FMO DATABASE

FMODB ID: P4J5N

Calculation Name: 2R8E-B-Xray19

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 2R8E

Chain ID: B

ChEMBL ID:

UniProt ID: P67653

Base Structure: X-ray

Registration Date: 2018-06-04

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	200
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1794231.830004
FMO2-HF: Nuclear repulsion	1726650.000253
FMO2-HF: Total energy	-67581.829751
FMO2-MP2: Total energy	-67776.625097

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(B:7:ACE)

Summations of interaction energy for fragment #1(B:7: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.
0.367	0.032	6.845	-3.601	-2.911	-0.023

Interaction energy analysis for fragmet #1(B:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.024

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	B	9	ALA	0	-0.020	-0.001	3.859	1.273	2.008	-0.011	-0.336	-0.389	0.000
4	B	10	THR	0	0.037	-0.006	6.891	0.112	0.112	0.000	0.000	0.000	0.000
5	B	11	CYS	0	-0.007	-0.013	9.638	0.089	0.089	0.000	0.000	0.000	0.000
6	B	12	TYR	0	-0.052	-0.033	11.822	0.081	0.081	0.000	0.000	0.000	0.000
7	B	13	GLY	0	0.011	0.012	9.724	0.094	0.094	0.000	0.000	0.000	0.000
8	B	14	PRO	0	-0.037	-0.012	4.473	-0.171	-0.156	-0.001	-0.006	-0.008	0.000
9	B	15	VAL	0	0.037	0.047	4.448	0.349	0.476	-0.001	-0.045	-0.081	0.000
10	B	16	SER	0	0.048	0.014	2.414	-0.029	-0.585	3.938	-2.121	-1.261	-0.017
11	B	17	ALA	0	0.051	0.011	2.437	-1.128	-1.722	2.857	-1.155	-1.108	-0.005
12	B	18	ASP	-1	-0.888	-0.933	3.504	0.247	0.185	0.063	0.062	-0.064	-0.001
13	B	19	VAL	0	-0.014	-0.008	5.834	-0.165	-0.165	0.000	0.000	0.000	0.000
14	B	20	MET	0	-0.039	-0.012	5.250	0.030	0.030	0.000	0.000	0.000	0.000
15	B	21	ALA	0	0.070	0.031	6.978	0.093	0.093	0.000	0.000	0.000	0.000
16	B	22	LYS	1	0.851	0.935	9.145	0.002	0.002	0.000	0.000	0.000	0.000
17	B	23	ALA	0	-0.002	-0.003	10.158	0.026	0.026	0.000	0.000	0.000	0.000
18	B	24	GLU	-1	-0.941	-0.977	9.460	-0.630	-0.630	0.000	0.000	0.000	0.000
19	B	25	ASN	0	-0.041	-0.023	12.860	0.049	0.049	0.000	0.000	0.000	0.000
20	B	26	ILE	0	-0.043	0.005	14.745	0.036	0.036	0.000	0.000	0.000	0.000
21	B	27	ARG	1	0.872	0.913	17.301	0.158	0.158	0.000	0.000	0.000	0.000
22	B	28	LEU	0	-0.011	0.005	20.648	0.007	0.007	0.000	0.000	0.000	0.000
23	B	29	LEU	0	-0.005	0.000	18.438	0.000	0.000	0.000	0.000	0.000	0.000
24	B	30	ILE	0	-0.030	-0.020	21.235	0.007	0.007	0.000	0.000	0.000	0.000
25	B	31	LEU	0	-0.025	-0.028	21.284	0.000	0.000	0.000	0.000	0.000	0.000
26	B	32	ASP	-1	-0.810	-0.907	24.047	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	33	VAL	0	-0.065	-0.047	25.965	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	34	ASP	-1	-0.842	-0.911	28.005	-0.016	-0.016	0.000	0.000	0.000	0.000
29	B	35	GLY	0	0.113	0.068	27.075	0.003	0.003	0.000	0.000	0.000	0.000
30	B	36	VAL	0	-0.032	0.005	22.061	0.000	0.000	0.000	0.000	0.000	0.000
31	B	37	LEU	0	-0.036	-0.027	24.209	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	38	SER	0	-0.050	-0.042	26.299	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	39	ASP	-1	-0.824	-0.932	27.328	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	40	GLY	0	0.038	0.031	29.192	0.005	0.005	0.000	0.000	0.000	0.000
35	B	41	LEU	0	-0.065	-0.012	30.373	0.004	0.004	0.000	0.000	0.000	0.000
36	B	42	ILE	0	-0.024	-0.014	34.012	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	43	TYR	0	-0.092	-0.017	34.417	0.002	0.002	0.000	0.000	0.000	0.000
38	B	44	MET	0	0.008	-0.005	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	45	GLY	0	0.018	0.019	43.193	0.001	0.001	0.000	0.000	0.000	0.000
40	B	46	ASN	0	-0.029	-0.033	46.619	0.001	0.001	0.000	0.000	0.000	0.000
41	B	47	ASN	0	-0.071	-0.029	49.623	0.001	0.001	0.000	0.000	0.000	0.000
42	B	48	GLY	0	-0.021	-0.002	47.920	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	49	GLU	-1	-0.764	-0.845	44.984	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	50	GLU	-1	-0.760	-0.887	38.717	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	51	LEU	0	-0.065	-0.031	38.853	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	52	LYS	1	0.844	0.896	33.618	0.017	0.017	0.000	0.000	0.000	0.000
47	B	53	ALA	0	-0.003	0.014	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	54	PHE	0	0.051	0.020	29.400	0.000	0.000	0.000	0.000	0.000	0.000
49	B	55	ASN	0	0.005	0.006	25.506	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	56	VAL	0	0.013	-0.012	27.534	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	57	ARG	1	0.958	0.971	22.616	0.089	0.089	0.000	0.000	0.000	0.000
52	B	58	ASP	-1	-0.728	-0.866	22.731	-0.095	-0.095	0.000	0.000	0.000	0.000
53	B	59	GLY	0	-0.026	-0.014	24.161	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	60	TYR	0	-0.044	-0.025	23.404	0.003	0.003	0.000	0.000	0.000	0.000
55	B	61	GLY	0	0.052	0.015	21.681	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	62	ILE	0	0.055	0.019	22.215	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	63	ARG	1	0.875	0.947	24.171	0.079	0.079	0.000	0.000	0.000	0.000
58	B	64	CYS	0	-0.025	-0.013	21.974	0.000	0.000	0.000	0.000	0.000	0.000
59	B	65	ALA	0	0.020	0.027	20.839	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	66	LEU	0	0.015	0.009	22.070	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	67	THR	0	-0.109	-0.045	25.464	0.002	0.002	0.000	0.000	0.000	0.000
62	B	68	SER	0	-0.026	-0.026	21.284	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	69	ASP	-1	-0.930	-0.963	21.796	-0.149	-0.149	0.000	0.000	0.000	0.000
64	B	70	ILE	0	-0.043	-0.002	18.214	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.808	-0.907	22.391	-0.074	-0.074	0.000	0.000	0.000	0.000
66	B	72	VAL	0	-0.022	-0.018	23.212	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	73	ALA	0	-0.001	0.000	25.312	0.007	0.007	0.000	0.000	0.000	0.000
68	B	74	ILE	0	-0.007	0.001	26.240	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	75	ILE	0	0.014	0.010	27.721	0.003	0.003	0.000	0.000	0.000	0.000
70	B	76	THR	0	-0.042	0.007	30.153	0.003	0.003	0.000	0.000	0.000	0.000
71	B	77	GLY	0	0.026	0.000	32.942	0.001	0.001	0.000	0.000	0.000	0.000
72	B	78	ARG	1	0.788	0.864	35.545	0.012	0.012	0.000	0.000	0.000	0.000
73	B	79	LYS	1	0.919	0.974	37.616	0.018	0.018	0.000	0.000	0.000	0.000
74	B	80	ALA	0	0.040	0.012	37.705	0.002	0.002	0.000	0.000	0.000	0.000
75	B	81	LYS	1	0.929	0.968	38.521	0.026	0.026	0.000	0.000	0.000	0.000
76	B	82	LEU	0	0.013	0.016	35.529	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	83	VAL	0	0.022	0.003	32.930	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	84	GLU	-1	-0.808	-0.897	34.649	-0.029	-0.029	0.000	0.000	0.000	0.000
79	B	85	ASP	-1	-0.821	-0.906	36.614	-0.034	-0.034	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.884	0.953	29.026	0.054	0.054	0.000	0.000	0.000	0.000
81	B	87	CYS	0	0.007	0.003	31.924	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	88	ALA	0	0.032	0.023	32.996	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	89	THR	0	-0.092	-0.046	33.181	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	90	LEU	0	-0.086	-0.055	28.029	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	91	GLY	0	0.020	0.032	30.149	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	92	ILE	0	-0.014	0.001	27.742	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	93	THR	0	0.004	-0.014	30.788	0.006	0.006	0.000	0.000	0.000	0.000
88	B	94	HIS	0	-0.015	0.020	29.552	0.010	0.010	0.000	0.000	0.000	0.000
89	B	95	LEU	0	0.008	-0.005	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	96	TYR	0	-0.052	-0.031	31.601	0.002	0.002	0.000	0.000	0.000	0.000
91	B	97	GLN	0	0.009	-0.061	33.705	0.001	0.001	0.000	0.000	0.000	0.000
92	B	98	GLY	0	-0.040	-0.025	36.381	0.001	0.001	0.000	0.000	0.000	0.000
93	B	99	GLN	0	-0.041	-0.024	33.973	0.002	0.002	0.000	0.000	0.000	0.000
94	B	100	SER	0	-0.060	-0.063	33.189	0.001	0.001	0.000	0.000	0.000	0.000
95	B	101	ASN	0	0.114	0.113	33.148	0.000	0.000	0.000	0.000	0.000	0.000
96	B	102	LYS	1	0.979	0.974	28.012	0.007	0.007	0.000	0.000	0.000	0.000
97	B	103	LEU	0	0.032	0.014	27.728	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	104	ILE	0	-0.019	0.001	30.424	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	105	ALA	0	0.040	0.019	31.450	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	106	PHE	0	0.022	0.008	23.927	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	107	SER	0	-0.004	-0.017	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	108	ASP	-1	-0.788	-0.873	30.726	-0.027	-0.027	0.000	0.000	0.000	0.000
103	B	109	LEU	0	-0.043	-0.011	27.293	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	110	LEU	0	-0.005	-0.006	24.782	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	111	GLU	-1	-0.960	-0.964	28.659	-0.021	-0.021	0.000	0.000	0.000	0.000
106	B	112	LYS	1	0.787	0.892	32.097	0.030	0.030	0.000	0.000	0.000	0.000
107	B	113	LEU	0	-0.035	-0.032	27.578	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	114	ALA	0	-0.021	0.008	29.180	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	115	ILE	0	-0.044	-0.012	23.393	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	116	ALA	0	0.028	0.017	22.759	0.008	0.008	0.000	0.000	0.000	0.000
111	B	117	PRO	0	0.032	-0.005	22.389	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	118	GLU	-1	-0.857	-0.941	17.932	-0.037	-0.037	0.000	0.000	0.000	0.000
113	B	119	ASN	0	-0.087	-0.041	17.461	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	120	VAL	0	0.000	0.004	19.425	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	121	ALA	0	0.026	0.008	16.546	0.004	0.004	0.000	0.000	0.000	0.000
116	B	122	TYR	0	-0.059	-0.067	18.155	0.001	0.001	0.000	0.000	0.000	0.000
117	B	123	VAL	0	-0.018	-0.007	17.907	0.005	0.005	0.000	0.000	0.000	0.000
118	B	124	GLY	0	0.047	0.005	20.042	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	125	ASP	-1	-0.781	-0.904	21.355	0.008	0.008	0.000	0.000	0.000	0.000
120	B	126	ASP	-1	-0.774	-0.874	23.814	0.033	0.033	0.000	0.000	0.000	0.000
121	B	127	LEU	0	-0.046	-0.043	25.400	0.001	0.001	0.000	0.000	0.000	0.000
122	B	128	ILE	0	-0.055	-0.032	27.078	0.001	0.001	0.000	0.000	0.000	0.000
123	B	129	ASP	-1	-0.773	-0.866	23.956	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	130	TRP	0	0.033	0.003	18.873	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	131	PRO	0	-0.015	-0.006	23.778	0.000	0.000	0.000	0.000	0.000	0.000
126	B	132	VAL	0	-0.010	-0.007	23.594	0.000	0.000	0.000	0.000	0.000	0.000
127	B	133	MET	0	-0.025	-0.002	18.837	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	134	GLU	-1	-0.977	-0.982	19.800	0.057	0.057	0.000	0.000	0.000	0.000
129	B	135	LYS	1	0.898	0.939	20.959	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	136	VAL	0	-0.081	-0.015	18.100	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	137	GLY	0	0.032	0.033	16.686	0.015	0.015	0.000	0.000	0.000	0.000
132	B	138	LEU	0	-0.049	-0.028	11.297	0.006	0.006	0.000	0.000	0.000	0.000
133	B	139	SER	0	0.002	0.013	14.752	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	140	VAL	0	-0.014	-0.022	14.050	0.010	0.010	0.000	0.000	0.000	0.000
135	B	141	ALA	0	0.013	0.016	16.089	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	142	VAL	0	0.003	-0.008	16.920	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	143	ALA	0	-0.003	0.002	18.110	0.015	0.015	0.000	0.000	0.000	0.000
138	B	144	ASP	-1	-0.833	-0.896	18.981	0.017	0.017	0.000	0.000	0.000	0.000
139	B	145	ALA	0	0.019	0.027	21.148	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	146	HIS	0	0.060	0.030	22.968	0.012	0.012	0.000	0.000	0.000	0.000
141	B	147	PRO	0	0.027	-0.005	23.167	0.007	0.007	0.000	0.000	0.000	0.000
142	B	148	LEU	0	-0.063	-0.038	22.746	0.011	0.011	0.000	0.000	0.000	0.000
143	B	149	LEU	0	-0.021	-0.012	20.658	0.007	0.007	0.000	0.000	0.000	0.000
144	B	150	ILE	0	-0.006	0.004	17.333	0.010	0.010	0.000	0.000	0.000	0.000
145	B	151	PRO	0	-0.041	-0.029	16.948	0.012	0.012	0.000	0.000	0.000	0.000
146	B	152	ARG	1	0.867	0.949	16.975	-0.057	-0.057	0.000	0.000	0.000	0.000
147	B	153	ALA	0	-0.025	0.010	15.737	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	154	ASP	-1	-0.820	-0.905	11.413	0.120	0.120	0.000	0.000	0.000	0.000
149	B	155	TYR	0	-0.092	-0.076	9.202	0.022	0.022	0.000	0.000	0.000	0.000
150	B	156	VAL	0	0.012	0.012	11.783	-0.020	-0.020	0.000	0.000	0.000	0.000
151	B	157	THR	0	-0.080	-0.044	12.988	0.001	0.001	0.000	0.000	0.000	0.000
152	B	158	ARG	1	0.850	0.898	8.448	0.056	0.056	0.000	0.000	0.000	0.000
153	B	159	ILE	0	-0.102	-0.039	15.604	0.013	0.013	0.000	0.000	0.000	0.000
154	B	160	ALA	0	0.058	0.030	18.858	0.003	0.003	0.000	0.000	0.000	0.000
155	B	161	GLY	0	0.069	0.039	21.844	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	162	GLY	0	-0.007	0.006	23.723	0.003	0.003	0.000	0.000	0.000	0.000
157	B	163	ARG	1	0.809	0.880	23.293	0.031	0.031	0.000	0.000	0.000	0.000
158	B	164	GLY	0	-0.012	-0.011	21.600	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	165	ALA	0	0.033	0.034	18.504	-0.018	-0.018	0.000	0.000	0.000	0.000
160	B	166	VAL	0	0.053	0.027	18.072	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	167	ARG	1	0.823	0.907	19.125	0.152	0.152	0.000	0.000	0.000	0.000
162	B	168	GLU	-1	-0.721	-0.821	13.646	-0.127	-0.127	0.000	0.000	0.000	0.000
163	B	169	VAL	0	0.037	0.012	14.572	-0.049	-0.049	0.000	0.000	0.000	0.000
164	B	170	CYS	0	-0.054	-0.020	15.208	-0.027	-0.027	0.000	0.000	0.000	0.000
165	B	171	ASP	-1	-0.806	-0.893	15.013	-0.253	-0.253	0.000	0.000	0.000	0.000
166	B	172	LEU	0	-0.027	-0.008	8.547	-0.071	-0.071	0.000	0.000	0.000	0.000
167	B	173	LEU	0	0.040	0.007	11.916	-0.085	-0.085	0.000	0.000	0.000	0.000
168	B	174	LEU	0	0.001	0.001	14.202	-0.024	-0.024	0.000	0.000	0.000	0.000
169	B	175	LEU	0	-0.045	-0.015	9.336	0.006	0.006	0.000	0.000	0.000	0.000
170	B	176	ALA	0	0.003	-0.004	10.465	-0.060	-0.060	0.000	0.000	0.000	0.000
171	B	177	GLN	0	-0.027	0.006	11.350	0.035	0.035	0.000	0.000	0.000	0.000
172	B	178	GLY	0	-0.029	-0.002	14.093	0.050	0.050	0.000	0.000	0.000	0.000
173	B	179	LYS	1	0.795	0.877	15.700	0.280	0.280	0.000	0.000	0.000	0.000
174	B	180	LEU	0	-0.065	-0.014	14.395	0.034	0.034	0.000	0.000	0.000	0.000
175	B	181	NME	0	-0.003	0.006	17.526	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	202	MG2	2	1.504	1.946	46.159	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	202	HOH	0	-0.049	-0.035	24.406	0.002	0.002	0.000	0.000	0.000	0.000
178	A	205	HOH	0	-0.033	-0.029	49.235	0.000	0.000	0.000	0.000	0.000	0.000
179	A	215	HOH	0	-0.015	0.000	32.136	0.000	0.000	0.000	0.000	0.000	0.000
180	A	226	HOH	0	-0.061	-0.040	30.222	0.002	0.002	0.000	0.000	0.000	0.000
181	A	227	HOH	0	-0.046	-0.031	28.467	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	238	HOH	0	-0.079	-0.057	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	252	HOH	0	-0.056	-0.044	25.655	0.001	0.001	0.000	0.000	0.000	0.000
184	A	260	HOH	0	-0.009	-0.004	26.699	0.000	0.000	0.000	0.000	0.000	0.000
185	A	275	HOH	0	-0.029	-0.020	53.574	0.000	0.000	0.000	0.000	0.000	0.000
186	A	289	HOH	0	0.040	0.021	35.379	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	305	HOH	0	-0.056	-0.047	48.943	0.000	0.000	0.000	0.000	0.000	0.000
188	A	346	HOH	0	0.020	0.025	28.427	0.001	0.001	0.000	0.000	0.000	0.000
189	A	361	HOH	0	0.019	0.014	30.007	0.000	0.000	0.000	0.000	0.000	0.000
190	A	396	HOH	0	0.016	0.011	52.737	0.000	0.000	0.000	0.000	0.000	0.000
191	A	403	HOH	0	-0.036	-0.023	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	434	HOH	0	0.030	0.025	38.497	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	449	HOH	0	-0.020	-0.025	35.433	0.000	0.000	0.000	0.000	0.000	0.000
194	A	452	HOH	0	-0.037	-0.024	23.933	0.002	0.002	0.000	0.000	0.000	0.000
195	A	455	HOH	0	0.024	0.027	53.214	0.000	0.000	0.000	0.000	0.000	0.000
196	B	215	HOH	0	-0.017	-0.018	46.485	0.000	0.000	0.000	0.000	0.000	0.000
197	B	351	HOH	0	0.164	0.019	47.841	0.000	0.000	0.000	0.000	0.000	0.000
198	B	352	HOH	0	0.169	0.020	47.444	0.001	0.001	0.000	0.000	0.000	0.000
199	B	353	HOH	0	0.163	0.016	46.300	0.001	0.001	0.000	0.000	0.000	0.000
200	B	363	HOH	0	-0.056	-0.026	28.500	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ACE)