FMO DATABASE

FMODB ID: PZN9N

Calculation Name: 2R6U-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S814

Base Structure: X-ray

Registration Date: 2018-09-07

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	250
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1332719.737802
FMO2-HF: Nuclear repulsion	1272865.651777
FMO2-HF: Total energy	-59854.086024
FMO2-MP2: Total energy	-60021.890361

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:-5:ACE)

Summations of interaction energy for fragment #1(A:-5: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.
0.426	1.256	-0.009	-0.342	-0.478	0

Interaction energy analysis for fragmet #1(A:-5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.014

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	-3	TYR	0	-0.029	-0.005	3.859	1.088	1.918	-0.009	-0.342	-0.478
4	A	-2	PHE	0	0.043	0.025	6.682	-0.090	-0.090	0.000	0.000	0.000
5	A	-1	GLN	0	0.083	0.063	10.317	0.088	0.088	0.000	0.000	0.000
6	A	0	GLY	0	0.056	0.056	13.014	0.036	0.036	0.000	0.000	0.000
7	A	1	MET	0	-0.040	-0.030	13.184	-0.065	-0.065	0.000	0.000	0.000
8	A	2	THR	0	0.004	0.036	15.906	0.004	0.004	0.000	0.000	0.000
9	A	3	GLY	0	-0.004	-0.017	15.506	-0.062	-0.062	0.000	0.000	0.000
10	A	4	ARG	1	0.873	0.957	14.439	0.290	0.290	0.000	0.000	0.000
11	A	5	ILE	0	0.039	0.013	17.646	0.028	0.028	0.000	0.000	0.000
12	A	6	VAL	0	-0.020	-0.013	20.299	-0.004	-0.004	0.000	0.000	0.000
13	A	7	HIS	0	-0.007	0.003	22.780	0.010	0.010	0.000	0.000	0.000
14	A	8	PHE	0	0.014	0.009	25.747	-0.010	-0.010	0.000	0.000	0.000
15	A	9	GLU	-1	-0.718	-0.819	28.211	-0.092	-0.092	0.000	0.000	0.000
16	A	10	ILE	0	-0.001	-0.004	31.795	-0.003	-0.003	0.000	0.000	0.000
17	A	11	PRO	0	-0.010	0.017	34.215	0.005	0.005	0.000	0.000	0.000
18	A	12	PHE	0	-0.043	-0.021	37.414	0.001	0.001	0.000	0.000	0.000
19	A	13	ASP	-1	-0.781	-0.845	40.802	-0.059	-0.059	0.000	0.000	0.000
20	A	14	ASP	-1	-0.803	-0.879	44.285	-0.044	-0.044	0.000	0.000	0.000
21	A	15	GLY	0	0.087	0.020	43.416	-0.002	-0.002	0.000	0.000	0.000
22	A	16	ASP	-1	-0.809	-0.875	43.923	-0.046	-0.046	0.000	0.000	0.000
23	A	17	ARG	1	0.952	0.991	44.859	0.051	0.051	0.000	0.000	0.000
24	A	18	ALA	0	0.006	0.005	40.410	-0.001	-0.001	0.000	0.000	0.000
25	A	19	ARG	1	0.871	0.905	40.708	0.052	0.052	0.000	0.000	0.000
26	A	20	ALA	0	0.006	0.008	41.544	-0.001	-0.001	0.000	0.000	0.000
27	A	21	PHE	0	-0.021	0.009	37.593	0.000	0.000	0.000	0.000	0.000
28	A	22	TYR	0	0.029	0.004	34.601	-0.003	-0.003	0.000	0.000	0.000
29	A	23	ARG	1	0.778	0.863	38.231	0.053	0.053	0.000	0.000	0.000
30	A	24	ASP	-1	-0.881	-0.945	40.355	-0.050	-0.050	0.000	0.000	0.000
31	A	25	ALA	0	-0.081	-0.021	38.054	0.001	0.001	0.000	0.000	0.000
32	A	26	PHE	0	0.007	-0.008	34.419	-0.002	-0.002	0.000	0.000	0.000
33	A	27	GLY	0	0.067	0.061	35.888	-0.002	-0.002	0.000	0.000	0.000
34	A	28	TRP	0	0.020	0.011	31.759	0.000	0.000	0.000	0.000	0.000
35	A	29	ALA	0	0.019	0.032	35.854	0.005	0.005	0.000	0.000	0.000
36	A	30	ILE	0	-0.036	-0.025	36.642	-0.004	-0.004	0.000	0.000	0.000
37	A	31	ALA	0	-0.009	0.003	38.981	0.004	0.004	0.000	0.000	0.000
38	A	32	GLU	-1	-0.784	-0.845	40.102	-0.052	-0.052	0.000	0.000	0.000
39	A	33	ILE	0	-0.004	0.009	38.533	0.003	0.003	0.000	0.000	0.000
40	A	34	PRO	0	-0.025	0.032	41.964	0.000	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.942	-1.002	43.935	-0.043	-0.043	0.000	0.000	0.000
42	A	36	MET	0	-0.056	-0.037	37.626	0.000	0.000	0.000	0.000	0.000
43	A	37	ASP	-1	-0.835	-0.898	40.685	-0.053	-0.053	0.000	0.000	0.000
44	A	38	TYR	0	-0.068	-0.003	33.367	-0.006	-0.006	0.000	0.000	0.000
45	A	39	SER	0	-0.003	-0.009	38.613	0.005	0.005	0.000	0.000	0.000
46	A	40	MET	0	-0.009	0.010	34.094	-0.004	-0.004	0.000	0.000	0.000
47	A	41	VAL	0	-0.006	-0.011	32.872	0.005	0.005	0.000	0.000	0.000
48	A	42	THR	0	0.012	-0.009	31.978	-0.008	-0.008	0.000	0.000	0.000
49	A	43	THR	0	-0.072	-0.050	28.612	0.005	0.005	0.000	0.000	0.000
50	A	44	GLY	0	0.056	0.018	28.736	0.001	0.001	0.000	0.000	0.000
51	A	45	PRO	0	0.000	0.011	28.517	0.001	0.001	0.000	0.000	0.000
52	A	46	VAL	0	-0.019	0.022	28.791	-0.010	-0.010	0.000	0.000	0.000
53	A	47	GLY	0	0.095	0.055	29.892	0.005	0.005	0.000	0.000	0.000
54	A	48	GLU	-1	-0.973	-0.996	31.269	-0.046	-0.046	0.000	0.000	0.000
55	A	49	SER	0	0.010	0.048	28.586	0.001	0.001	0.000	0.000	0.000
56	A	50	GLY	0	0.024	0.029	31.799	-0.001	-0.001	0.000	0.000	0.000
57	A	51	MET	0	-0.009	0.005	26.577	-0.007	-0.007	0.000	0.000	0.000
58	A	52	PRO	0	0.091	0.042	24.633	0.007	0.007	0.000	0.000	0.000
59	A	53	ASP	-1	-0.786	-0.869	25.496	-0.088	-0.088	0.000	0.000	0.000
60	A	54	GLU	-1	-0.829	-0.811	24.345	-0.083	-0.083	0.000	0.000	0.000
61	A	55	PRO	0	-0.035	-0.008	19.375	-0.010	-0.010	0.000	0.000	0.000
62	A	56	GLY	0	0.039	0.012	19.704	0.010	0.010	0.000	0.000	0.000
63	A	57	TYR	0	-0.066	-0.042	20.684	-0.001	-0.001	0.000	0.000	0.000
64	A	58	ILE	0	0.004	0.020	22.451	-0.004	-0.004	0.000	0.000	0.000
65	A	59	ASN	0	0.013	0.010	25.157	0.008	0.008	0.000	0.000	0.000
66	A	60	GLY	0	0.062	0.005	27.995	-0.010	-0.010	0.000	0.000	0.000
67	A	61	GLY	0	0.011	0.018	30.540	0.007	0.007	0.000	0.000	0.000
68	A	62	MET	0	-0.073	-0.034	33.837	-0.003	-0.003	0.000	0.000	0.000
69	A	63	MET	0	-0.052	0.000	34.272	0.002	0.002	0.000	0.000	0.000
70	A	64	GLN	0	0.017	-0.005	38.818	0.000	0.000	0.000	0.000	0.000
71	A	65	ARG	1	0.810	0.893	38.220	0.067	0.067	0.000	0.000	0.000
72	A	66	GLY	0	0.059	0.020	39.441	0.005	0.005	0.000	0.000	0.000
73	A	67	GLU	-1	-0.834	-0.891	35.946	-0.077	-0.077	0.000	0.000	0.000
74	A	68	VAL	0	0.027	0.050	33.583	-0.005	-0.005	0.000	0.000	0.000
75	A	69	THR	0	-0.029	-0.037	35.519	0.003	0.003	0.000	0.000	0.000
76	A	70	THR	0	-0.065	-0.044	33.135	0.002	0.002	0.000	0.000	0.000
77	A	71	PRO	0	0.014	0.001	30.616	-0.001	-0.001	0.000	0.000	0.000
78	A	72	VAL	0	0.008	0.036	28.395	-0.004	-0.004	0.000	0.000	0.000
79	A	73	VAL	0	-0.003	0.011	23.299	0.000	0.000	0.000	0.000	0.000
80	A	74	THR	0	0.066	0.044	25.094	0.002	0.002	0.000	0.000	0.000
81	A	75	VAL	0	-0.035	-0.009	19.534	-0.015	-0.015	0.000	0.000	0.000
82	A	76	ASP	-1	-0.791	-0.890	20.624	-0.159	-0.159	0.000	0.000	0.000
83	A	77	VAL	0	-0.011	-0.014	20.281	-0.029	-0.029	0.000	0.000	0.000
84	A	78	GLU	-1	-0.869	-0.939	19.401	-0.128	-0.128	0.000	0.000	0.000
85	A	79	SER	0	-0.016	0.013	22.715	0.015	0.015	0.000	0.000	0.000
86	A	80	ILE	0	0.048	0.019	25.002	-0.008	-0.008	0.000	0.000	0.000
87	A	81	GLU	-1	-0.814	-0.911	27.137	-0.084	-0.084	0.000	0.000	0.000
88	A	82	SER	0	0.050	0.034	23.833	0.002	0.002	0.000	0.000	0.000
89	A	83	ALA	0	0.004	0.001	23.072	-0.005	-0.005	0.000	0.000	0.000
90	A	84	LEU	0	0.023	0.012	24.019	-0.005	-0.005	0.000	0.000	0.000
91	A	85	GLU	-1	-0.979	-0.970	26.652	-0.073	-0.073	0.000	0.000	0.000
92	A	86	ARG	1	0.941	0.983	16.427	0.199	0.199	0.000	0.000	0.000
93	A	87	ILE	0	0.016	0.015	23.326	-0.002	-0.002	0.000	0.000	0.000
94	A	88	GLU	-1	-0.801	-0.866	24.746	-0.081	-0.081	0.000	0.000	0.000
95	A	89	SER	0	-0.092	-0.049	24.578	0.004	0.004	0.000	0.000	0.000
96	A	90	LEU	0	-0.063	-0.037	20.397	0.000	0.000	0.000	0.000	0.000
97	A	91	GLY	0	0.033	0.044	24.320	-0.007	-0.007	0.000	0.000	0.000
98	A	92	GLY	0	0.024	0.019	26.665	0.000	0.000	0.000	0.000	0.000
99	A	93	LYS	1	0.901	0.952	27.588	0.080	0.080	0.000	0.000	0.000
100	A	94	THR	0	0.018	0.013	30.499	-0.008	-0.008	0.000	0.000	0.000
101	A	95	VAL	0	-0.030	-0.003	31.866	0.006	0.006	0.000	0.000	0.000
102	A	96	THR	0	-0.002	-0.009	33.255	0.005	0.005	0.000	0.000	0.000
103	A	97	GLY	0	0.044	0.021	32.784	-0.006	-0.006	0.000	0.000	0.000
104	A	98	ARG	1	0.853	0.917	30.188	0.078	0.078	0.000	0.000	0.000
105	A	99	THR	0	-0.040	-0.020	32.977	0.007	0.007	0.000	0.000	0.000
106	A	100	PRO	0	-0.023	0.001	34.299	-0.005	-0.005	0.000	0.000	0.000
107	A	101	VAL	0	0.059	0.051	33.785	0.002	0.002	0.000	0.000	0.000
108	A	102	GLY	0	0.033	0.025	35.046	-0.003	-0.003	0.000	0.000	0.000
109	A	103	ASN	0	-0.021	-0.023	36.765	0.002	0.002	0.000	0.000	0.000
110	A	104	MET	0	-0.004	-0.006	31.759	0.002	0.002	0.000	0.000	0.000
111	A	105	GLY	0	0.037	0.016	30.773	-0.004	-0.004	0.000	0.000	0.000
112	A	106	PHE	0	-0.045	-0.013	30.364	0.008	0.008	0.000	0.000	0.000
113	A	107	ALA	0	0.044	0.030	29.804	-0.009	-0.009	0.000	0.000	0.000
114	A	108	ALA	0	-0.020	-0.022	29.429	0.007	0.007	0.000	0.000	0.000
115	A	109	TYR	0	0.010	-0.003	29.609	-0.008	-0.008	0.000	0.000	0.000
116	A	110	PHE	0	0.009	-0.001	23.477	0.006	0.006	0.000	0.000	0.000
117	A	111	THR	0	0.000	0.024	28.972	-0.001	-0.001	0.000	0.000	0.000
118	A	112	ASP	-1	-0.749	-0.876	24.043	-0.157	-0.157	0.000	0.000	0.000
119	A	113	SER	0	-0.020	-0.037	23.956	0.006	0.006	0.000	0.000	0.000
120	A	114	GLU	-1	-0.904	-0.903	24.585	-0.130	-0.130	0.000	0.000	0.000
121	A	115	GLY	0	0.000	0.028	27.455	0.007	0.007	0.000	0.000	0.000
122	A	116	ASN	0	-0.057	-0.018	25.776	0.017	0.017	0.000	0.000	0.000
123	A	117	VAL	0	-0.028	-0.010	28.314	-0.004	-0.004	0.000	0.000	0.000
124	A	118	VAL	0	-0.024	0.004	23.636	-0.006	-0.006	0.000	0.000	0.000
125	A	119	GLY	0	0.058	0.041	26.598	0.010	0.010	0.000	0.000	0.000
126	A	120	LEU	0	-0.055	-0.032	23.886	-0.018	-0.018	0.000	0.000	0.000
127	A	121	TRP	0	0.013	0.008	25.145	0.014	0.014	0.000	0.000	0.000
128	A	122	GLU	-1	-0.744	-0.831	24.992	-0.105	-0.105	0.000	0.000	0.000
129	A	123	THR	0	-0.027	-0.020	25.844	0.010	0.010	0.000	0.000	0.000
130	A	124	ALA	0	0.005	0.009	27.753	0.001	0.001	0.000	0.000	0.000
131	A	125	ARG	1	0.874	0.947	23.307	0.118	0.118	0.000	0.000	0.000
132	A	126	NME	0	0.015	0.020	29.414	0.002	0.002	0.000	0.000	0.000
133	A	128	HOH	0	0.005	0.006	45.647	-0.001	-0.001	0.000	0.000	0.000
134	A	129	HOH	0	0.008	0.010	45.660	-0.001	-0.001	0.000	0.000	0.000
135	A	130	HOH	0	0.008	-0.001	31.109	0.001	0.001	0.000	0.000	0.000
136	A	131	HOH	0	-0.030	-0.033	30.605	0.000	0.000	0.000	0.000	0.000
137	A	132	HOH	0	0.014	-0.006	26.888	-0.002	-0.002	0.000	0.000	0.000
138	A	133	HOH	0	-0.034	-0.018	37.504	0.001	0.001	0.000	0.000	0.000
139	A	134	HOH	0	-0.018	-0.025	22.676	-0.008	-0.008	0.000	0.000	0.000
140	A	135	HOH	0	-0.036	-0.023	34.855	0.001	0.001	0.000	0.000	0.000
141	A	136	HOH	0	-0.004	-0.010	31.888	-0.001	-0.001	0.000	0.000	0.000
142	A	137	HOH	0	0.010	0.020	36.467	-0.002	-0.002	0.000	0.000	0.000
143	A	138	HOH	0	-0.030	-0.026	29.782	0.003	0.003	0.000	0.000	0.000
144	A	139	HOH	0	-0.012	-0.021	33.440	0.001	0.001	0.000	0.000	0.000
145	A	140	HOH	0	0.030	0.011	38.289	-0.001	-0.001	0.000	0.000	0.000
146	A	141	HOH	0	-0.006	-0.010	23.713	0.006	0.006	0.000	0.000	0.000
147	A	142	HOH	0	-0.048	-0.032	40.653	0.001	0.001	0.000	0.000	0.000
148	A	143	HOH	0	-0.054	-0.038	44.883	0.001	0.001	0.000	0.000	0.000
149	A	144	HOH	0	0.007	-0.002	32.347	-0.003	-0.003	0.000	0.000	0.000
150	A	145	HOH	0	0.013	0.002	29.606	-0.004	-0.004	0.000	0.000	0.000
151	A	146	HOH	0	-0.017	-0.004	45.082	-0.001	-0.001	0.000	0.000	0.000
152	A	147	HOH	0	-0.021	-0.016	40.718	-0.001	-0.001	0.000	0.000	0.000
153	A	148	HOH	0	-0.037	-0.027	43.728	0.000	0.000	0.000	0.000	0.000
154	A	149	HOH	0	0.055	0.038	44.576	-0.001	-0.001	0.000	0.000	0.000
155	A	150	HOH	0	-0.018	-0.019	29.222	0.003	0.003	0.000	0.000	0.000
156	A	151	HOH	0	-0.003	-0.007	46.510	-0.001	-0.001	0.000	0.000	0.000
157	A	152	HOH	0	-0.052	-0.051	18.097	-0.009	-0.009	0.000	0.000	0.000
158	A	153	HOH	0	0.001	0.000	39.909	0.001	0.001	0.000	0.000	0.000
159	A	154	HOH	0	0.028	0.017	25.827	0.004	0.004	0.000	0.000	0.000
160	A	156	HOH	0	-0.023	-0.022	44.922	-0.001	-0.001	0.000	0.000	0.000
161	A	159	HOH	0	-0.004	-0.011	29.994	0.001	0.001	0.000	0.000	0.000
162	A	160	HOH	0	0.026	0.016	41.370	-0.001	-0.001	0.000	0.000	0.000
163	A	164	HOH	0	-0.024	-0.021	41.876	-0.001	-0.001	0.000	0.000	0.000
164	A	165	HOH	0	0.009	0.009	48.384	-0.001	-0.001	0.000	0.000	0.000
165	A	166	HOH	0	0.002	0.009	46.460	0.000	0.000	0.000	0.000	0.000
166	A	167	HOH	0	-0.019	-0.027	32.536	0.002	0.002	0.000	0.000	0.000
167	A	168	HOH	0	-0.023	-0.008	43.854	0.001	0.001	0.000	0.000	0.000
168	A	169	HOH	0	-0.022	-0.018	38.072	0.001	0.001	0.000	0.000	0.000
169	A	170	HOH	0	0.041	0.027	33.067	0.003	0.003	0.000	0.000	0.000
170	A	171	HOH	0	0.003	-0.014	32.815	0.000	0.000	0.000	0.000	0.000
171	A	172	HOH	0	0.034	0.026	33.938	0.000	0.000	0.000	0.000	0.000
172	A	173	HOH	0	0.010	0.020	33.159	0.001	0.001	0.000	0.000	0.000
173	A	174	HOH	0	-0.028	-0.023	31.990	0.002	0.002	0.000	0.000	0.000
174	A	175	HOH	0	0.021	0.014	32.639	0.002	0.002	0.000	0.000	0.000
175	A	176	HOH	0	0.008	-0.006	28.578	0.000	0.000	0.000	0.000	0.000
176	A	177	HOH	0	-0.031	-0.033	29.124	0.002	0.002	0.000	0.000	0.000
177	A	178	HOH	0	-0.037	-0.026	33.453	0.002	0.002	0.000	0.000	0.000
178	A	179	HOH	0	-0.049	-0.047	29.134	0.003	0.003	0.000	0.000	0.000
179	A	180	HOH	0	-0.053	-0.046	30.583	0.003	0.003	0.000	0.000	0.000
180	A	182	HOH	0	-0.022	-0.018	37.561	0.001	0.001	0.000	0.000	0.000
181	A	183	HOH	0	0.037	0.022	39.113	0.000	0.000	0.000	0.000	0.000
182	A	184	HOH	0	-0.064	-0.045	30.961	0.001	0.001	0.000	0.000	0.000
183	A	185	HOH	0	-0.029	-0.026	25.611	-0.002	-0.002	0.000	0.000	0.000
184	A	186	HOH	0	0.001	-0.027	44.414	0.000	0.000	0.000	0.000	0.000
185	A	188	HOH	0	-0.030	-0.021	23.814	-0.004	-0.004	0.000	0.000	0.000
186	A	189	HOH	0	-0.036	-0.022	37.056	0.001	0.001	0.000	0.000	0.000
187	A	190	HOH	0	-0.047	-0.042	13.637	-0.014	-0.014	0.000	0.000	0.000
188	A	192	HOH	0	-0.046	-0.039	44.156	0.001	0.001	0.000	0.000	0.000
189	A	193	HOH	0	-0.012	-0.009	33.374	0.000	0.000	0.000	0.000	0.000
190	A	196	HOH	0	-0.036	-0.027	24.414	-0.002	-0.002	0.000	0.000	0.000
191	A	198	HOH	0	-0.019	-0.009	27.823	-0.001	-0.001	0.000	0.000	0.000
192	A	201	HOH	0	-0.046	-0.038	34.878	0.002	0.002	0.000	0.000	0.000
193	A	203	HOH	0	-0.027	-0.025	32.356	-0.001	-0.001	0.000	0.000	0.000
194	A	204	HOH	0	-0.064	-0.048	50.674	0.001	0.001	0.000	0.000	0.000
195	A	206	HOH	0	-0.030	-0.020	28.164	0.001	0.001	0.000	0.000	0.000
196	A	207	HOH	0	-0.023	-0.022	29.576	0.001	0.001	0.000	0.000	0.000
197	A	208	HOH	0	-0.062	-0.040	47.637	0.001	0.001	0.000	0.000	0.000
198	A	211	HOH	0	0.042	-0.008	33.039	-0.002	-0.002	0.000	0.000	0.000
199	A	215	HOH	0	-0.047	-0.043	23.898	0.004	0.004	0.000	0.000	0.000
200	A	216	HOH	0	-0.074	-0.061	34.781	0.002	0.002	0.000	0.000	0.000
201	A	217	HOH	0	0.020	0.010	12.223	0.025	0.025	0.000	0.000	0.000
202	A	218	HOH	0	-0.013	-0.042	33.207	-0.002	-0.002	0.000	0.000	0.000
203	A	219	HOH	0	-0.060	-0.063	19.942	-0.010	-0.010	0.000	0.000	0.000
204	A	220	HOH	0	-0.021	-0.019	49.161	0.000	0.000	0.000	0.000	0.000
205	A	221	HOH	0	-0.034	-0.027	28.216	0.002	0.002	0.000	0.000	0.000
206	A	224	HOH	0	-0.049	-0.052	28.930	0.003	0.003	0.000	0.000	0.000
207	A	227	HOH	0	-0.021	-0.021	43.046	-0.001	-0.001	0.000	0.000	0.000
208	A	229	HOH	0	-0.009	-0.024	28.243	-0.001	-0.001	0.000	0.000	0.000
209	A	232	HOH	0	-0.045	-0.020	28.304	0.002	0.002	0.000	0.000	0.000
210	A	233	HOH	0	-0.007	-0.001	35.345	0.001	0.001	0.000	0.000	0.000
211	A	234	HOH	0	-0.029	-0.024	18.423	0.003	0.003	0.000	0.000	0.000
212	A	236	HOH	0	-0.057	-0.034	28.898	-0.001	-0.001	0.000	0.000	0.000
213	A	237	HOH	0	-0.029	-0.012	33.524	0.001	0.001	0.000	0.000	0.000
214	A	240	HOH	0	-0.062	-0.058	26.851	-0.003	-0.003	0.000	0.000	0.000
215	A	241	HOH	0	-0.014	-0.004	18.047	-0.012	-0.012	0.000	0.000	0.000
216	A	242	HOH	0	-0.031	-0.021	38.838	0.001	0.001	0.000	0.000	0.000
217	A	243	HOH	0	-0.051	-0.043	43.284	0.001	0.001	0.000	0.000	0.000
218	A	244	HOH	0	0.003	0.001	43.919	-0.001	-0.001	0.000	0.000	0.000
219	A	245	HOH	0	-0.058	-0.039	49.859	0.000	0.000	0.000	0.000	0.000
220	A	246	HOH	0	-0.063	-0.046	29.563	0.002	0.002	0.000	0.000	0.000
221	A	248	HOH	0	-0.071	-0.052	30.965	0.002	0.002	0.000	0.000	0.000
222	A	255	HOH	0	-0.039	-0.058	23.705	-0.005	-0.005	0.000	0.000	0.000
223	A	256	HOH	0	-0.005	0.026	21.542	-0.009	-0.009	0.000	0.000	0.000
224	A	258	HOH	0	-0.021	-0.014	45.330	-0.001	-0.001	0.000	0.000	0.000
225	A	259	HOH	0	-0.054	-0.033	50.560	0.001	0.001	0.000	0.000	0.000
226	A	260	HOH	0	-0.067	-0.054	26.302	0.000	0.000	0.000	0.000	0.000
227	A	261	HOH	0	-0.002	-0.008	40.463	0.000	0.000	0.000	0.000	0.000
228	A	265	HOH	0	-0.021	-0.038	37.965	0.001	0.001	0.000	0.000	0.000
229	A	267	HOH	0	-0.046	-0.019	36.784	0.002	0.002	0.000	0.000	0.000
230	A	273	HOH	0	0.030	0.034	31.859	0.000	0.000	0.000	0.000	0.000
231	A	276	HOH	0	-0.075	-0.043	29.975	0.003	0.003	0.000	0.000	0.000
232	A	280	HOH	0	-0.033	-0.034	44.987	0.001	0.001	0.000	0.000	0.000
233	A	281	HOH	0	0.029	0.013	18.955	0.006	0.006	0.000	0.000	0.000
234	A	282	HOH	0	-0.021	-0.028	17.297	0.000	0.000	0.000	0.000	0.000
235	A	283	HOH	0	-0.012	-0.015	35.597	0.000	0.000	0.000	0.000	0.000
236	A	285	HOH	0	-0.037	-0.043	12.901	0.021	0.021	0.000	0.000	0.000
237	A	286	HOH	0	-0.055	-0.036	30.204	0.003	0.003	0.000	0.000	0.000
238	A	288	HOH	0	0.013	0.017	42.256	0.000	0.000	0.000	0.000	0.000
239	A	289	HOH	0	-0.024	-0.020	23.049	0.000	0.000	0.000	0.000	0.000
240	A	290	HOH	0	-0.077	-0.056	34.477	-0.002	-0.002	0.000	0.000	0.000
241	A	292	HOH	0	0.035	0.020	35.154	0.001	0.001	0.000	0.000	0.000
242	A	294	HOH	0	-0.039	-0.018	28.143	0.003	0.003	0.000	0.000	0.000
243	A	295	HOH	0	-0.040	-0.041	29.858	0.000	0.000	0.000	0.000	0.000
244	A	296	HOH	0	-0.092	-0.083	28.936	0.002	0.002	0.000	0.000	0.000
245	B	131	HOH	0	0.018	0.011	41.143	-0.001	-0.001	0.000	0.000	0.000
246	B	133	HOH	0	0.023	0.010	46.427	0.000	0.000	0.000	0.000	0.000
247	C	136	HOH	0	0.002	0.009	18.923	-0.002	-0.002	0.000	0.000	0.000
248	C	165	HOH	0	0.026	0.015	16.164	-0.015	-0.015	0.000	0.000	0.000
249	C	226	HOH	0	-0.038	-0.024	9.071	0.075	0.075	0.000	0.000	0.000
250	C	238	HOH	0	0.018	0.013	13.540	-0.013	-0.013	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ACE)