FMO DATABASE

FMODB ID: XY962

Calculation Name: 2HX0-A-Xray42

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 2HX0

Chain ID: A

ChEMBL ID:

UniProt ID: Q57K43

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	214
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1346267.122097
FMO2-HF: Nuclear repulsion	1287483.429652
FMO2-HF: Total energy	-58783.692445
FMO2-MP2: Total energy	-58951.011222

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.
0.862	1.973	0.007	-0.505	-0.613	0

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 : 0.018 / q_NPA : -0.001

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].
3	A	6	HIS	0	0.058	0.028	3.845	0.717	1.553	-0.012	-0.411	-0.412
4	A	7	ASN	0	-0.052	-0.038	7.033	0.070	0.070	0.000	0.000	0.000
5	A	8	ALA	0	0.069	0.028	8.896	0.148	0.148	0.000	0.000	0.000
6	A	9	SER	0	-0.004	-0.025	9.295	0.066	0.066	0.000	0.000	0.000
7	A	10	THR	0	-0.012	0.032	11.831	-0.010	-0.010	0.000	0.000	0.000
8	A	11	ALA	0	0.075	0.031	14.981	-0.002	-0.002	0.000	0.000	0.000
9	A	12	ARG	1	0.867	0.936	17.423	-0.068	-0.068	0.000	0.000	0.000
10	A	13	PHE	0	0.000	-0.010	20.238	-0.007	-0.007	0.000	0.000	0.000
11	A	14	TYR	0	0.000	0.016	21.169	0.011	0.011	0.000	0.000	0.000
12	A	15	ALA	0	0.021	0.019	26.009	-0.007	-0.007	0.000	0.000	0.000
13	A	16	LEU	0	-0.032	-0.012	28.224	0.004	0.004	0.000	0.000	0.000
14	A	17	ARG	1	0.910	0.938	31.836	-0.002	-0.002	0.000	0.000	0.000
15	A	18	LEU	0	-0.038	-0.003	32.493	0.002	0.002	0.000	0.000	0.000
16	A	19	LEU	0	-0.003	-0.024	36.170	-0.001	-0.001	0.000	0.000	0.000
17	A	20	PRO	0	-0.002	-0.006	39.819	-0.001	-0.001	0.000	0.000	0.000
18	A	21	GLY	0	0.021	0.016	42.454	0.002	0.002	0.000	0.000	0.000
19	A	22	GLN	0	0.009	0.025	37.140	-0.001	-0.001	0.000	0.000	0.000
20	A	23	GLU	-1	-0.636	-0.789	34.661	-0.015	-0.015	0.000	0.000	0.000
21	A	24	VAL	0	0.021	-0.009	31.642	0.002	0.002	0.000	0.000	0.000
22	A	25	PHE	0	-0.013	-0.003	28.790	0.001	0.001	0.000	0.000	0.000
23	A	26	SER	0	-0.026	-0.025	30.085	0.003	0.003	0.000	0.000	0.000
24	A	27	GLN	0	0.030	0.022	31.170	0.005	0.005	0.000	0.000	0.000
25	A	28	LEU	0	0.012	0.012	27.219	0.003	0.003	0.000	0.000	0.000
26	A	29	HIS	0	0.022	0.020	25.059	0.004	0.004	0.000	0.000	0.000
27	A	30	ALA	0	0.015	0.010	26.634	0.006	0.006	0.000	0.000	0.000
28	A	31	PHE	0	0.028	0.013	25.224	0.007	0.007	0.000	0.000	0.000
29	A	32	VAL	0	-0.006	-0.004	21.476	0.007	0.007	0.000	0.000	0.000
30	A	33	GLN	0	0.020	0.001	22.845	0.008	0.008	0.000	0.000	0.000
31	A	34	GLN	0	-0.005	0.022	24.642	0.005	0.005	0.000	0.000	0.000
32	A	35	ASN	0	-0.044	-0.029	22.767	0.013	0.013	0.000	0.000	0.000
33	A	36	GLN	0	-0.051	-0.025	19.592	0.017	0.017	0.000	0.000	0.000
34	A	37	LEU	0	-0.054	-0.008	18.575	0.013	0.013	0.000	0.000	0.000
35	A	38	ARG	1	0.886	0.919	14.177	-0.099	-0.099	0.000	0.000	0.000
36	A	39	ALA	0	-0.004	-0.001	13.312	-0.020	-0.020	0.000	0.000	0.000
37	A	40	ALA	0	0.044	0.039	15.435	-0.001	-0.001	0.000	0.000	0.000
38	A	41	TRP	0	0.003	-0.009	18.184	-0.017	-0.017	0.000	0.000	0.000
39	A	42	ILE	0	-0.012	0.008	21.244	0.011	0.011	0.000	0.000	0.000
40	A	43	ALA	0	-0.010	0.002	23.639	-0.008	-0.008	0.000	0.000	0.000
41	A	44	GLY	0	0.024	0.009	25.292	-0.002	-0.002	0.000	0.000	0.000
42	A	45	CYS	0	-0.059	-0.022	29.065	0.004	0.004	0.000	0.000	0.000
43	A	46	THR	0	0.089	0.064	31.855	-0.003	-0.003	0.000	0.000	0.000
44	A	47	GLY	0	0.047	0.025	35.637	0.003	0.003	0.000	0.000	0.000
45	A	48	SER	0	0.026	0.039	38.306	-0.001	-0.001	0.000	0.000	0.000
46	A	49	LEU	0	-0.012	-0.007	36.847	0.001	0.001	0.000	0.000	0.000
47	A	50	THR	0	-0.007	-0.002	41.128	0.000	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.790	-0.874	41.690	-0.013	-0.013	0.000	0.000	0.000
49	A	52	VAL	0	-0.001	-0.014	38.263	-0.001	-0.001	0.000	0.000	0.000
50	A	53	ALA	0	0.032	0.011	36.842	0.000	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.016	-0.016	35.131	-0.002	-0.002	0.000	0.000	0.000
52	A	55	ARG	1	0.928	0.985	29.498	0.053	0.053	0.000	0.000	0.000
53	A	56	TYR	0	0.028	0.010	34.670	-0.004	-0.004	0.000	0.000	0.000
54	A	57	ALA	0	0.038	0.001	34.174	-0.001	-0.001	0.000	0.000	0.000
55	A	58	GLY	0	0.006	-0.001	33.906	0.002	0.002	0.000	0.000	0.000
56	A	59	GLN	0	-0.054	0.000	35.318	0.005	0.005	0.000	0.000	0.000
57	A	60	GLU	-1	-0.878	-0.931	34.564	-0.046	-0.046	0.000	0.000	0.000
58	A	61	ALA	0	0.014	0.002	36.752	0.001	0.001	0.000	0.000	0.000
59	A	62	THR	0	0.011	-0.001	36.975	-0.003	-0.003	0.000	0.000	0.000
60	A	63	THR	0	-0.035	-0.010	38.717	0.002	0.002	0.000	0.000	0.000
61	A	64	SER	0	0.017	0.011	40.379	0.000	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.039	-0.021	42.306	0.001	0.001	0.000	0.000	0.000
63	A	66	THR	0	0.033	0.008	43.737	0.000	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.048	-0.025	46.070	0.000	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.045	-0.019	46.373	0.001	0.001	0.000	0.000	0.000
66	A	69	PHE	0	0.016	0.006	41.893	-0.001	-0.001	0.000	0.000	0.000
67	A	70	GLU	-1	-0.808	-0.891	41.311	-0.016	-0.016	0.000	0.000	0.000
68	A	71	VAL	0	-0.007	-0.019	34.619	-0.002	-0.002	0.000	0.000	0.000
69	A	72	ILE	0	-0.013	-0.007	36.218	0.000	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.017	-0.018	31.755	-0.003	-0.003	0.000	0.000	0.000
71	A	74	LEU	0	0.020	0.008	29.008	0.001	0.001	0.000	0.000	0.000
72	A	75	ASN	0	-0.023	-0.016	26.445	-0.002	-0.002	0.000	0.000	0.000
73	A	76	GLY	0	0.054	0.009	23.775	0.001	0.001	0.000	0.000	0.000
74	A	77	THR	0	-0.026	-0.002	18.583	0.002	0.002	0.000	0.000	0.000
75	A	78	LEU	0	0.009	-0.007	20.140	0.004	0.004	0.000	0.000	0.000
76	A	79	GLU	-1	-0.827	-0.887	17.173	-0.067	-0.067	0.000	0.000	0.000
77	A	80	LEU	0	0.018	-0.006	18.307	0.000	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.030	-0.009	19.840	0.004	0.004	0.000	0.000	0.000
79	A	82	GLY	0	0.052	0.037	21.236	-0.005	-0.005	0.000	0.000	0.000
80	A	83	GLU	-1	-0.767	-0.877	21.790	-0.030	-0.030	0.000	0.000	0.000
81	A	84	HIS	-1	0.076	-0.193	22.745	-0.093	-0.093	0.000	0.000	0.000
82	A	85	LEU	0	0.006	0.017	24.363	-0.005	-0.005	0.000	0.000	0.000
83	A	86	HIS	0	0.179	-0.002	27.060	0.001	0.001	0.000	0.000	0.000
84	A	87	LEU	0	0.030	0.013	29.883	0.001	0.001	0.000	0.000	0.000
85	A	88	ALA	0	-0.007	0.005	33.060	-0.001	-0.001	0.000	0.000	0.000
86	A	89	VAL	0	0.006	0.004	35.925	0.002	0.002	0.000	0.000	0.000
87	A	90	SER	0	0.012	0.017	39.171	-0.001	-0.001	0.000	0.000	0.000
88	A	91	ASP	-1	-0.694	-0.847	42.495	-0.022	-0.022	0.000	0.000	0.000
89	A	92	PRO	0	-0.004	-0.017	45.966	0.000	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.031	0.002	48.767	0.001	0.001	0.000	0.000	0.000
91	A	94	GLY	0	0.007	0.014	46.021	-0.001	-0.001	0.000	0.000	0.000
92	A	95	VAL	0	-0.038	-0.003	44.920	-0.002	-0.002	0.000	0.000	0.000
93	A	96	MET	0	0.023	0.014	37.720	0.000	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.002	0.019	40.386	0.000	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.029	0.008	36.288	0.000	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.034	-0.015	34.321	0.000	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.232	0.032	27.197	-0.007	-0.007	0.000	0.000	0.000
98	A	101	MET	0	0.003	0.029	30.051	0.004	0.004	0.000	0.000	0.000
99	A	102	MET	0	0.006	0.014	31.060	-0.004	-0.004	0.000	0.000	0.000
100	A	103	PRO	0	0.031	0.016	32.206	0.001	0.001	0.000	0.000	0.000
101	A	104	GLY	0	0.052	0.050	34.508	0.000	0.000	0.000	0.000	0.000
102	A	105	CYS	0	-0.052	0.020	35.501	0.000	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.012	-0.022	37.225	0.001	0.001	0.000	0.000	0.000
104	A	107	VAL	0	-0.004	0.005	37.410	-0.001	-0.001	0.000	0.000	0.000
105	A	108	ARG	1	0.847	0.955	39.956	0.016	0.016	0.000	0.000	0.000
106	A	109	THR	0	-0.010	-0.022	42.755	0.002	0.002	0.000	0.000	0.000
107	A	110	THR	0	0.020	-0.004	39.048	0.003	0.003	0.000	0.000	0.000
108	A	111	LEU	0	0.030	0.019	33.201	-0.002	-0.002	0.000	0.000	0.000
109	A	112	GLU	-1	-0.971	-0.966	34.442	-0.009	-0.009	0.000	0.000	0.000
110	A	113	LEU	0	0.004	-0.013	29.013	-0.004	-0.004	0.000	0.000	0.000
111	A	114	VAL	0	0.040	0.019	26.031	0.005	0.005	0.000	0.000	0.000
112	A	115	ILE	0	-0.028	-0.017	22.560	-0.007	-0.007	0.000	0.000	0.000
113	A	116	GLY	0	0.025	0.016	21.027	0.009	0.009	0.000	0.000	0.000
114	A	117	GLU	-1	-0.677	-0.828	16.521	0.033	0.033	0.000	0.000	0.000
115	A	118	LEU	0	0.018	-0.001	13.238	0.007	0.007	0.000	0.000	0.000
116	A	119	PRO	0	-0.038	-0.027	12.978	0.009	0.009	0.000	0.000	0.000
117	A	120	ALA	0	0.029	0.030	8.440	0.071	0.071	0.000	0.000	0.000
118	A	121	LEU	0	-0.026	-0.007	7.713	0.025	0.025	0.000	0.000	0.000
119	A	122	THR	0	0.011	0.010	9.592	0.077	0.077	0.000	0.000	0.000
120	A	123	PHE	0	-0.013	0.000	11.097	-0.075	-0.075	0.000	0.000	0.000
121	A	124	SER	0	-0.020	-0.013	12.975	0.037	0.037	0.000	0.000	0.000
122	A	125	ARG	1	0.834	0.894	15.460	0.066	0.066	0.000	0.000	0.000
123	A	126	GLN	0	0.014	0.012	14.468	0.023	0.023	0.000	0.000	0.000
124	A	127	PRO	0	0.048	0.056	17.879	-0.016	-0.016	0.000	0.000	0.000
125	A	128	CYS	0	-0.078	0.040	19.549	-0.024	-0.024	0.000	0.000	0.000
126	A	129	ALA	0	0.025	-0.006	20.916	0.015	0.015	0.000	0.000	0.000
127	A	130	ILE	0	-0.033	-0.028	20.742	0.008	0.008	0.000	0.000	0.000
128	A	131	SER	0	0.004	-0.050	23.672	0.009	0.009	0.000	0.000	0.000
129	A	132	GLY	0	0.038	0.028	24.772	0.010	0.010	0.000	0.000	0.000
130	A	133	TYR	0	-0.030	-0.012	24.702	0.011	0.011	0.000	0.000	0.000
131	A	134	ASP	-1	-0.827	-0.911	21.133	-0.086	-0.086	0.000	0.000	0.000
132	A	135	GLU	-1	-0.788	-0.864	19.234	-0.121	-0.121	0.000	0.000	0.000
133	A	136	LEU	0	-0.009	-0.012	15.291	-0.001	-0.001	0.000	0.000	0.000
134	A	137	HIS	0	0.005	0.019	10.045	-0.053	-0.053	0.000	0.000	0.000
135	A	138	ILE	0	-0.015	-0.034	9.374	0.054	0.054	0.000	0.000	0.000
136	A	139	SER	0	-0.024	-0.016	6.810	-0.143	-0.143	0.000	0.000	0.000
137	A	140	SER	0	0.007	-0.002	3.488	0.133	0.304	0.014	-0.053	-0.132
138	A	141	ARG	1	0.760	0.879	5.482	-0.096	-0.096	0.000	0.000	0.000
139	A	142	LEU	0	-0.039	-0.021	6.335	-0.054	-0.054	0.000	0.000	0.000
140	A	143	NME	0	0.015	0.012	3.564	-0.156	-0.052	0.005	-0.041	-0.069
141	A	201	MG2	2	0.284	1.074	28.034	0.152	0.152	0.000	0.000	0.000
142	A	202	HOH	0	-0.032	-0.034	44.301	0.000	0.000	0.000	0.000	0.000
143	A	203	HOH	0	-0.015	-0.019	24.717	-0.003	-0.003	0.000	0.000	0.000
144	A	204	HOH	0	-0.021	-0.018	38.973	-0.001	-0.001	0.000	0.000	0.000
145	A	205	HOH	0	-0.031	-0.019	20.407	0.000	0.000	0.000	0.000	0.000
146	A	206	HOH	0	-0.013	-0.017	20.440	-0.008	-0.008	0.000	0.000	0.000
147	A	207	HOH	0	-0.036	-0.022	42.519	-0.001	-0.001	0.000	0.000	0.000
148	A	208	HOH	0	-0.030	-0.030	43.438	0.000	0.000	0.000	0.000	0.000
149	A	210	HOH	0	-0.018	-0.018	43.603	0.000	0.000	0.000	0.000	0.000
150	A	211	HOH	0	-0.038	-0.022	30.281	0.000	0.000	0.000	0.000	0.000
151	A	215	HOH	0	-0.028	-0.015	48.715	0.000	0.000	0.000	0.000	0.000
152	A	216	HOH	0	0.027	0.018	15.637	0.012	0.012	0.000	0.000	0.000
153	A	217	HOH	0	0.009	0.017	11.235	0.012	0.012	0.000	0.000	0.000
154	A	218	HOH	0	-0.015	-0.011	45.698	-0.001	-0.001	0.000	0.000	0.000
155	A	221	HOH	0	-0.019	-0.024	34.106	0.000	0.000	0.000	0.000	0.000
156	A	224	HOH	0	-0.010	-0.014	43.431	0.001	0.001	0.000	0.000	0.000
157	A	226	HOH	0	-0.013	-0.014	27.906	-0.003	-0.003	0.000	0.000	0.000
158	A	227	HOH	0	-0.030	-0.022	19.049	0.007	0.007	0.000	0.000	0.000
159	A	228	HOH	0	-0.021	-0.020	34.685	0.001	0.001	0.000	0.000	0.000
160	A	229	HOH	0	-0.002	-0.003	11.752	-0.033	-0.033	0.000	0.000	0.000
161	A	230	HOH	0	-0.039	-0.027	50.842	0.000	0.000	0.000	0.000	0.000
162	A	232	HOH	0	-0.025	-0.033	18.541	0.006	0.006	0.000	0.000	0.000
163	A	233	HOH	0	0.003	-0.011	16.629	0.008	0.008	0.000	0.000	0.000
164	A	234	HOH	0	-0.030	-0.017	48.908	0.000	0.000	0.000	0.000	0.000
165	A	237	HOH	0	0.009	-0.002	11.908	-0.012	-0.012	0.000	0.000	0.000
166	A	238	HOH	0	-0.046	-0.030	30.792	0.001	0.001	0.000	0.000	0.000
167	A	239	HOH	0	-0.029	-0.019	12.660	-0.015	-0.015	0.000	0.000	0.000
168	A	240	HOH	0	-0.003	-0.009	14.827	0.013	0.013	0.000	0.000	0.000
169	A	241	HOH	0	-0.028	-0.023	30.727	0.000	0.000	0.000	0.000	0.000
170	A	242	HOH	0	-0.010	-0.002	21.840	-0.001	-0.001	0.000	0.000	0.000
171	A	243	HOH	0	-0.024	-0.020	45.806	0.000	0.000	0.000	0.000	0.000
172	A	244	HOH	0	0.008	0.010	14.279	-0.030	-0.030	0.000	0.000	0.000
173	A	245	HOH	0	0.022	0.005	40.561	0.000	0.000	0.000	0.000	0.000
174	A	246	HOH	0	-0.033	-0.019	42.998	0.000	0.000	0.000	0.000	0.000
175	A	248	HOH	0	0.027	0.017	39.144	-0.001	-0.001	0.000	0.000	0.000
176	A	251	HOH	0	-0.027	-0.013	30.884	-0.002	-0.002	0.000	0.000	0.000
177	A	252	HOH	0	-0.039	-0.022	28.544	-0.001	-0.001	0.000	0.000	0.000
178	A	253	HOH	0	-0.031	-0.019	24.578	0.005	0.005	0.000	0.000	0.000
179	A	255	HOH	0	-0.018	-0.012	23.893	0.001	0.001	0.000	0.000	0.000
180	A	256	HOH	0	0.018	0.013	18.887	0.010	0.010	0.000	0.000	0.000
181	A	259	HOH	0	-0.006	0.000	27.134	0.001	0.001	0.000	0.000	0.000
182	A	260	HOH	0	0.004	-0.015	25.291	0.002	0.002	0.000	0.000	0.000
183	A	262	HOH	0	-0.062	-0.044	45.499	0.001	0.001	0.000	0.000	0.000
184	A	263	HOH	0	-0.042	-0.026	16.372	-0.008	-0.008	0.000	0.000	0.000
185	A	267	HOH	0	0.004	0.009	44.717	0.000	0.000	0.000	0.000	0.000
186	A	268	HOH	0	0.013	-0.016	17.931	0.004	0.004	0.000	0.000	0.000
187	A	269	HOH	0	-0.030	-0.017	35.152	0.001	0.001	0.000	0.000	0.000
188	A	270	HOH	0	0.014	0.003	31.375	-0.001	-0.001	0.000	0.000	0.000
189	A	271	HOH	0	0.040	0.022	18.512	-0.005	-0.005	0.000	0.000	0.000
190	A	273	HOH	0	-0.036	-0.035	35.066	0.000	0.000	0.000	0.000	0.000
191	A	275	HOH	0	-0.047	-0.023	41.060	0.000	0.000	0.000	0.000	0.000
192	A	276	HOH	0	-0.002	0.001	5.324	0.302	0.302	0.000	0.000	0.000
193	A	279	HOH	0	-0.029	-0.031	32.796	-0.002	-0.002	0.000	0.000	0.000
194	A	281	HOH	0	-0.013	-0.006	42.059	0.000	0.000	0.000	0.000	0.000
195	A	283	HOH	0	-0.032	-0.021	22.252	-0.004	-0.004	0.000	0.000	0.000
196	A	284	HOH	0	-0.041	-0.019	23.049	0.003	0.003	0.000	0.000	0.000
197	A	285	HOH	0	-0.016	-0.010	23.126	0.002	0.002	0.000	0.000	0.000
198	A	286	HOH	0	-0.022	-0.024	34.367	-0.001	-0.001	0.000	0.000	0.000
199	A	289	HOH	0	0.050	0.034	33.025	-0.001	-0.001	0.000	0.000	0.000
200	A	290	HOH	0	-0.038	-0.023	24.033	-0.001	-0.001	0.000	0.000	0.000
201	A	291	HOH	0	-0.035	-0.023	42.320	0.000	0.000	0.000	0.000	0.000
202	A	296	HOH	0	-0.031	-0.016	27.749	0.001	0.001	0.000	0.000	0.000
203	A	297	HOH	0	0.004	-0.001	32.975	-0.001	-0.001	0.000	0.000	0.000
204	A	301	HOH	0	-0.002	0.007	22.930	0.000	0.000	0.000	0.000	0.000
205	A	302	HOH	0	-0.037	-0.021	6.759	0.062	0.062	0.000	0.000	0.000
206	A	303	HOH	0	-0.015	-0.014	17.359	-0.014	-0.014	0.000	0.000	0.000
207	A	306	HOH	0	-0.059	-0.037	23.274	0.002	0.002	0.000	0.000	0.000
208	A	307	HOH	0	-0.040	-0.023	26.689	0.001	0.001	0.000	0.000	0.000
209	A	308	HOH	0	-0.036	-0.022	27.093	-0.001	-0.001	0.000	0.000	0.000
210	A	312	HOH	0	-0.023	-0.019	19.736	0.003	0.003	0.000	0.000	0.000
211	A	313	HOH	0	-0.007	0.004	41.691	0.000	0.000	0.000	0.000	0.000
212	A	314	HOH	0	-0.030	-0.022	25.356	0.000	0.000	0.000	0.000	0.000
213	A	317	HOH	0	-0.050	-0.062	36.902	0.000	0.000	0.000	0.000	0.000
214	A	319	HOH	0	-0.023	-0.032	40.350	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)