FMO DATABASE

FMODB ID: X6Z3Z

Calculation Name: 3BWV-A-Xray42

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 3BWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CTG7

Base Structure: X-ray

Registration Date: 2019-02-15

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	241
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2103983.585674
FMO2-HF: Nuclear repulsion	2028873.316497
FMO2-HF: Total energy	-75110.269177
FMO2-MP2: Total energy	-75326.596056

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.
0.489	1.578	-0.014	-0.559	-0.517	-0.002

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 : 0.005 / q_NPA : -0.010

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	3	ARG	1	0.820	0.932	3.858	1.123	2.212	-0.014	-0.559	-0.517	-0.002
4	A	4	GLN	0	0.078	0.074	7.166	0.035	0.035	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.845	0.921	10.010	0.645	0.645	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	-0.002	13.320	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.007	0.005	16.853	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.005	-0.005	19.896	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.494	-0.803	22.945	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.021	0.019	26.620	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.693	-0.803	29.006	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.574	-0.807	32.158	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.001	0.018	26.534	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.024	0.013	24.539	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.005	0.015	28.613	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.803	-0.898	32.218	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.010	-0.036	35.068	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.026	-0.015	37.139	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.036	0.022	38.984	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.011	0.014	39.875	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.004	-0.005	41.275	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.014	-0.014	43.420	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.980	1.002	44.057	0.037	0.037	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.009	0.011	45.849	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.012	-0.017	47.519	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.036	-0.026	48.848	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.936	-0.967	49.167	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.792	0.885	48.372	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.065	-0.019	53.301	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.872	-0.939	55.184	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.077	-0.023	52.757	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.004	-0.030	51.950	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.006	0.006	47.685	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.866	0.946	48.191	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.110	0.052	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.853	-0.924	44.477	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.039	-0.023	46.282	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.033	-0.022	43.781	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.036	0.043	42.433	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.003	0.009	41.633	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.807	0.895	42.595	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	LYS	1	1.007	0.983	38.733	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.032	0.004	42.495	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	NME	0	0.016	0.017	43.807	0.001	0.001	0.000	0.000	0.000	0.000
45	A	51	ACE	0	0.015	-0.008	52.597	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.007	-0.008	50.524	0.000	0.000	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.081	0.032	49.694	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	54	VAL	0	0.054	0.038	44.529	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.027	-0.016	44.744	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.895	-0.938	45.517	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.001	0.010	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.016	-0.010	39.953	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.846	0.931	41.579	0.047	0.047	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.765	-0.809	43.781	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.031	-0.011	42.399	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.055	0.030	40.480	0.002	0.002	0.000	0.000	0.000	0.000
57	A	63	PHE	0	-0.027	0.005	38.806	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	PHE	0	0.001	-0.030	35.221	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.811	0.912	35.268	0.059	0.059	0.000	0.000	0.000	0.000
60	A	66	ASN	0	0.003	0.010	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.071	-0.007	34.963	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.805	-0.877	35.615	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.057	-0.039	29.387	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.056	-0.008	30.028	0.008	0.008	0.000	0.000	0.000	0.000
65	A	71	PRO	0	0.014	-0.010	30.413	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	72	HIS	0	0.054	0.019	27.829	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.028	0.034	26.157	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.006	-0.021	24.684	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.914	-0.941	23.765	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.017	-0.009	21.940	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.012	0.009	20.311	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.933	0.972	18.972	0.076	0.076	0.000	0.000	0.000	0.000
73	A	79	GLN	0	0.042	0.022	18.013	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.001	0.004	16.327	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	ASN	0	0.002	-0.008	14.484	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.961	-0.973	13.584	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.040	-0.011	10.387	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	84	TYR	0	0.014	0.014	9.818	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.829	-0.859	10.653	-0.752	-0.752	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.006	0.002	12.910	0.028	0.028	0.000	0.000	0.000	0.000
81	A	87	TYR	0	0.021	-0.005	13.984	0.010	0.010	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.015	0.005	19.147	0.018	0.018	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.024	0.011	22.914	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.039	-0.024	25.028	0.015	0.015	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.024	0.019	28.850	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	92	ALA	0	-0.077	-0.113	31.945	0.004	0.004	0.000	0.000	0.000	0.000
87	A	93	MET	0	0.176	0.130	34.067	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	ASH	0	-0.065	-0.008	36.059	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.006	0.015	37.361	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	PRO	0	0.046	0.070	38.819	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.066	0.031	39.611	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	SER	0	0.026	0.018	36.424	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.026	0.008	30.021	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	HIS	1	0.839	0.923	33.033	0.068	0.068	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.730	-0.848	34.146	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.789	0.865	31.075	0.085	0.085	0.000	0.000	0.000	0.000
97	A	103	TYR	0	0.048	0.027	29.152	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.878	-0.944	29.727	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	105	TRP	0	-0.017	0.000	28.619	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.039	-0.022	25.693	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.037	-0.014	26.466	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.889	-0.925	28.321	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	109	TYR	0	-0.001	0.011	29.224	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	PHE	0	-0.035	-0.030	23.657	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	PRO	0	0.055	0.045	24.136	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	112	PHE	0	-0.055	-0.027	19.571	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	113	LEU	0	-0.020	-0.005	19.244	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.758	-0.875	17.790	-0.246	-0.246	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.049	0.012	19.989	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.009	0.006	19.509	0.019	0.019	0.000	0.000	0.000	0.000
111	A	117	HIS	1	0.816	0.926	14.608	0.351	0.351	0.000	0.000	0.000	0.000
112	A	118	PHE	0	-0.004	0.011	19.863	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.027	0.015	21.593	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	PHE	0	0.039	0.001	24.506	0.011	0.011	0.000	0.000	0.000	0.000
115	A	121	CYS	0	-0.024	-0.005	26.743	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.005	0.003	28.959	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.888	0.962	29.738	0.096	0.096	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.891	0.924	25.015	0.113	0.113	0.000	0.000	0.000	0.000
119	A	125	ASN	0	0.094	0.071	24.292	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.028	-0.001	24.027	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.015	-0.003	19.668	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	128	LEU	0	0.039	0.032	14.952	0.010	0.010	0.000	0.000	0.000	0.000
123	A	129	ALA	0	-0.047	-0.040	15.262	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	130	ASP	-1	-0.745	-0.846	12.046	-0.465	-0.465	0.000	0.000	0.000	0.000
125	A	131	TYR	0	0.038	0.047	14.153	0.041	0.041	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.034	-0.001	18.252	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.010	0.017	20.935	0.016	0.016	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.592	-0.816	23.910	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.378	-0.734	27.366	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.014	-0.014	30.610	0.010	0.010	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.075	0.033	30.711	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.811	0.883	31.571	0.061	0.061	0.000	0.000	0.000	0.000
133	A	139	GLN	0	-0.016	-0.016	28.116	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	140	LEU	0	0.011	0.022	26.011	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.801	-0.877	26.905	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.056	-0.012	27.769	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.064	0.018	19.002	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.890	-0.961	21.190	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.012	0.007	18.686	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.885	0.948	18.601	0.102	0.102	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.031	-0.048	20.341	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	148	ILE	0	-0.014	0.001	21.368	0.011	0.011	0.000	0.000	0.000	0.000
143	A	149	MET	0	-0.036	-0.022	24.442	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	PHE	0	0.023	0.019	27.140	0.005	0.005	0.000	0.000	0.000	0.000
145	A	151	THR	0	-0.038	-0.009	29.223	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.037	0.022	32.830	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	SER	0	-0.004	-0.032	35.600	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.045	0.016	34.764	0.005	0.005	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.022	-0.009	32.946	0.005	0.005	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.035	0.017	36.224	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	TYR	0	-0.024	-0.007	38.025	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.833	-0.902	33.361	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.021	-0.005	34.163	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ARG	1	0.799	0.898	31.416	0.058	0.058	0.000	0.000	0.000	0.000
155	A	161	PHE	0	-0.022	-0.001	27.477	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.810	-0.901	24.401	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.832	0.906	27.207	0.039	0.039	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.034	0.037	24.940	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	SER	0	-0.054	-0.052	28.329	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.047	0.034	30.229	0.005	0.005	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.060	-0.009	22.524	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.926	0.963	25.522	0.025	0.025	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.755	-0.869	26.316	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.015	0.010	21.944	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.860	0.920	21.574	0.015	0.015	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.008	0.018	21.697	0.009	0.009	0.000	0.000	0.000	0.000
167	A	173	TYR	0	0.055	0.020	19.299	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	PHE	0	0.000	-0.005	16.567	0.001	0.001	0.000	0.000	0.000	0.000
169	A	175	ASN	0	-0.029	-0.025	17.846	0.011	0.011	0.000	0.000	0.000	0.000
170	A	176	SER	0	-0.111	-0.050	19.518	0.014	0.014	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.035	-0.015	16.263	0.006	0.006	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.922	-0.941	14.301	0.002	0.002	0.000	0.000	0.000	0.000
173	A	179	NME	0	-0.031	-0.014	14.976	0.007	0.007	0.000	0.000	0.000	0.000
174	A	300	MG2	2	0.355	1.467	31.777	0.168	0.168	0.000	0.000	0.000	0.000
175	A	301	HOH	0	-0.007	-0.002	32.861	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	302	HOH	0	-0.007	-0.009	36.204	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	303	HOH	0	-0.007	-0.007	29.505	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	304	HOH	0	-0.012	-0.016	33.219	0.002	0.002	0.000	0.000	0.000	0.000
179	A	305	HOH	0	0.004	-0.007	30.526	0.000	0.000	0.000	0.000	0.000	0.000
180	A	306	HOH	0	-0.019	-0.020	35.453	0.001	0.001	0.000	0.000	0.000	0.000
181	A	307	HOH	0	0.013	0.003	21.790	0.005	0.005	0.000	0.000	0.000	0.000
182	A	308	HOH	0	0.008	-0.006	29.992	0.003	0.003	0.000	0.000	0.000	0.000
183	A	309	HOH	0	0.005	-0.008	32.723	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	310	HOH	0	-0.018	-0.020	38.060	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	311	HOH	0	0.010	0.005	18.870	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	313	HOH	0	-0.004	-0.009	32.368	0.000	0.000	0.000	0.000	0.000	0.000
187	A	314	HOH	0	-0.051	-0.073	37.149	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	315	HOH	0	0.017	0.012	17.271	0.006	0.006	0.000	0.000	0.000	0.000
189	A	316	HOH	0	-0.051	-0.035	50.230	0.001	0.001	0.000	0.000	0.000	0.000
190	A	317	HOH	0	-0.027	-0.026	20.308	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	318	HOH	0	-0.060	-0.043	23.971	0.001	0.001	0.000	0.000	0.000	0.000
192	A	319	HOH	0	-0.016	-0.013	30.520	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	320	HOH	0	-0.017	-0.015	23.583	0.003	0.003	0.000	0.000	0.000	0.000
194	A	322	HOH	0	-0.042	-0.030	31.159	0.001	0.001	0.000	0.000	0.000	0.000
195	A	323	HOH	0	0.007	-0.004	38.127	0.001	0.001	0.000	0.000	0.000	0.000
196	A	325	HOH	0	0.039	0.021	34.830	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	326	HOH	0	-0.031	-0.024	40.405	0.001	0.001	0.000	0.000	0.000	0.000
198	A	327	HOH	0	-0.059	-0.066	39.130	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	328	HOH	0	0.004	-0.006	37.457	0.000	0.000	0.000	0.000	0.000	0.000
200	A	329	HOH	0	-0.050	-0.045	15.324	0.013	0.013	0.000	0.000	0.000	0.000
201	A	330	HOH	0	-0.023	-0.025	39.416	0.000	0.000	0.000	0.000	0.000	0.000
202	A	332	HOH	0	-0.003	-0.003	36.217	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	333	HOH	0	-0.022	-0.018	23.573	0.001	0.001	0.000	0.000	0.000	0.000
204	A	334	HOH	0	-0.041	-0.024	28.801	0.001	0.001	0.000	0.000	0.000	0.000
205	A	335	HOH	0	0.031	0.018	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	336	HOH	0	0.020	0.013	44.322	0.000	0.000	0.000	0.000	0.000	0.000
207	A	337	HOH	0	-0.030	-0.021	47.751	0.000	0.000	0.000	0.000	0.000	0.000
208	A	338	HOH	0	-0.053	-0.072	44.814	0.000	0.000	0.000	0.000	0.000	0.000
209	A	339	HOH	0	-0.052	-0.052	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	340	HOH	0	0.030	0.018	22.557	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	341	HOH	0	-0.027	-0.030	41.051	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	342	HOH	0	0.004	0.007	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	343	HOH	0	-0.060	-0.067	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	344	HOH	0	0.015	0.004	51.238	0.000	0.000	0.000	0.000	0.000	0.000
215	A	346	HOH	0	-0.040	-0.023	18.128	0.005	0.005	0.000	0.000	0.000	0.000
216	A	348	HOH	0	-0.002	-0.012	28.462	0.004	0.004	0.000	0.000	0.000	0.000
217	A	349	HOH	0	-0.044	-0.080	12.588	0.015	0.015	0.000	0.000	0.000	0.000
218	A	350	HOH	0	-0.037	-0.049	29.215	0.003	0.003	0.000	0.000	0.000	0.000
219	A	351	HOH	0	0.030	0.023	48.966	0.000	0.000	0.000	0.000	0.000	0.000
220	A	352	HOH	0	-0.024	-0.011	13.599	0.022	0.022	0.000	0.000	0.000	0.000
221	A	353	HOH	0	0.014	-0.001	8.489	-0.060	-0.060	0.000	0.000	0.000	0.000
222	A	354	HOH	0	-0.018	-0.034	39.593	0.000	0.000	0.000	0.000	0.000	0.000
223	A	356	HOH	0	-0.075	-0.059	26.363	0.004	0.004	0.000	0.000	0.000	0.000
224	A	357	HOH	0	-0.055	-0.061	23.471	0.003	0.003	0.000	0.000	0.000	0.000
225	A	360	HOH	0	-0.045	-0.027	23.608	0.004	0.004	0.000	0.000	0.000	0.000
226	A	364	HOH	0	-0.048	-0.024	38.913	0.000	0.000	0.000	0.000	0.000	0.000
227	A	365	HOH	0	0.019	0.040	26.118	0.000	0.000	0.000	0.000	0.000	0.000
228	A	366	HOH	0	0.019	0.015	19.251	0.007	0.007	0.000	0.000	0.000	0.000
229	A	367	HOH	0	-0.049	-0.039	15.764	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	371	HOH	0	-0.023	-0.013	39.937	0.001	0.001	0.000	0.000	0.000	0.000
231	A	372	HOH	0	-0.012	-0.021	16.287	0.002	0.002	0.000	0.000	0.000	0.000
232	A	373	HOH	0	-0.033	-0.022	42.762	0.001	0.001	0.000	0.000	0.000	0.000
233	A	374	HOH	0	0.045	-0.049	33.879	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	376	HOH	0	-0.022	-0.011	39.650	0.001	0.001	0.000	0.000	0.000	0.000
235	A	378	HOH	0	0.059	-0.012	31.230	0.002	0.002	0.000	0.000	0.000	0.000
236	A	380	HOH	0	-0.046	-0.061	9.738	0.053	0.053	0.000	0.000	0.000	0.000
237	A	383	HOH	0	-0.043	-0.029	7.806	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	384	HOH	0	0.044	-0.027	30.769	0.000	0.000	0.000	0.000	0.000	0.000
239	A	385	HOH	0	-0.034	-0.038	32.296	0.001	0.001	0.000	0.000	0.000	0.000
240	A	386	HOH	0	0.022	0.014	51.745	0.000	0.000	0.000	0.000	0.000	0.000
241	A	387	HOH	0	-0.019	0.001	42.043	-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:1:ACE)