	189	GLU	-1	-0.806	-0.883	32.850	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	190	ARG	1	0.827	0.926	34.257	0.013	0.013	0.000	0.000	0.000	0.000
104	A	191	VAL	0	0.057	0.009	32.446	0.000	0.000	0.000	0.000	0.000	0.000
105	A	192	ASP	-1	-0.759	-0.840	32.704	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	193	VAL	0	-0.025	0.001	30.044	0.000	0.000	0.000	0.000	0.000	0.000
107	A	194	ILE	0	0.008	-0.014	27.345	0.001	0.001	0.000	0.000	0.000	0.000
108	A	195	ASP	-1	-0.833	-0.898	29.921	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	196	ASP	-1	-0.824	-0.921	30.511	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	197	THR	0	-0.097	-0.074	32.859	0.002	0.002	0.000	0.000	0.000	0.000
111	A	198	ALA	0	-0.025	-0.019	35.062	0.000	0.000	0.000	0.000	0.000	0.000
112	A	199	GLY	0	-0.017	-0.026	36.283	0.002	0.002	0.000	0.000	0.000	0.000
113	A	200	LEU	0	-0.089	-0.026	33.193	0.003	0.003	0.000	0.000	0.000	0.000
114	A	201	LYS	1	0.884	0.956	28.893	0.014	0.014	0.000	0.000	0.000	0.000
115	A	202	GLU	-1	-0.725	-0.832	28.459	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	203	VAL	0	-0.012	0.009	22.158	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	204	THR	0	-0.002	-0.035	24.904	0.008	0.008	0.000	0.000	0.000	0.000
118	A	205	LEU	0	-0.033	-0.012	20.521	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	206	VAL	0	0.031	0.008	23.115	0.005	0.005	0.000	0.000	0.000	0.000
120	A	207	THR	0	-0.014	-0.030	22.115	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	208	CYS	0	0.009	0.203	24.301	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	209	THR	0	0.069	0.024	26.514	0.004	0.004	0.000	0.000	0.000	0.000
123	A	210	ASP	-1	-0.770	-0.847	29.163	0.004	0.004	0.000	0.000	0.000	0.000
124	A	211	ILE	0	-0.061	-0.026	26.771	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	212	GLU	-1	-0.835	-0.915	28.664	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	213	ALA	0	-0.090	-0.036	28.703	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	214	THR	0	-0.013	-0.031	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	215	GLU	-1	-0.868	-0.902	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	216	ARG	1	0.819	0.893	27.483	0.022	0.022	0.000	0.000	0.000	0.000
130	A	217	ILE	0	0.016	0.019	26.435	0.001	0.001	0.000	0.000	0.000	0.000
131	A	218	ILE	0	-0.017	-0.011	27.092	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	219	VAL	0	0.016	0.006	25.157	0.005	0.005	0.000	0.000	0.000	0.000
133	A	220	LYS	1	0.931	0.990	26.427	0.011	0.011	0.000	0.000	0.000	0.000
134	A	221	GLY	0	0.040	0.007	26.903	0.006	0.006	0.000	0.000	0.000	0.000
135	A	222	GLU	-1	-0.722	-0.852	27.885	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	223	LEU	0	-0.040	-0.006	25.035	0.005	0.005	0.000	0.000	0.000	0.000
137	A	224	LYS	1	0.878	0.928	27.190	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	225	THR	0	-0.022	-0.002	25.265	0.000	0.000	0.000	0.000	0.000	0.000
139	A	226	GLU	-1	-0.805	-0.882	23.699	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	227	TYR	0	-0.014	-0.013	20.062	0.002	0.002	0.000	0.000	0.000	0.000
141	A	228	ASP	-1	-0.719	-0.839	20.644	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	229	PHE	0	0.006	0.003	12.172	0.017	0.017	0.000	0.000	0.000	0.000
143	A	230	ASP	-1	-0.898	-0.947	17.434	0.038	0.038	0.000	0.000	0.000	0.000
144	A	231	LYS	1	0.757	0.847	18.223	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	232	ALA	0	-0.007	0.014	18.314	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	233	PRO	0	0.031	0.034	20.400	0.010	0.010	0.000	0.000	0.000	0.000
147	A	234	ALA	0	0.038	0.014	19.604	0.013	0.013	0.000	0.000	0.000	0.000
148	A	235	ASP	-1	-0.840	-0.922	18.573	0.128	0.128	0.000	0.000	0.000	0.000
149	A	236	VAL	0	0.038	0.032	17.406	0.015	0.015	0.000	0.000	0.000	0.000
150	A	237	LEU	0	0.013	0.012	14.800	0.022	0.022	0.000	0.000	0.000	0.000
151	A	238	LYS	1	0.874	0.956	13.745	-0.171	-0.171	0.000	0.000	0.000	0.000
152	A	239	ALA	0	0.001	0.008	14.088	0.045	0.045	0.000	0.000	0.000	0.000
153	A	240	PHE	0	0.060	0.016	11.402	0.016	0.016	0.000	0.000	0.000	0.000
154	A	241	ASN	0	-0.035	0.002	9.311	0.088	0.088	0.000	0.000	0.000	0.000
155	A	242	HIS	0	-0.075	-0.040	9.159	0.008	0.008	0.000	0.000	0.000	0.000
156	A	243	SER	0	-0.011	0.013	7.332	0.079	0.079	0.000	0.000	0.000	0.000
157	A	244	TYR	0	0.023	0.009	5.352	-0.222	-0.222	0.000	0.000	0.000	0.000
158	A	245	ASN	0	0.011	0.038	9.086	0.036	0.036	0.000	0.000	0.000	0.000
159	A	246	GLN	0	-0.017	-0.032	7.893	0.077	0.077	0.000	0.000	0.000	0.000
160	A	247	VAL	0	0.042	0.011	12.059	0.031	0.031	0.000	0.000	0.000	0.000
161	A	248	SER	0	0.018	0.012	13.117	0.033	0.033	0.000	0.000	0.000	0.000
162	A	249	THR	-1	-0.938	-0.941	14.818	0.079	0.079	0.000	0.000	0.000	0.000
163	A	1	HOH	0	-0.058	-0.050	18.721	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	2	HOH	0	-0.026	-0.025	22.066	0.005	0.005	0.000	0.000	0.000	0.000
165	A	4	HOH	0	0.001	-0.006	12.495	0.018	0.018	0.000	0.000	0.000	0.000
166	A	8	HOH	0	-0.041	-0.035	10.814	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	10	HOH	0	0.031	0.021	24.604	0.002	0.002	0.000	0.000	0.000	0.000
168	A	12	HOH	0	-0.010	-0.044	24.601	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	13	HOH	0	-0.006	-0.008	31.860	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	15	HOH	0	-0.048	-0.032	22.922	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	16	HOH	0	-0.029	-0.025	24.383	0.002	0.002	0.000	0.000	0.000	0.000
172	A	17	HOH	0	-0.032	-0.030	24.021	0.001	0.001	0.000	0.000	0.000	0.000
173	A	18	HOH	0	-0.067	-0.067	20.640	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	19	HOH	0	-0.021	-0.023	13.890	0.020	0.020	0.000	0.000	0.000	0.000
175	A	20	HOH	0	-0.016	0.009	26.314	0.000	0.000	0.000	0.000	0.000	0.000
176	A	22	HOH	0	-0.009	-0.012	13.480	0.024	0.024	0.000	0.000	0.000	0.000
177	A	23	HOH	0	0.009	0.000	14.685	0.003	0.003	0.000	0.000	0.000	0.000
178	A	25	HOH	0	-0.006	-0.015	11.154	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	26	HOH	0	-0.032	-0.046	23.683	0.000	0.000	0.000	0.000	0.000	0.000
180	A	27	HOH	0	-0.049	-0.040	12.445	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	29	HOH	0	-0.071	-0.059	21.897	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	32	HOH	0	0.007	0.007	11.602	0.014	0.014	0.000	0.000	0.000	0.000
183	A	35	HOH	0	0.010	0.021	23.198	0.001	0.001	0.000	0.000	0.000	0.000
184	A	38	HOH	0	0.004	0.012	19.227	0.003	0.003	0.000	0.000	0.000	0.000
185	A	43	HOH	0	0.027	0.030	12.200	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	44	HOH	0	-0.039	-0.014	32.772	0.001	0.001	0.000	0.000	0.000	0.000
187	A	51	HOH	0	-0.013	-0.031	19.167	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	52	HOH	0	-0.062	-0.048	20.795	0.002	0.002	0.000	0.000	0.000	0.000
189	A	53	HOH	0	0.026	0.022	20.534	0.007	0.007	0.000	0.000	0.000	0.000
190	A	54	HOH	0	-0.056	-0.044	38.430	0.001	0.001	0.000	0.000	0.000	0.000
191	A	55	HOH	0	0.027	0.058	18.702	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	56	HOH	0	-0.027	-0.021	16.386	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	57	HOH	0	-0.035	-0.026	18.409	0.007	0.007	0.000	0.000	0.000	0.000
194	A	61	HOH	0	-0.007	-0.011	10.571	0.012	0.012	0.000	0.000	0.000	0.000
195	A	250	HOH	0	-0.060	-0.036	26.457	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	252	HOH	0	0.026	0.020	30.664	0.000	0.000	0.000	0.000	0.000	0.000
197	A	253	HOH	0	-0.027	-0.028	17.983	0.008	0.008	0.000	0.000	0.000	0.000
198	A	255	HOH	0	-0.031	-0.026	18.954	0.011	0.011	0.000	0.000	0.000	0.000
199	A	257	HOH	0	-0.017	-0.025	29.312	0.001	0.001	0.000	0.000	0.000	0.000
200	A	259	HOH	0	-0.024	-0.018	21.552	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	261	HOH	0	-0.008	0.017	23.515	0.000	0.000	0.000	0.000	0.000	0.000
202	A	264	HOH	0	-0.034	-0.027	31.964	0.001	0.001	0.000	0.000	0.000	0.000
203	A	265	HOH	0	0.024	0.021	33.652	0.000	0.000	0.000	0.000	0.000	0.000
204	A	268	HOH	0	0.050	0.030	28.178	0.001	0.001	0.000	0.000	0.000	0.000
205	A	270	HOH	0	-0.058	-0.037	15.511	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	271	HOH	0	-0.039	-0.025	26.539	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	275	HOH	0	0.019	0.014	23.226	0.001	0.001	0.000	0.000	0.000	0.000
208	A	276	HOH	0	0.125	0.128	23.097	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	278	HOH	0	-0.041	-0.029	28.817	0.000	0.000	0.000	0.000	0.000	0.000
210	A	279	HOH	0	-0.064	-0.041	35.694	0.000	0.000	0.000	0.000	0.000	0.000
211	A	280	HOH	0	-0.056	-0.042	33.366	0.000	0.000	0.000	0.000	0.000	0.000
212	A	283	HOH	0	-0.003	-0.013	8.322	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	284	HOH	0	-0.014	0.005	28.338	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	285	HOH	0	-0.058	-0.047	24.446	0.000	0.000	0.000	0.000	0.000	0.000
215	A	287	HOH	0	-0.051	-0.058	23.304	0.002	0.002	0.000	0.000	0.000	0.000
216	A	289	HOH	0	-0.020	-0.032	34.030	0.000	0.000	0.000	0.000	0.000	0.000
217	A	290	HOH	0	-0.030	-0.023	17.680	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	292	HOH	0	-0.050	-0.024	29.109	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	297	HOH	0	-0.095	-0.117	9.614	0.036	0.036	0.000	0.000	0.000	0.000
220	A	298	HOH	0	-0.057	-0.040	31.199	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	299	HOH	0	0.015	0.016	32.763	0.001	0.001	0.000	0.000	0.000	0.000
222	A	303	HOH	0	-0.053	-0.042	34.841	0.000	0.000	0.000	0.000	0.000	0.000
223	A	304	HOH	0	-0.017	-0.007	16.260	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	305	HOH	0	-0.039	-0.017	18.653	0.001	0.001	0.000	0.000	0.000	0.000
225	A	306	HOH	0	0.010	-0.005	26.104	0.000	0.000	0.000	0.000	0.000	0.000
226	A	308	HOH	0	-0.019	-0.013	33.267	0.001	0.001	0.000	0.000	0.000	0.000
227	A	309	HOH	0	0.029	0.020	23.547	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	312	HOH	0	-0.048	-0.042	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	313	HOH	0	0.012	0.004	33.485	0.000	0.000	0.000	0.000	0.000	0.000
230	A	315	HOH	0	-0.036	-0.024	11.313	0.031	0.031	0.000	0.000	0.000	0.000
231	A	317	HOH	0	-0.024	-0.023	18.708	0.007	0.007	0.000	0.000	0.000	0.000
232	A	318	HOH	0	-0.043	-0.033	33.690	0.001	0.001	0.000	0.000	0.000	0.000
233	A	320	HOH	0	0.023	0.014	24.169	0.003	0.003	0.000	0.000	0.000	0.000
234	A	322	HOH	0	-0.020	-0.012	31.320	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	324	HOH	0	-0.055	-0.033	29.802	0.000	0.000	0.000	0.000	0.000	0.000
236	A	326	HOH	0	-0.042	-0.032	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	327	HOH	0	-0.020	-0.022	23.487	0.004	0.004	0.000	0.000	0.000	0.000
238	A	329	HOH	0	-0.049	-0.027	13.702	0.015	0.015	0.000	0.000	0.000	0.000
239	A	330	HOH	0	-0.023	-0.048	30.734	0.000	0.000	0.000	0.000	0.000	0.000
240	A	331	HOH	0	-0.003	-0.009	34.067	0.001	0.001	0.000	0.000	0.000	0.000
241	A	332	HOH	0	-0.036	-0.032	19.886	0.001	0.001	0.000	0.000	0.000	0.000
242	A	333	HOH	0	0.004	0.007	35.327	0.001	0.001	0.000	0.000	0.000	0.000
243	A	334	HOH	0	-0.007	-0.009	13.191	0.006	0.006	0.000	0.000	0.000	0.000
244	A	335	HOH	0	-0.043	-0.070	20.737	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	337	HOH	0	-0.045	-0.026	18.068	0.006	0.006	0.000	0.000	0.000	0.000
246	A	340	HOH	0	0.015	0.015	35.188	0.001	0.001	0.000	0.000	0.000	0.000
247	A	342	HOH	0	-0.035	-0.028	36.855	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	344	HOH	0	-0.170	-0.127	24.631	0.002	0.002	0.000	0.000	0.000	0.000
249	A	347	HOH	0	-0.004	-0.012	32.664	0.000	0.000	0.000	0.000	0.000	0.000
250	A	348	HOH	0	0.106	0.118	23.481	0.002	0.002	0.000	0.000	0.000	0.000
251	A	349	HOH	0	-0.250	-0.363	24.050	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	350	HOH	0	0.022	0.011	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	351	HOH	0	0.019	0.007	25.393	0.000	0.000	0.000	0.000	0.000	0.000
254	A	352	HOH	0	-0.043	-0.032	18.461	0.006	0.006	0.000	0.000	0.000	0.000
255	A	354	HOH	0	0.009	0.007	24.966	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	356	HOH	0	-0.039	-0.018	36.532	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	358	HOH	0	-0.019	-0.016	29.096	0.001	0.001	0.000	0.000	0.000	0.000
258	A	359	HOH	0	-0.036	-0.025	16.384	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	361	HOH	0	-0.021	-0.006	21.410	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	364	HOH	0	-0.023	-0.035	25.069	0.003	0.003	0.000	0.000	0.000	0.000
261	A	365	HOH	0	0.000	-0.005	22.948	0.003	0.003	0.000	0.000	0.000	0.000
262	A	366	HOH	0	-0.008	-0.006	28.332	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	367	HOH	0	0.009	0.010	5.243	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	368	HOH	0	-0.037	-0.018	22.756	0.005	0.005	0.000	0.000	0.000	0.000
265	A	369	HOH	0	-0.030	-0.025	26.863	0.001	0.001	0.000	0.000	0.000	0.000
266	A	370	HOH	0	-0.045	-0.022	35.129	0.000	0.000	0.000	0.000	0.000	0.000
267	A	371	HOH	0	-0.013	-0.014	9.821	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	372	HOH	0	0.039	0.055	11.705	0.043	0.043	0.000	0.000	0.000	0.000
269	A	373	HOH	0	0.032	0.022	24.428	0.003	0.003	0.000	0.000	0.000	0.000
270	A	377	HOH	0	-0.020	-0.014	37.741	0.001	0.001	0.000	0.000	0.000	0.000
271	A	380	HOH	0	-0.035	-0.039	30.047	0.000	0.000	0.000	0.000	0.000	0.000
272	A	382	HOH	0	0.016	0.016	27.034	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	383	HOH	0	-0.034	-0.021	24.039	0.000	0.000	0.000	0.000	0.000	0.000
274	A	384	HOH	0	-0.067	-0.045	28.570	0.002	0.002	0.000	0.000	0.000	0.000
275	A	385	HOH	0	-0.038	-0.025	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	387	HOH	0	-0.062	-0.036	35.845	0.001	0.001	0.000	0.000	0.000	0.000
277	A	389	HOH	0	0.004	-0.013	4.321	-0.230	-0.223	-0.001	-0.004	-0.002	0.000
278	A	390	HOH	0	-0.017	-0.015	14.622	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	392	HOH	0	-0.071	-0.042	34.930	0.000	0.000	0.000	0.000	0.000	0.000
280	A	393	HOH	0	0.030	0.037	21.847	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	394	HOH	0	-0.044	-0.058	28.258	0.001	0.001	0.000	0.000	0.000	0.000
282	A	395	HOH	0	0.024	0.024	5.390	0.064	0.064	0.000	0.000	0.000	0.000
283	A	398	HOH	0	-0.014	-0.003	23.581	0.001	0.001	0.000	0.000	0.000	0.000
284	B	269	HOH	0	-0.020	-0.012	30.867	0.001	0.001	0.000	0.000	0.000	0.000
285	B	307	HOH	0	-0.057	-0.054	29.833	-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:88:ACE)