FMO DATABASE

FMODB ID: XQV4Y

Calculation Name: 1R26-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R26

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NG23

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	207
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1182313.253998
FMO2-HF: Nuclear repulsion	1128896.402187
FMO2-HF: Total energy	-53416.851811
FMO2-MP2: Total energy	-53566.248352

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:-8:ACE)

Summations of interaction energy for fragment #1(A:-8: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.
-0.031000000000002	-0.965	3.531	-1.482	-1.112	-0.011

Interaction energy analysis for fragmet #1(A:-8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.008

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	-6	ARG	1	0.876	0.936	3.834	1.879	2.592	-0.011	-0.335	-0.366	0.000
4	A	-5	MET	0	-0.006	0.005	7.079	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	-4	ARG	1	0.994	1.000	10.393	0.622	0.622	0.000	0.000	0.000	0.000
6	A	-3	ALA	0	-0.036	-0.022	12.518	0.062	0.062	0.000	0.000	0.000	0.000
7	A	-2	ARG	1	0.869	0.914	13.087	0.221	0.221	0.000	0.000	0.000	0.000
8	A	-1	TYR	0	0.067	0.051	16.035	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	0	PRO	0	0.034	0.022	16.030	0.002	0.002	0.000	0.000	0.000	0.000
10	A	1	SER	0	-0.005	0.006	16.290	0.026	0.026	0.000	0.000	0.000	0.000
11	A	2	VAL	0	0.018	0.017	16.027	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	3	VAL	0	-0.028	-0.001	12.108	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	4	ASP	-1	-0.778	-0.846	15.481	0.012	0.012	0.000	0.000	0.000	0.000
14	A	5	VAL	0	-0.013	-0.005	15.147	0.002	0.002	0.000	0.000	0.000	0.000
15	A	6	TYR	0	-0.004	-0.026	17.326	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	7	SER	0	0.036	0.021	16.718	0.006	0.006	0.000	0.000	0.000	0.000
17	A	8	VAL	0	0.049	0.018	16.989	0.021	0.021	0.000	0.000	0.000	0.000
18	A	9	GLU	-1	-0.727	-0.824	13.728	0.349	0.349	0.000	0.000	0.000	0.000
19	A	10	GLN	0	-0.033	-0.020	12.650	0.055	0.055	0.000	0.000	0.000	0.000
20	A	11	PHE	0	0.037	0.007	12.015	0.056	0.056	0.000	0.000	0.000	0.000
21	A	12	ARG	1	0.886	0.932	12.229	-0.402	-0.402	0.000	0.000	0.000	0.000
22	A	13	ASN	0	-0.001	0.003	8.590	0.157	0.157	0.000	0.000	0.000	0.000
23	A	14	ILE	0	-0.021	-0.002	7.931	0.248	0.248	0.000	0.000	0.000	0.000
24	A	15	MET	0	-0.021	-0.006	8.571	0.127	0.127	0.000	0.000	0.000	0.000
25	A	16	SER	0	-0.007	-0.011	8.744	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.893	-0.944	4.160	1.186	1.236	0.001	-0.054	0.003	0.000
27	A	18	ASP	-1	-0.834	-0.909	3.861	0.119	0.106	0.001	-0.053	0.066	0.000
28	A	19	ILE	0	-0.070	-0.037	4.080	-0.658	-0.593	0.000	-0.022	-0.042	0.000
29	A	20	LEU	0	-0.047	-0.011	6.631	0.079	0.079	0.000	0.000	0.000	0.000
30	A	21	THR	0	0.013	-0.002	9.216	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	22	VAL	0	-0.010	-0.006	11.722	0.012	0.012	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.015	0.015	15.357	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	24	TRP	0	-0.003	-0.016	16.952	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	25	PHE	0	0.028	0.014	19.805	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	26	THR	0	-0.002	-0.042	22.957	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	27	ALA	0	0.077	0.043	25.721	0.004	0.004	0.000	0.000	0.000	0.000
37	A	28	VAL	0	0.041	0.044	28.553	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	29	TRP	0	-0.005	-0.002	30.550	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	30	CYS	0	0.018	0.044	30.942	0.003	0.003	0.000	0.000	0.000	0.000
40	A	31	GLY	0	0.040	0.022	32.439	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	32	PRO	0	0.085	0.017	31.920	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	33	CYS	0	-0.053	-0.011	27.775	0.000	0.000	0.000	0.000	0.000	0.000
43	A	34	LYS	1	1.058	1.047	28.791	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	35	THR	0	-0.090	-0.066	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	36	ILE	0	-0.013	-0.009	25.792	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.916	-0.954	26.224	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	38	ARG	1	1.009	1.004	25.739	0.022	0.022	0.000	0.000	0.000	0.000
48	A	39	PRO	0	-0.026	-0.015	26.480	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	40	MET	0	0.034	0.025	20.514	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	41	GLU	-1	-0.855	-0.895	21.672	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	42	LYS	1	0.966	0.994	22.088	0.026	0.026	0.000	0.000	0.000	0.000
52	A	43	ILE	0	-0.050	-0.025	19.542	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	44	ALA	0	0.019	0.005	17.655	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	45	TYR	0	-0.021	-0.013	17.597	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	46	GLU	-1	-0.796	-0.863	19.556	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	47	PHE	0	-0.037	0.000	16.193	0.005	0.005	0.000	0.000	0.000	0.000
57	A	48	PRO	0	0.074	0.044	14.861	0.000	0.000	0.000	0.000	0.000	0.000
58	A	49	THR	0	-0.027	-0.022	11.253	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.008	0.007	10.419	0.016	0.016	0.000	0.000	0.000	0.000
60	A	51	LYS	1	0.808	0.918	7.131	-0.219	-0.219	0.000	0.000	0.000	0.000
61	A	52	PHE	0	-0.012	-0.011	11.599	0.059	0.059	0.000	0.000	0.000	0.000
62	A	53	ALA	0	0.024	0.007	13.359	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	54	LYS	1	0.886	0.946	15.293	0.011	0.011	0.000	0.000	0.000	0.000
64	A	55	VAL	0	0.011	-0.004	18.345	0.001	0.001	0.000	0.000	0.000	0.000
65	A	56	ASP	-1	-0.748	-0.857	20.641	0.032	0.032	0.000	0.000	0.000	0.000
66	A	57	ALA	0	0.030	-0.006	24.132	0.007	0.007	0.000	0.000	0.000	0.000
67	A	58	ASP	-1	-0.743	-0.806	26.160	0.042	0.042	0.000	0.000	0.000	0.000
68	A	59	ASN	0	-0.044	-0.021	25.124	0.000	0.000	0.000	0.000	0.000	0.000
69	A	60	ASN	0	-0.021	0.006	21.246	0.011	0.011	0.000	0.000	0.000	0.000
70	A	61	SER	0	0.076	0.027	23.771	0.014	0.014	0.000	0.000	0.000	0.000
71	A	62	GLU	-1	-0.760	-0.868	23.236	0.130	0.130	0.000	0.000	0.000	0.000
72	A	63	ILE	0	-0.019	-0.007	18.271	0.012	0.012	0.000	0.000	0.000	0.000
73	A	64	VAL	0	0.007	0.006	21.743	0.009	0.009	0.000	0.000	0.000	0.000
74	A	65	SER	0	-0.010	0.016	24.571	0.003	0.003	0.000	0.000	0.000	0.000
75	A	66	LYS	1	0.855	0.919	20.038	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	67	CYS	0	-0.080	-0.032	20.084	0.016	0.016	0.000	0.000	0.000	0.000
77	A	68	ARG	1	0.930	0.977	22.678	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	69	VAL	0	-0.009	-0.001	23.304	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	70	LEU	0	0.009	0.007	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	71	GLN	0	-0.001	0.008	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	72	LEU	0	0.025	0.050	26.523	0.006	0.006	0.000	0.000	0.000	0.000
82	A	73	PRO	0	-0.008	-0.012	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	74	THR	0	0.000	-0.015	23.129	0.000	0.000	0.000	0.000	0.000	0.000
84	A	75	PHE	0	-0.032	-0.018	20.397	0.001	0.001	0.000	0.000	0.000	0.000
85	A	76	ILE	0	0.011	0.004	17.622	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	77	ILE	0	-0.013	-0.007	15.261	0.005	0.005	0.000	0.000	0.000	0.000
87	A	78	ALA	0	0.017	0.000	13.054	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	79	ARG	1	0.904	0.928	7.044	-0.426	-0.426	0.000	0.000	0.000	0.000
89	A	80	SER	0	-0.013	0.010	8.045	0.008	0.008	0.000	0.000	0.000	0.000
90	A	81	GLY	0	0.024	0.024	9.069	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	82	LYS	1	0.929	0.990	12.106	-0.355	-0.355	0.000	0.000	0.000	0.000
92	A	83	MET	0	0.011	0.013	14.461	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	84	LEU	0	0.003	-0.003	13.524	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	85	GLY	0	0.045	0.013	17.712	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	86	HIS	0	-0.009	0.002	19.805	0.011	0.011	0.000	0.000	0.000	0.000
96	A	87	VAL	0	-0.015	-0.001	22.284	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	88	ILE	0	0.006	0.005	24.640	0.001	0.001	0.000	0.000	0.000	0.000
98	A	89	GLY	0	0.097	0.049	27.484	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	90	ALA	0	0.003	0.002	27.644	0.001	0.001	0.000	0.000	0.000	0.000
100	A	91	ASN	0	-0.031	-0.012	27.825	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	92	PRO	0	0.084	0.034	25.117	0.004	0.004	0.000	0.000	0.000	0.000
102	A	93	GLY	0	0.033	0.018	25.050	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	94	MET	0	0.029	0.017	25.824	0.002	0.002	0.000	0.000	0.000	0.000
104	A	95	LEU	0	0.001	0.008	19.384	0.006	0.006	0.000	0.000	0.000	0.000
105	A	96	ARG	1	0.822	0.904	21.516	0.024	0.024	0.000	0.000	0.000	0.000
106	A	97	GLN	0	-0.010	-0.006	22.265	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	98	LYS	1	0.962	0.992	20.545	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	99	LEU	0	-0.001	-0.005	16.018	0.010	0.010	0.000	0.000	0.000	0.000
109	A	100	ARG	1	0.836	0.906	18.407	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	101	ASP	-1	-0.755	-0.844	20.600	0.034	0.034	0.000	0.000	0.000	0.000
111	A	102	ILE	0	-0.005	0.019	15.511	0.008	0.008	0.000	0.000	0.000	0.000
112	A	103	ILE	0	-0.064	-0.014	14.922	0.006	0.006	0.000	0.000	0.000	0.000
113	A	104	LYS	1	0.885	0.951	17.073	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	105	ASP	-1	-0.807	-0.863	20.158	0.046	0.046	0.000	0.000	0.000	0.000
115	A	106	NME	0	-0.049	0.000	16.080	0.010	0.010	0.000	0.000	0.000	0.000
116	A	107	HOH	0	0.003	-0.008	27.203	0.002	0.002	0.000	0.000	0.000	0.000
117	A	108	HOH	0	0.052	0.032	13.636	0.002	0.002	0.000	0.000	0.000	0.000
118	A	109	HOH	0	-0.023	-0.023	28.165	0.002	0.002	0.000	0.000	0.000	0.000
119	A	110	HOH	0	0.063	0.033	27.978	0.002	0.002	0.000	0.000	0.000	0.000
120	A	111	HOH	0	0.006	-0.011	7.712	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	112	HOH	0	-0.030	-0.028	20.703	0.002	0.002	0.000	0.000	0.000	0.000
122	A	114	HOH	0	-0.004	0.001	27.174	0.003	0.003	0.000	0.000	0.000	0.000
123	A	115	HOH	0	0.008	0.012	30.420	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	116	HOH	0	-0.039	-0.027	14.475	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	117	HOH	0	0.002	-0.003	9.207	0.028	0.028	0.000	0.000	0.000	0.000
126	A	119	HOH	0	-0.040	-0.034	20.594	0.005	0.005	0.000	0.000	0.000	0.000
127	A	120	HOH	0	-0.002	-0.021	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	121	HOH	0	-0.043	-0.032	28.223	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	123	HOH	0	-0.014	-0.027	28.401	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	124	HOH	0	0.061	0.038	10.957	0.010	0.010	0.000	0.000	0.000	0.000
131	A	125	HOH	0	-0.040	-0.033	15.075	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	126	HOH	0	-0.081	-0.061	24.621	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	127	HOH	0	0.007	-0.001	26.437	0.002	0.002	0.000	0.000	0.000	0.000
134	A	128	HOH	0	-0.003	-0.014	21.218	0.006	0.006	0.000	0.000	0.000	0.000
135	A	129	HOH	0	0.008	-0.007	14.701	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	130	HOH	0	0.024	0.011	9.151	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	HOH	0	-0.015	-0.006	24.315	0.006	0.006	0.000	0.000	0.000	0.000
138	A	132	HOH	0	0.000	-0.010	26.946	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	133	HOH	0	-0.031	-0.023	14.237	0.007	0.007	0.000	0.000	0.000	0.000
140	A	134	HOH	0	0.016	0.010	23.627	0.001	0.001	0.000	0.000	0.000	0.000
141	A	135	HOH	0	0.042	0.024	20.853	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	136	HOH	0	0.034	0.022	16.345	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	137	HOH	0	0.032	0.023	12.502	0.008	0.008	0.000	0.000	0.000	0.000
144	A	138	HOH	0	0.022	0.018	32.404	0.001	0.001	0.000	0.000	0.000	0.000
145	A	139	HOH	0	-0.023	-0.024	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	140	HOH	0	0.025	0.027	12.972	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	141	HOH	0	0.011	0.013	8.324	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	142	HOH	0	-0.009	-0.009	21.237	0.006	0.006	0.000	0.000	0.000	0.000
149	A	143	HOH	0	-0.011	-0.009	25.715	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	144	HOH	0	0.040	0.019	2.234	-2.340	-4.089	3.540	-1.018	-0.773	-0.011
151	A	145	HOH	0	0.012	0.015	7.857	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	146	HOH	0	0.014	-0.003	23.699	0.000	0.000	0.000	0.000	0.000	0.000
153	A	147	HOH	0	-0.033	-0.021	26.505	0.003	0.003	0.000	0.000	0.000	0.000
154	A	148	HOH	0	-0.008	-0.002	21.956	0.003	0.003	0.000	0.000	0.000	0.000
155	A	149	HOH	0	0.004	-0.008	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	150	HOH	0	0.019	0.012	27.335	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	151	HOH	0	0.003	0.002	20.290	0.002	0.002	0.000	0.000	0.000	0.000
158	A	152	HOH	0	0.001	0.000	25.687	0.003	0.003	0.000	0.000	0.000	0.000
159	A	153	HOH	0	-0.030	-0.019	11.510	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	154	HOH	0	0.003	-0.009	5.967	0.061	0.061	0.000	0.000	0.000	0.000
161	A	156	HOH	0	-0.012	-0.016	25.180	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	157	HOH	0	-0.013	-0.008	18.854	0.004	0.004	0.000	0.000	0.000	0.000
163	A	159	HOH	0	-0.013	-0.010	15.929	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	160	HOH	0	-0.010	-0.014	25.696	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	161	HOH	0	-0.044	-0.036	13.063	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	162	HOH	0	0.006	0.011	26.803	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	HOH	0	-0.025	-0.034	21.680	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	166	HOH	0	-0.021	-0.023	24.423	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	167	HOH	0	-0.031	-0.026	24.595	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	HOH	0	-0.089	-0.073	27.645	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	HOH	0	-0.033	-0.018	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	HOH	0	-0.038	-0.022	5.454	-0.138	-0.138	0.000	0.000	0.000	0.000
173	A	175	HOH	0	-0.030	-0.003	27.191	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	HOH	0	-0.002	0.001	25.355	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	HOH	0	0.055	0.033	22.966	0.004	0.004	0.000	0.000	0.000	0.000
176	A	181	HOH	0	-0.014	-0.012	20.072	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	182	HOH	0	-0.082	-0.087	25.030	0.001	0.001	0.000	0.000	0.000	0.000
178	A	183	HOH	0	-0.027	-0.022	9.137	0.017	0.017	0.000	0.000	0.000	0.000
179	A	185	HOH	0	-0.031	-0.022	19.470	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	HOH	0	-0.058	-0.047	26.111	0.003	0.003	0.000	0.000	0.000	0.000
181	A	187	HOH	0	-0.053	-0.024	32.686	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	HOH	0	-0.036	-0.025	18.815	0.006	0.006	0.000	0.000	0.000	0.000
183	A	190	HOH	0	0.038	0.022	27.979	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	HOH	0	0.032	0.025	16.871	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	193	HOH	0	-0.049	-0.028	20.188	0.002	0.002	0.000	0.000	0.000	0.000
186	A	194	HOH	0	-0.029	-0.017	26.690	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	HOH	0	-0.005	0.001	20.339	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	HOH	0	-0.013	-0.013	11.470	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	198	HOH	0	-0.004	-0.008	21.559	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	199	HOH	0	-0.002	0.002	30.731	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	200	HOH	0	0.042	0.044	12.940	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	HOH	0	-0.032	-0.023	24.798	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	HOH	0	-0.039	-0.030	20.318	0.002	0.002	0.000	0.000	0.000	0.000
194	A	204	HOH	0	0.000	-0.003	15.492	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	209	HOH	0	-0.045	-0.036	31.464	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	HOH	0	0.021	0.014	28.954	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	HOH	0	-0.002	-0.005	11.555	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	213	HOH	0	-0.047	-0.045	29.919	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	214	HOH	0	-0.010	-0.007	8.707	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	215	HOH	0	-0.057	-0.020	24.183	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	218	HOH	0	-0.032	-0.022	34.862	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	219	HOH	0	-0.016	-0.013	22.560	0.007	0.007	0.000	0.000	0.000	0.000
203	A	226	HOH	0	-0.021	-0.031	16.730	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	227	HOH	0	-0.050	-0.063	17.386	0.010	0.010	0.000	0.000	0.000	0.000
205	A	229	HOH	0	-0.089	-0.093	30.913	0.001	0.001	0.000	0.000	0.000	0.000
206	A	230	HOH	0	-0.001	-0.010	23.912	0.002	0.002	0.000	0.000	0.000	0.000
207	A	231	HOH	0	-0.032	-0.016	33.760	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ACE)