FMO DATABASE

FMODB ID: XNN4Q

Calculation Name: 2F46-A-Xray23

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 2F46

Chain ID: A

ChEMBL ID:

UniProt ID: A1KVD0

Base Structure: X-ray

Registration Date: 2018-06-07

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	249
LigandCharge	CL-=-1,CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1688181.774322
FMO2-HF: Nuclear repulsion	1622789.95573
FMO2-HF: Total energy	-65391.818592
FMO2-MP2: Total energy	-65578.487598

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:13:ACE)

Summations of interaction energy for fragment #1(A:13: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.
6.425	1.975	5.161	1.184	-1.896	-0.011

Interaction energy analysis for fragmet #1(A:13:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.015

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	15	ALA	0	0.035	0.023	3.575	0.322	1.643	-0.012	-0.667	-0.643	-0.001
4	A	16	ILE	0	0.033	0.045	5.603	0.395	0.395	0.000	0.000	0.000	0.000
5	A	17	LEU	0	-0.041	-0.004	7.658	-0.184	-0.184	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.902	0.975	10.445	0.394	0.394	0.000	0.000	0.000	0.000
7	A	19	LEU	0	0.010	0.009	14.136	0.007	0.007	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.822	-0.882	16.733	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	21	GLU	-1	-0.960	-0.984	18.713	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	22	HIS	0	-0.012	-0.002	20.019	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	23	LEU	0	-0.002	0.010	17.103	0.008	0.008	0.000	0.000	0.000	0.000
12	A	24	TYR	0	0.012	-0.024	11.500	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	25	ILE	0	-0.010	-0.006	12.136	0.061	0.061	0.000	0.000	0.000	0.000
14	A	26	SER	0	0.046	0.007	8.378	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	27	PRO	0	-0.015	0.005	7.207	0.039	0.039	0.000	0.000	0.000	0.000
16	A	28	GLN	0	-0.011	0.011	9.812	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.002	0.030	9.116	0.096	0.096	0.000	0.000	0.000	0.000
18	A	30	THR	0	-0.016	-0.020	8.167	0.041	0.041	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.959	0.978	10.545	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	32	ALA	0	0.014	0.020	8.040	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	33	ASP	-1	-0.724	-0.839	5.919	0.275	0.275	0.000	0.000	0.000	0.000
22	A	34	ALA	0	-0.010	-0.001	8.227	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.859	-0.913	9.355	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	36	GLN	0	-0.007	-0.041	5.344	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.014	-0.011	9.012	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	38	ALA	0	0.023	0.015	11.403	0.000	0.000	0.000	0.000	0.000	0.000
27	A	39	GLN	0	0.021	0.039	10.636	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.063	-0.020	9.646	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.049	0.042	13.574	0.023	0.023	0.000	0.000	0.000	0.000
30	A	42	ILE	0	-0.047	-0.016	13.046	0.021	0.021	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.945	0.983	16.201	0.127	0.127	0.000	0.000	0.000	0.000
32	A	44	THR	0	0.009	-0.008	18.743	0.024	0.024	0.000	0.000	0.000	0.000
33	A	45	ILE	0	0.001	0.011	14.212	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	46	ILE	0	0.007	0.002	17.365	0.014	0.014	0.000	0.000	0.000	0.000
35	A	47	CYS	0	-0.027	0.021	17.097	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	48	ASN	0	-0.014	-0.029	17.773	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.771	0.839	14.925	-0.162	-0.162	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.036	0.016	19.484	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	51	ASP	-1	-0.755	-0.858	20.971	0.082	0.082	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.805	0.881	21.269	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.725	-0.816	19.552	0.085	0.085	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.829	-0.886	16.045	0.253	0.253	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.811	-0.905	19.981	0.121	0.121	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.095	-0.039	15.434	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	57	GLN	0	-0.088	-0.033	15.877	0.031	0.031	0.000	0.000	0.000	0.000
46	A	58	PRO	0	0.005	0.010	13.942	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.703	-0.814	17.163	0.086	0.086	0.000	0.000	0.000	0.000
48	A	60	PHE	0	-0.005	-0.019	17.818	0.001	0.001	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.037	0.017	19.715	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	62	GLN	0	0.029	0.013	18.092	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	63	ILE	0	-0.024	-0.013	13.563	0.004	0.004	0.000	0.000	0.000	0.000
52	A	64	LYS	1	0.896	0.949	16.821	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	65	GLN	0	-0.034	-0.008	19.474	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	66	TRP	0	-0.038	-0.024	14.502	0.007	0.007	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.063	0.013	12.597	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.846	-0.898	16.561	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	69	GLN	0	-0.066	-0.016	18.472	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	70	ALA	0	-0.032	-0.007	14.721	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	GLY	0	0.021	0.018	16.657	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.028	-0.001	16.075	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.033	-0.010	19.160	0.015	0.015	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.023	0.028	21.756	0.009	0.009	0.000	0.000	0.000	0.000
63	A	75	PHE	0	0.009	-0.010	17.928	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	76	HIS	0	-0.008	0.007	21.192	0.011	0.011	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.009	0.016	21.289	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	78	GLN	0	-0.011	-0.013	22.084	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.021	0.039	22.399	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.043	0.023	22.203	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.062	0.012	22.719	0.007	0.007	0.000	0.000	0.000	0.000
70	A	82	ALA	0	0.039	0.002	21.843	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.920	0.976	23.777	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.731	-0.839	27.152	0.021	0.021	0.000	0.000	0.000	0.000
73	A	85	ILE	0	-0.058	0.004	23.096	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	86	GLN	0	-0.004	-0.007	27.674	0.000	0.000	0.000	0.000	0.000	0.000
75	A	87	LYS	1	0.979	0.966	29.821	0.023	0.023	0.000	0.000	0.000	0.000
76	A	88	HIS	0	-0.035	-0.016	31.215	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	89	ASP	-1	-0.667	-0.778	26.655	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	90	VAL	0	-0.014	0.002	26.659	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.769	-0.879	27.469	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	92	THR	0	0.033	0.030	26.865	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.020	0.000	19.306	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	94	ARG	1	0.904	0.937	24.902	0.039	0.039	0.000	0.000	0.000	0.000
83	A	95	GLN	0	-0.025	-0.005	26.845	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.002	0.010	23.989	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	97	ILE	0	0.044	0.018	21.079	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.021	-0.015	24.288	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	99	GLN	0	-0.055	-0.015	27.662	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	ALA	0	-0.045	-0.001	23.038	0.004	0.004	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.926	-0.947	23.459	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	102	TYR	0	-0.057	0.009	21.180	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	103	PRO	0	0.001	0.000	16.818	0.005	0.005	0.000	0.000	0.000	0.000
92	A	104	VAL	0	0.028	-0.002	18.111	0.010	0.010	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.020	0.001	10.845	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	106	ALA	0	-0.020	-0.012	14.894	0.034	0.034	0.000	0.000	0.000	0.000
95	A	107	TYR	0	0.043	-0.023	12.302	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	108	CYM	-1	-0.856	-0.824	13.630	0.052	0.052	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.937	0.967	13.369	-0.207	-0.207	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.017	-0.029	11.937	0.045	0.045	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.146	0.066	12.097	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	112	THR	0	-0.024	-0.029	13.895	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	113	ARG	1	0.791	0.829	17.111	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.010	0.019	16.295	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	115	SER	0	0.008	0.000	16.076	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	116	LEU	0	0.009	0.004	18.691	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	117	LEU	0	-0.028	0.006	21.361	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	TRP	0	-0.020	-0.016	20.744	0.003	0.003	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.028	-0.002	22.419	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	PHE	0	0.036	-0.004	24.009	0.002	0.002	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.831	0.946	26.387	0.051	0.051	0.000	0.000	0.000	0.000
110	A	122	ARG	1	0.900	0.941	24.164	0.083	0.083	0.000	0.000	0.000	0.000
111	A	123	ALA	0	0.017	0.015	27.628	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.013	0.007	29.860	0.002	0.002	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.859	-0.893	29.331	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.007	0.027	32.231	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	127	MET	0	-0.041	0.002	25.199	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	128	PRO	0	0.011	0.008	29.471	0.004	0.004	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.070	0.017	27.524	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	130	ASP	-1	-0.838	-0.916	26.306	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.797	-0.872	25.044	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	132	ILE	0	-0.029	-0.008	23.252	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	133	ILE	0	-0.023	-0.004	21.756	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	134	ARG	1	0.863	0.924	20.413	0.127	0.127	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.895	0.933	19.399	0.116	0.116	0.000	0.000	0.000	0.000
124	A	136	ALA	0	0.049	0.027	17.378	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	137	GLN	0	-0.007	0.008	14.640	0.010	0.010	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.000	0.011	14.710	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.003	0.015	12.740	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.026	0.016	10.955	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.041	-0.006	11.957	0.071	0.071	0.000	0.000	0.000	0.000
130	A	142	ASN	0	0.068	0.040	14.738	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.023	-0.019	17.771	0.021	0.021	0.000	0.000	0.000	0.000
132	A	144	GLU	-1	-0.789	-0.903	21.005	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	145	ASN	0	-0.026	-0.006	22.228	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	146	PHE	0	-0.048	-0.029	21.152	0.006	0.006	0.000	0.000	0.000	0.000
135	A	147	ARG	1	0.861	0.924	25.796	0.031	0.031	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.893	-0.951	27.778	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	149	ARG	1	0.865	0.926	26.610	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.013	-0.007	24.241	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.905	-0.958	28.778	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	152	ASN	0	0.008	-0.004	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	153	ALA	0	-0.084	-0.018	30.486	0.001	0.001	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.848	0.958	32.583	0.035	0.035	0.000	0.000	0.000	0.000
143	A	155	NME	0	-0.008	-0.005	34.062	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	CL-	-1	-0.859	-0.912	25.012	0.047	0.047	0.000	0.000	0.000	0.000
145	A	157	HOH	0	0.044	0.020	17.224	0.007	0.007	0.000	0.000	0.000	0.000
146	A	159	HOH	0	-0.006	-0.010	19.133	0.006	0.006	0.000	0.000	0.000	0.000
147	A	160	HOH	0	0.001	0.004	16.886	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	HOH	0	-0.011	-0.014	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	HOH	0	-0.045	-0.036	25.372	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	163	HOH	0	-0.011	-0.005	7.130	0.035	0.035	0.000	0.000	0.000	0.000
151	A	164	HOH	0	-0.014	-0.022	18.529	0.008	0.008	0.000	0.000	0.000	0.000
152	A	166	HOH	0	0.026	0.014	26.460	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	169	HOH	0	-0.016	-0.026	19.720	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	170	HOH	0	-0.048	-0.042	29.224	0.001	0.001	0.000	0.000	0.000	0.000
155	A	171	HOH	0	-0.002	-0.002	25.683	0.001	0.001	0.000	0.000	0.000	0.000
156	A	172	HOH	0	0.046	0.028	25.380	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	174	HOH	0	-0.006	-0.007	19.012	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	175	HOH	0	-0.053	-0.042	16.815	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	176	HOH	0	-0.036	-0.030	13.945	0.018	0.018	0.000	0.000	0.000	0.000
160	A	177	HOH	0	-0.044	-0.035	23.341	0.001	0.001	0.000	0.000	0.000	0.000
161	A	178	HOH	0	0.010	0.001	11.440	0.052	0.052	0.000	0.000	0.000	0.000
162	A	179	HOH	0	-0.015	-0.023	6.427	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	181	HOH	0	-0.038	-0.039	22.866	0.002	0.002	0.000	0.000	0.000	0.000
164	A	182	HOH	0	0.006	-0.008	23.392	0.002	0.002	0.000	0.000	0.000	0.000
165	A	183	HOH	0	-0.012	-0.004	16.660	0.008	0.008	0.000	0.000	0.000	0.000
166	A	184	HOH	0	-0.055	-0.044	13.778	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	185	HOH	0	-0.017	-0.009	8.986	0.046	0.046	0.000	0.000	0.000	0.000
168	A	186	HOH	0	-0.006	-0.017	26.156	0.003	0.003	0.000	0.000	0.000	0.000
169	A	187	HOH	0	-0.008	0.007	5.945	-0.216	-0.216	0.000	0.000	0.000	0.000
170	A	188	HOH	0	-0.053	-0.044	22.931	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	HOH	0	-0.002	-0.011	25.995	0.002	0.002	0.000	0.000	0.000	0.000
172	A	190	HOH	0	-0.021	-0.024	17.417	0.007	0.007	0.000	0.000	0.000	0.000
173	A	192	HOH	0	-0.013	-0.021	20.317	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	HOH	0	0.013	0.015	14.444	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	194	HOH	0	-0.048	-0.050	18.996	0.008	0.008	0.000	0.000	0.000	0.000
176	A	195	HOH	0	0.026	0.022	24.808	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	HOH	0	-0.057	-0.043	15.130	0.007	0.007	0.000	0.000	0.000	0.000
178	A	197	HOH	0	-0.015	-0.009	25.251	0.003	0.003	0.000	0.000	0.000	0.000
179	A	198	HOH	0	-0.009	-0.007	4.796	0.115	0.126	-0.001	-0.001	-0.009	0.000
180	A	199	HOH	0	0.027	0.026	34.430	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	HOH	0	-0.029	-0.031	23.271	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	201	HOH	0	0.060	0.042	30.729	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	HOH	0	-0.044	-0.025	21.790	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	207	HOH	0	-0.035	-0.043	5.833	-0.099	-0.099	0.000	0.000	0.000	0.000
185	A	208	HOH	0	-0.044	-0.034	26.435	0.000	0.000	0.000	0.000	0.000	0.000
186	A	209	HOH	0	-0.024	-0.027	13.195	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	210	HOH	0	0.039	0.023	22.204	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	211	HOH	0	0.004	0.005	24.621	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	HOH	0	-0.005	-0.009	26.337	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	220	HOH	0	0.034	0.018	24.482	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	221	HOH	0	-0.070	-0.056	10.363	0.034	0.034	0.000	0.000	0.000	0.000
192	A	223	HOH	0	-0.040	-0.026	6.638	0.040	0.040	0.000	0.000	0.000	0.000
193	A	224	HOH	0	-0.039	-0.028	9.628	0.042	0.042	0.000	0.000	0.000	0.000
194	A	227	HOH	0	-0.032	-0.020	24.409	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	228	HOH	0	-0.040	-0.033	31.295	0.002	0.002	0.000	0.000	0.000	0.000
196	A	231	HOH	0	-0.061	-0.040	30.262	0.000	0.000	0.000	0.000	0.000	0.000
197	A	232	HOH	0	-0.001	0.001	19.762	0.002	0.002	0.000	0.000	0.000	0.000
198	A	233	HOH	0	-0.030	-0.019	24.255	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	234	HOH	0	-0.004	0.005	23.819	0.003	0.003	0.000	0.000	0.000	0.000
200	A	235	HOH	0	0.030	0.022	27.339	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	236	HOH	0	-0.024	-0.033	9.019	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	237	HOH	0	-0.030	-0.019	12.866	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	238	HOH	0	-0.040	-0.035	18.933	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	239	HOH	0	-0.014	-0.035	28.842	0.000	0.000	0.000	0.000	0.000	0.000
205	A	240	HOH	0	-0.036	-0.012	2.523	5.953	0.017	5.173	1.937	-1.174	-0.010
206	A	241	HOH	0	-0.020	-0.025	30.276	0.000	0.000	0.000	0.000	0.000	0.000
207	A	242	HOH	0	0.024	0.016	12.671	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	244	HOH	0	0.013	0.010	31.795	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	246	HOH	0	-0.026	-0.018	26.018	0.002	0.002	0.000	0.000	0.000	0.000
210	A	247	HOH	0	0.009	-0.018	28.579	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	248	HOH	0	-0.047	-0.027	23.482	0.003	0.003	0.000	0.000	0.000	0.000
212	A	250	HOH	0	-0.064	-0.046	27.039	0.000	0.000	0.000	0.000	0.000	0.000
213	A	255	HOH	0	0.039	0.042	13.920	0.012	0.012	0.000	0.000	0.000	0.000
214	A	259	HOH	0	0.013	0.017	27.332	0.002	0.002	0.000	0.000	0.000	0.000
215	A	262	HOH	0	-0.005	0.000	26.944	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	265	HOH	0	-0.003	-0.013	9.478	0.065	0.065	0.000	0.000	0.000	0.000
217	A	268	HOH	0	-0.008	-0.003	10.558	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	270	HOH	0	0.014	0.021	13.533	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	271	HOH	0	-0.021	-0.017	28.146	0.001	0.001	0.000	0.000	0.000	0.000
220	A	272	HOH	0	-0.012	-0.025	24.029	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	277	HOH	0	-0.022	-0.005	29.620	0.001	0.001	0.000	0.000	0.000	0.000
222	A	278	HOH	0	-0.048	-0.036	30.948	0.000	0.000	0.000	0.000	0.000	0.000
223	A	280	HOH	0	0.013	0.018	8.806	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	285	HOH	0	-0.026	-0.023	31.211	0.002	0.002	0.000	0.000	0.000	0.000
225	A	286	HOH	0	-0.026	-0.012	17.575	0.006	0.006	0.000	0.000	0.000	0.000
226	A	287	HOH	0	-0.064	-0.049	12.062	0.017	0.017	0.000	0.000	0.000	0.000
227	A	288	HOH	0	0.017	0.002	18.603	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	292	HOH	0	-0.028	-0.028	27.272	0.000	0.000	0.000	0.000	0.000	0.000
229	A	301	HOH	0	-0.031	-0.041	28.860	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	304	HOH	0	0.013	0.010	34.071	0.001	0.001	0.000	0.000	0.000	0.000
231	A	308	HOH	0	-0.039	-0.030	15.609	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	309	HOH	0	-0.045	-0.038	33.950	0.001	0.001	0.000	0.000	0.000	0.000
233	A	313	HOH	0	-0.044	-0.032	29.782	0.000	0.000	0.000	0.000	0.000	0.000
234	A	314	HOH	0	-0.016	-0.015	12.618	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	317	HOH	0	-0.025	-0.025	8.678	0.023	0.023	0.000	0.000	0.000	0.000
236	A	318	HOH	0	-0.034	-0.018	24.547	0.005	0.005	0.000	0.000	0.000	0.000
237	A	323	HOH	0	0.043	0.016	17.641	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	324	HOH	0	-0.003	-0.007	20.915	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	325	HOH	0	-0.043	-0.023	3.958	0.191	0.345	0.001	-0.085	-0.070	0.000
240	A	326	HOH	0	-0.061	-0.068	30.884	0.000	0.000	0.000	0.000	0.000	0.000
241	A	327	HOH	0	-0.065	-0.058	21.522	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	329	HOH	0	-0.032	-0.005	30.067	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	330	HOH	0	-0.035	-0.021	15.634	0.010	0.010	0.000	0.000	0.000	0.000
244	A	334	HOH	0	-0.027	-0.039	33.220	0.000	0.000	0.000	0.000	0.000	0.000
245	A	335	HOH	0	0.051	0.028	19.210	0.001	0.001	0.000	0.000	0.000	0.000
246	A	338	HOH	0	-0.030	-0.018	25.291	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	342	HOH	0	-0.040	-0.030	21.708	0.000	0.000	0.000	0.000	0.000	0.000
248	A	344	HOH	0	-0.047	-0.043	25.010	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	238	HOH	0	0.017	0.005	6.341	-0.166	-0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ACE)