FMO DATABASE

FMODB ID: P8NNY

Calculation Name: 1F46-A-Xray30

Preferred Name: Cell division protein zipA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1F46

Chain ID: A

ChEMBL ID: CHEMBL3954

UniProt ID: P77173

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	249
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1553100.184101
FMO2-HF: Nuclear repulsion	1489217.101997
FMO2-HF: Total energy	-63883.082104
FMO2-MP2: Total energy	-64063.014958

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
-1.163	-0.398	-0.011	-0.377	-0.378	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.009

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	7	LYS	1	0.981	0.990	3.849	0.973	1.740	-0.011	-0.334	-0.423	-0.001
4	A	8	GLU	-1	-0.803	-0.871	6.697	-0.418	-0.418	0.000	0.000	0.000	0.000
5	A	9	ALA	0	-0.003	0.004	8.459	-0.336	-0.336	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.013	0.015	10.797	0.136	0.136	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.030	-0.022	12.893	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.016	-0.008	15.861	0.040	0.040	0.000	0.000	0.000	0.000
9	A	13	MET	0	-0.009	0.034	18.835	0.005	0.005	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.025	-0.019	21.839	0.000	0.000	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.034	0.041	25.425	0.004	0.004	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.028	-0.015	29.030	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.066	0.039	30.984	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	HIS	0	0.000	-0.008	33.576	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	19	HIS	0	0.017	0.007	33.865	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	20	GLY	0	-0.031	-0.016	35.471	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.046	-0.018	37.865	0.003	0.003	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.852	-0.923	37.182	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.025	-0.007	33.484	0.004	0.004	0.000	0.000	0.000	0.000
20	A	24	ASN	0	0.037	0.005	38.034	0.000	0.000	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.054	0.008	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.761	-0.892	39.604	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.033	-0.009	40.043	0.000	0.000	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.026	0.009	33.426	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.022	0.004	36.597	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	30	ASN	0	0.025	0.015	37.946	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	31	SER	0	0.001	-0.001	35.861	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.008	-0.007	32.583	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	33	GLN	0	0.054	0.040	34.207	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	34	GLN	0	-0.037	0.004	36.729	0.002	0.002	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.034	-0.004	31.689	0.000	0.000	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.010	0.001	32.155	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.072	-0.035	27.320	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	38	ILE	0	0.027	0.014	32.223	0.006	0.006	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.027	-0.028	32.595	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.053	0.021	32.675	0.005	0.005	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.824	-0.920	28.991	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	42	MET	0	-0.040	-0.025	27.075	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	43	ASN	0	0.028	0.047	30.408	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.003	0.006	26.338	0.000	0.000	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.038	0.043	30.108	0.006	0.006	0.000	0.000	0.000	0.000
42	A	46	HIS	1	0.828	0.899	26.204	0.118	0.118	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.902	0.976	27.133	0.103	0.103	0.000	0.000	0.000	0.000
44	A	48	HIS	0	0.038	0.009	27.328	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.013	0.000	27.553	0.004	0.004	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.005	-0.020	29.690	0.002	0.002	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.006	-0.005	33.445	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.832	-0.856	35.956	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.000	-0.002	33.398	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.044	-0.029	33.274	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.007	-0.008	30.218	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.022	-0.017	24.581	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.012	0.015	25.013	0.004	0.004	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.027	-0.027	23.240	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	59	PHE	0	0.031	-0.002	21.860	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.026	0.000	23.318	0.020	0.020	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.016	0.018	24.786	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.032	0.019	26.280	0.008	0.008	0.000	0.000	0.000	0.000
59	A	63	ASN	0	0.056	0.030	28.026	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.040	0.004	27.106	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.060	0.003	29.948	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.970	0.984	30.221	0.091	0.091	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.009	-0.009	31.303	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.026	0.004	29.140	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.072	-0.026	30.109	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.001	-0.003	30.779	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.859	-0.923	35.343	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.040	-0.030	37.624	0.002	0.002	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.895	-0.919	39.989	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	74	MET	0	-0.076	-0.018	40.631	0.002	0.002	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.867	0.929	43.338	0.049	0.049	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.921	-0.936	45.339	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	77	PHE	0	0.017	0.061	37.773	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	78	THR	0	0.001	-0.013	39.841	0.002	0.002	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.034	0.012	33.654	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.040	0.024	32.578	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.066	0.018	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	VAL	0	-0.022	0.004	28.743	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.015	-0.017	23.004	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.007	-0.005	23.511	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.016	-0.018	19.483	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	86	MET	0	0.018	0.002	16.938	0.033	0.033	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.022	0.051	12.884	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	88	VAL	0	-0.032	0.006	11.552	0.062	0.062	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.036	-0.001	11.123	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.006	0.000	13.945	0.018	0.018	0.000	0.000	0.000	0.000
87	A	91	TYR	0	0.002	-0.020	17.694	0.008	0.008	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.032	0.033	17.298	0.020	0.020	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.889	-0.942	18.335	-0.088	-0.088	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.718	-0.863	14.638	-0.212	-0.212	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.005	-0.005	15.351	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	96	GLN	0	-0.023	0.016	18.395	0.015	0.015	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.053	0.034	20.242	0.007	0.007	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.013	0.010	18.071	0.003	0.003	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.811	0.902	20.207	0.082	0.082	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.042	0.019	23.088	0.007	0.007	0.000	0.000	0.000	0.000
97	A	101	MET	0	0.003	0.027	19.366	0.003	0.003	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.013	-0.016	22.542	0.006	0.006	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.003	0.003	24.632	0.006	0.006	0.000	0.000	0.000	0.000
100	A	104	SER	0	0.010	0.024	27.509	0.009	0.009	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.023	0.001	26.033	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	GLN	0	-0.060	-0.046	28.141	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	HIS	0	0.016	0.010	30.164	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.031	0.018	30.218	0.003	0.003	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.024	-0.014	31.003	0.004	0.004	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.848	-0.901	33.035	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.881	-0.913	35.850	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.049	-0.011	34.611	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.039	0.030	37.376	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.006	-0.001	33.922	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.016	-0.014	29.605	0.003	0.003	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.030	0.017	25.353	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.037	-0.002	25.243	0.003	0.003	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.707	-0.862	19.723	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.792	-0.885	16.370	-0.303	-0.303	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.092	-0.042	16.949	0.017	0.017	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.887	0.941	20.673	0.174	0.174	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.905	0.954	18.388	0.173	0.173	0.000	0.000	0.000	0.000
119	A	123	MET	0	0.041	0.036	24.333	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	124	MET	0	0.010	0.027	21.284	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.041	0.028	22.169	0.012	0.012	0.000	0.000	0.000	0.000
122	A	126	PRO	0	0.039	0.000	22.381	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	127	GLN	0	0.045	0.055	17.754	0.005	0.005	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.857	0.948	15.370	0.259	0.259	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.001	0.007	17.645	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.800	0.910	16.038	0.069	0.069	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.680	-0.824	14.023	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.014	-0.035	13.057	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	133	GLN	0	0.015	0.005	13.827	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.700	-0.825	11.451	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.024	0.033	8.348	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.015	-0.002	9.159	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.809	0.872	11.057	0.051	0.051	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.813	-0.887	4.089	-1.844	-1.846	0.000	-0.043	0.045	0.000
135	A	139	VAL	0	0.002	0.007	7.012	0.057	0.057	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.821	0.910	8.123	0.256	0.256	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.907	-0.954	8.488	0.330	0.330	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.008	0.006	5.347	0.109	0.109	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.156	-0.074	7.204	0.083	0.083	0.000	0.000	0.000	0.000
140	A	144	ALA	-1	-0.918	-0.922	10.202	0.098	0.098	0.000	0.000	0.000	0.000
141	A	145	HOH	0	0.000	0.012	35.347	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	HOH	0	-0.006	-0.005	30.984	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	HOH	0	0.032	0.029	15.841	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	148	HOH	0	-0.038	-0.026	27.425	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	HOH	0	0.003	0.003	32.490	0.002	0.002	0.000	0.000	0.000	0.000
146	A	150	HOH	0	-0.041	-0.035	33.622	0.002	0.002	0.000	0.000	0.000	0.000
147	A	151	HOH	0	0.011	0.004	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	HOH	0	0.012	0.013	21.289	0.010	0.010	0.000	0.000	0.000	0.000
149	A	153	HOH	0	0.034	0.027	10.432	0.013	0.013	0.000	0.000	0.000	0.000
150	A	154	HOH	0	-0.014	-0.014	21.505	0.002	0.002	0.000	0.000	0.000	0.000
151	A	156	HOH	0	-0.026	-0.018	31.390	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	HOH	0	-0.041	-0.034	11.509	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	159	HOH	0	-0.015	-0.016	20.579	0.007	0.007	0.000	0.000	0.000	0.000
154	A	160	HOH	0	0.021	0.021	14.550	0.021	0.021	0.000	0.000	0.000	0.000
155	A	162	HOH	0	-0.025	-0.016	25.089	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	HOH	0	0.029	0.012	32.194	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	166	HOH	0	-0.064	-0.058	12.695	0.017	0.017	0.000	0.000	0.000	0.000
158	A	167	HOH	0	-0.003	-0.013	27.399	0.000	0.000	0.000	0.000	0.000	0.000
159	A	169	HOH	0	-0.002	0.001	26.634	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	170	HOH	0	-0.034	-0.021	39.027	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	HOH	0	0.038	0.033	37.181	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	HOH	0	0.031	0.020	30.208	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	173	HOH	0	-0.016	-0.022	25.548	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	HOH	0	-0.001	-0.011	15.147	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	HOH	0	-0.008	-0.008	24.839	0.003	0.003	0.000	0.000	0.000	0.000
166	A	177	HOH	0	-0.073	-0.060	9.520	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	178	HOH	0	-0.006	-0.002	18.083	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	HOH	0	-0.056	-0.043	31.980	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	183	HOH	0	0.003	0.002	39.088	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	HOH	0	0.003	0.007	18.177	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	187	HOH	0	0.041	0.024	33.800	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	190	HOH	0	0.079	0.065	25.099	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	HOH	0	0.062	0.047	35.415	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	192	HOH	0	-0.048	-0.034	14.981	0.012	0.012	0.000	0.000	0.000	0.000
175	A	193	HOH	0	-0.051	-0.028	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	HOH	0	-0.051	-0.039	35.850	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	HOH	0	0.023	0.019	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	200	HOH	0	-0.008	-0.007	34.964	0.002	0.002	0.000	0.000	0.000	0.000
179	A	201	HOH	0	-0.012	-0.030	25.234	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	203	HOH	0	0.018	0.003	11.964	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	207	HOH	0	-0.022	-0.013	27.202	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	HOH	0	0.038	0.030	28.129	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	HOH	0	-0.067	-0.046	18.309	0.005	0.005	0.000	0.000	0.000	0.000
184	A	212	HOH	0	0.027	0.032	30.513	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	214	HOH	0	-0.052	-0.037	10.250	0.014	0.014	0.000	0.000	0.000	0.000
186	A	215	HOH	0	0.014	0.010	41.693	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	216	HOH	0	-0.022	-0.021	34.601	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	HOH	0	-0.058	-0.033	5.756	0.092	0.092	0.000	0.000	0.000	0.000
189	A	221	HOH	0	-0.012	-0.009	26.309	0.001	0.001	0.000	0.000	0.000	0.000
190	A	225	HOH	0	0.017	0.007	20.494	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	227	HOH	0	0.031	0.011	31.867	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	HOH	0	-0.002	-0.007	30.644	0.003	0.003	0.000	0.000	0.000	0.000
193	A	230	HOH	0	-0.004	-0.003	33.216	0.002	0.002	0.000	0.000	0.000	0.000
194	A	232	HOH	0	-0.045	-0.083	37.841	0.001	0.001	0.000	0.000	0.000	0.000
195	A	233	HOH	0	-0.066	-0.050	15.286	0.002	0.002	0.000	0.000	0.000	0.000
196	A	236	HOH	0	-0.058	-0.054	21.556	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	238	HOH	0	-0.010	-0.015	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	239	HOH	0	0.011	0.004	24.462	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	240	HOH	0	-0.011	-0.013	15.131	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	242	HOH	0	-0.010	-0.011	25.193	0.002	0.002	0.000	0.000	0.000	0.000
201	A	244	HOH	0	-0.049	-0.047	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	245	HOH	0	-0.037	-0.034	27.022	0.003	0.003	0.000	0.000	0.000	0.000
203	A	246	HOH	0	-0.013	-0.035	29.002	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	251	HOH	0	-0.022	-0.018	23.265	0.006	0.006	0.000	0.000	0.000	0.000
205	A	253	HOH	0	-0.022	-0.002	42.153	0.000	0.000	0.000	0.000	0.000	0.000
206	A	256	HOH	0	-0.036	-0.033	33.971	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	260	HOH	0	-0.046	-0.043	38.468	0.000	0.000	0.000	0.000	0.000	0.000
208	A	269	HOH	0	0.033	0.044	43.417	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	276	HOH	0	0.046	0.018	43.230	0.001	0.001	0.000	0.000	0.000	0.000
210	A	277	HOH	0	0.044	0.040	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	281	HOH	0	0.023	0.015	38.008	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	282	HOH	0	0.006	0.001	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	283	HOH	0	-0.047	-0.026	10.893	0.016	0.016	0.000	0.000	0.000	0.000
214	A	284	HOH	0	-0.034	-0.021	41.337	0.001	0.001	0.000	0.000	0.000	0.000
215	A	287	HOH	0	-0.026	-0.011	38.484	0.000	0.000	0.000	0.000	0.000	0.000
216	A	292	HOH	0	0.029	0.018	46.079	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	295	HOH	0	-0.009	-0.005	29.025	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	301	HOH	0	0.014	0.009	28.188	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	304	HOH	0	-0.016	-0.014	12.717	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	305	HOH	0	-0.007	-0.013	7.804	-0.116	-0.116	0.000	0.000	0.000	0.000
221	A	307	HOH	0	-0.048	-0.046	45.024	0.000	0.000	0.000	0.000	0.000	0.000
222	A	311	HOH	0	-0.016	-0.015	37.522	0.001	0.001	0.000	0.000	0.000	0.000
223	A	312	HOH	0	0.014	0.007	45.924	0.000	0.000	0.000	0.000	0.000	0.000
224	A	313	HOH	0	-0.030	-0.022	36.774	0.001	0.001	0.000	0.000	0.000	0.000
225	A	319	HOH	0	-0.023	-0.020	12.747	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	325	HOH	0	-0.023	-0.034	42.502	0.001	0.001	0.000	0.000	0.000	0.000
227	A	327	HOH	0	-0.002	0.003	7.747	0.032	0.032	0.000	0.000	0.000	0.000
228	A	330	HOH	0	-0.074	-0.057	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	331	HOH	0	0.004	0.008	14.440	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	336	HOH	0	-0.034	-0.035	42.012	0.001	0.001	0.000	0.000	0.000	0.000
231	A	343	HOH	0	-0.003	-0.007	11.647	0.032	0.032	0.000	0.000	0.000	0.000
232	A	347	HOH	0	-0.033	-0.036	13.830	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	356	HOH	0	-0.029	-0.020	17.012	0.016	0.016	0.000	0.000	0.000	0.000
234	A	359	HOH	0	-0.052	-0.043	34.684	0.002	0.002	0.000	0.000	0.000	0.000
235	A	361	HOH	0	-0.043	-0.039	21.338	0.007	0.007	0.000	0.000	0.000	0.000
236	A	363	HOH	0	-0.099	-0.093	15.174	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	364	HOH	0	-0.005	-0.010	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	366	HOH	0	-0.046	-0.044	27.342	0.003	0.003	0.000	0.000	0.000	0.000
239	A	369	HOH	0	-0.043	-0.025	27.840	0.002	0.002	0.000	0.000	0.000	0.000
240	A	370	HOH	0	-0.051	-0.042	29.584	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	371	HOH	0	-0.008	-0.003	43.375	0.000	0.000	0.000	0.000	0.000	0.000
242	A	376	HOH	0	-0.050	-0.036	48.114	0.001	0.001	0.000	0.000	0.000	0.000
243	A	377	HOH	0	-0.125	-0.082	43.719	0.001	0.001	0.000	0.000	0.000	0.000
244	A	379	HOH	0	-0.044	-0.043	40.699	0.000	0.000	0.000	0.000	0.000	0.000
245	A	382	HOH	0	-0.037	-0.030	33.003	0.001	0.001	0.000	0.000	0.000	0.000
246	A	383	HOH	0	-0.026	-0.032	47.061	0.001	0.001	0.000	0.000	0.000	0.000
247	A	385	HOH	0	0.002	-0.013	39.152	0.000	0.000	0.000	0.000	0.000	0.000
248	B	279	HOH	0	0.032	0.022	13.969	-0.015	-0.015	0.000	0.000	0.000	0.000
249	B	289	HOH	0	0.006	0.002	24.896	-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:5:ACE)