FMO DATABASE

FMODB ID: P9M22

Calculation Name: 3DFG-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DFG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P9X1

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	265
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1486759.905366
FMO2-HF: Nuclear repulsion	1423315.407546
FMO2-HF: Total energy	-63444.49782
FMO2-MP2: Total energy	-63629.7393

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:16:ACE)

Summations of interaction energy for fragment #1(A:16: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.
4.439	2.642	1.457	1.67	-1.329	-0.006

Interaction energy analysis for fragmet #1(A:16:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.020

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	18	THR	0	0.011	0.009	3.915	1.099	1.598	-0.005	-0.205	-0.289	0.001
4	A	19	PRO	0	0.069	0.015	6.899	-0.237	-0.237	0.000	0.000	0.000	0.000
5	A	20	VAL	0	0.058	0.033	8.971	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	21	GLN	0	0.021	0.021	6.953	-0.321	-0.321	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.879	0.960	2.589	0.100	0.522	0.152	-0.278	-0.296	0.002
8	A	23	ALA	0	0.042	0.023	8.759	0.112	0.112	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.032	0.027	12.315	0.044	0.044	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.000	-0.004	11.531	0.050	0.050	0.000	0.000	0.000	0.000
11	A	26	LEU	0	-0.059	-0.034	12.137	0.078	0.078	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.004	-0.008	14.459	0.048	0.048	0.000	0.000	0.000	0.000
13	A	28	VAL	0	0.009	0.010	15.567	0.034	0.034	0.000	0.000	0.000	0.000
14	A	29	HIS	0	-0.036	0.003	16.828	0.022	0.022	0.000	0.000	0.000	0.000
15	A	30	ARG	1	0.840	0.911	18.480	0.177	0.177	0.000	0.000	0.000	0.000
16	A	31	GLU	-1	-0.759	-0.851	19.782	-0.167	-0.167	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.082	-0.045	17.313	0.005	0.005	0.000	0.000	0.000	0.000
18	A	33	SER	0	0.032	0.009	20.481	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.924	0.951	20.021	0.090	0.090	0.000	0.000	0.000	0.000
20	A	35	LYS	1	0.933	0.975	19.483	0.031	0.031	0.000	0.000	0.000	0.000
21	A	36	GLU	-1	-0.779	-0.873	18.308	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.002	-0.004	14.857	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	38	ASN	0	0.026	0.039	14.675	0.004	0.004	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.908	0.939	15.259	0.071	0.071	0.000	0.000	0.000	0.000
25	A	40	LYS	1	0.891	0.942	13.090	0.203	0.203	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.013	0.007	9.853	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	42	GLN	0	0.007	-0.001	10.632	0.073	0.073	0.000	0.000	0.000	0.000
28	A	43	ALA	0	-0.044	-0.008	12.800	0.048	0.048	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.852	0.924	6.592	0.203	0.203	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.028	0.013	7.817	0.166	0.166	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.081	-0.016	7.694	0.006	0.006	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.804	-0.880	10.496	0.138	0.138	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.046	0.011	13.985	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.900	-0.944	16.875	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	50	ALA	0	0.012	0.011	12.844	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.012	-0.007	13.292	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	52	GLN	0	0.058	0.030	14.202	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	53	ALA	0	-0.004	0.002	16.296	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.021	-0.011	13.012	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	55	VAL	0	-0.019	-0.011	14.993	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	56	GLU	-1	-0.784	-0.862	17.339	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	57	ARG	1	0.870	0.949	15.874	0.209	0.209	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.006	-0.012	14.279	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	59	ALA	0	-0.053	-0.008	18.639	0.004	0.004	0.000	0.000	0.000	0.000
45	A	60	GLY	0	0.033	0.024	21.954	0.008	0.008	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.915	-0.941	18.672	-0.230	-0.230	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.005	0.021	22.415	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	63	TRP	0	-0.004	-0.017	19.080	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	64	GLN	0	-0.040	-0.032	19.540	0.003	0.003	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.778	-0.884	21.507	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.682	-0.838	24.230	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	67	VAL	0	-0.015	0.026	26.260	0.005	0.005	0.000	0.000	0.000	0.000
53	A	68	ARG	1	0.960	0.984	23.616	0.145	0.145	0.000	0.000	0.000	0.000
54	A	69	PHE	0	-0.007	0.009	23.383	0.000	0.000	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.038	0.037	26.130	0.003	0.003	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.052	0.028	29.279	0.004	0.004	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.057	-0.053	26.527	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.007	0.004	26.701	0.002	0.002	0.000	0.000	0.000	0.000
59	A	74	VAL	0	-0.002	0.001	29.047	0.004	0.004	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.969	0.988	28.920	0.093	0.093	0.000	0.000	0.000	0.000
61	A	76	ASN	0	-0.036	-0.035	26.874	0.007	0.007	0.000	0.000	0.000	0.000
62	A	77	ARG	1	0.820	0.898	25.642	0.079	0.079	0.000	0.000	0.000	0.000
63	A	78	ALA	0	0.015	0.021	32.136	0.004	0.004	0.000	0.000	0.000	0.000
64	A	79	SER	0	0.013	0.011	33.044	0.003	0.003	0.000	0.000	0.000	0.000
65	A	80	SER	0	-0.012	0.004	31.847	0.001	0.001	0.000	0.000	0.000	0.000
66	A	81	GLY	0	0.040	0.021	33.910	0.003	0.003	0.000	0.000	0.000	0.000
67	A	82	TYR	0	-0.068	-0.018	31.241	0.002	0.002	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.055	0.024	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.038	0.005	36.775	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	85	LEU	0	0.016	0.012	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	86	HIS	0	0.069	0.054	30.472	0.004	0.004	0.000	0.000	0.000	0.000
72	A	87	ILE	0	0.023	0.010	32.447	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.902	0.942	32.577	0.031	0.031	0.000	0.000	0.000	0.000
74	A	89	ALA	0	0.015	0.027	33.505	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.747	-0.839	27.069	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	91	LEU	0	0.010	0.015	28.570	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.066	0.047	29.363	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	93	THR	0	-0.085	-0.054	27.059	0.001	0.001	0.000	0.000	0.000	0.000
79	A	94	HIS	0	-0.049	-0.020	22.694	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.036	-0.017	25.930	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.005	0.027	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	97	ASP	-1	-0.781	-0.887	30.301	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	98	SER	0	0.006	-0.028	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	99	ASP	-1	-0.742	-0.847	37.164	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.047	0.036	32.149	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.036	-0.012	33.065	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.043	-0.031	34.850	0.000	0.000	0.000	0.000	0.000	0.000
88	A	103	ALA	0	0.054	0.049	35.617	0.000	0.000	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.030	0.029	33.023	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.069	-0.019	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.006	0.008	37.495	0.001	0.001	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.043	-0.011	35.214	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	PHE	0	-0.045	-0.008	37.968	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.867	-0.942	39.090	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	110	GLY	0	-0.027	0.006	41.351	0.002	0.002	0.000	0.000	0.000	0.000
96	A	111	ASP	-1	-0.811	-0.902	42.930	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	112	TRP	0	-0.005	-0.039	36.665	0.000	0.000	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.007	-0.008	43.126	0.001	0.001	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.816	-0.844	45.862	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	115	ASN	0	0.007	0.025	39.379	0.001	0.001	0.000	0.000	0.000	0.000
101	A	116	ALA	0	-0.015	0.003	42.406	0.000	0.000	0.000	0.000	0.000	0.000
102	A	117	LEU	0	0.015	0.000	43.818	0.001	0.001	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.716	-0.816	41.699	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	119	LEU	0	-0.070	-0.024	39.136	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.053	-0.033	42.269	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.827	0.912	45.395	0.029	0.029	0.000	0.000	0.000	0.000
107	A	122	ARG	1	0.821	0.903	38.105	0.038	0.038	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.842	0.936	40.362	0.021	0.021	0.000	0.000	0.000	0.000
109	A	124	PHE	0	-0.049	-0.049	44.025	0.001	0.001	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.086	0.068	47.520	0.001	0.001	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.801	-0.919	49.377	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	127	ASP	-1	-0.883	-0.933	51.960	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	128	GLY	0	-0.054	-0.026	50.221	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	PRO	0	-0.116	-0.049	49.468	0.001	0.001	0.000	0.000	0.000	0.000
115	A	130	VAL	0	0.096	0.043	51.318	0.000	0.000	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.774	-0.875	53.092	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	132	LEU	0	0.013	-0.010	53.470	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.009	-0.005	50.508	0.000	0.000	0.000	0.000	0.000	0.000
119	A	134	GLN	0	0.076	0.042	48.873	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	135	ARG	1	0.938	0.980	48.630	0.011	0.011	0.000	0.000	0.000	0.000
121	A	136	ARG	1	0.933	0.960	48.812	0.006	0.006	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.943	0.986	42.584	0.012	0.012	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.042	0.017	44.334	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.029	0.010	44.780	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.766	-0.837	41.588	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	141	LEU	0	-0.034	-0.016	38.685	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	142	LEU	0	0.022	0.010	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	143	ALA	0	0.020	0.021	40.944	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.838	0.899	36.508	0.017	0.017	0.000	0.000	0.000	0.000
130	A	145	ARG	1	0.851	0.945	34.889	0.034	0.034	0.000	0.000	0.000	0.000
131	A	146	GLY	0	0.038	0.033	36.921	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	147	PHE	0	-0.009	0.001	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.701	-0.807	41.695	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	149	GLY	0	0.043	0.002	44.589	0.000	0.000	0.000	0.000	0.000	0.000
135	A	150	ASN	0	0.024	0.010	47.808	0.002	0.002	0.000	0.000	0.000	0.000
136	A	151	SER	0	0.019	-0.031	45.614	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	ILE	0	-0.023	0.001	43.776	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.876	0.927	47.573	0.016	0.016	0.000	0.000	0.000	0.000
139	A	154	LEU	0	0.050	0.045	50.575	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	ALA	0	0.056	0.020	47.795	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	THR	0	-0.083	-0.043	48.679	0.001	0.001	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.868	0.924	50.633	0.020	0.020	0.000	0.000	0.000	0.000
143	A	158	PHE	0	-0.054	-0.024	53.348	0.001	0.001	0.000	0.000	0.000	0.000
144	A	159	NME	0	0.036	0.037	55.260	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	HOH	0	-0.016	-0.011	40.311	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	201	HOH	0	-0.035	-0.019	31.209	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	202	HOH	0	-0.028	-0.015	23.600	0.002	0.002	0.000	0.000	0.000	0.000
148	A	203	HOH	0	0.013	-0.005	22.230	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	204	HOH	0	-0.030	-0.032	29.502	0.001	0.001	0.000	0.000	0.000	0.000
150	A	205	HOH	0	-0.022	-0.021	24.406	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	206	HOH	0	0.024	0.014	25.737	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	207	HOH	0	-0.058	-0.048	24.258	0.000	0.000	0.000	0.000	0.000	0.000
153	A	208	HOH	0	-0.024	-0.021	15.713	0.001	0.001	0.000	0.000	0.000	0.000
154	A	211	HOH	0	-0.016	-0.005	47.520	0.001	0.001	0.000	0.000	0.000	0.000
155	A	212	HOH	0	-0.031	-0.026	44.334	0.000	0.000	0.000	0.000	0.000	0.000
156	A	213	HOH	0	0.058	0.031	44.986	0.000	0.000	0.000	0.000	0.000	0.000
157	A	214	HOH	0	0.012	0.003	45.954	0.000	0.000	0.000	0.000	0.000	0.000
158	A	215	HOH	0	-0.034	-0.032	37.725	0.001	0.001	0.000	0.000	0.000	0.000
159	A	216	HOH	0	0.002	-0.004	42.687	0.000	0.000	0.000	0.000	0.000	0.000
160	A	220	HOH	0	-0.026	-0.028	32.675	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	221	HOH	0	0.009	0.003	31.708	0.002	0.002	0.000	0.000	0.000	0.000
162	A	222	HOH	0	-0.054	-0.045	33.318	0.000	0.000	0.000	0.000	0.000	0.000
163	A	223	HOH	0	-0.033	-0.036	28.350	0.003	0.003	0.000	0.000	0.000	0.000
164	A	224	HOH	0	-0.017	-0.001	26.450	0.005	0.005	0.000	0.000	0.000	0.000
165	A	225	HOH	0	-0.039	-0.026	25.524	0.005	0.005	0.000	0.000	0.000	0.000
166	A	227	HOH	0	0.000	0.003	20.678	0.006	0.006	0.000	0.000	0.000	0.000
167	A	229	HOH	0	0.000	-0.007	24.774	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	230	HOH	0	-0.054	-0.043	22.229	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	233	HOH	0	0.035	0.021	31.225	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	236	HOH	0	-0.015	-0.015	34.198	0.001	0.001	0.000	0.000	0.000	0.000
171	A	237	HOH	0	-0.038	-0.031	32.068	0.000	0.000	0.000	0.000	0.000	0.000
172	A	238	HOH	0	0.009	0.006	36.713	0.000	0.000	0.000	0.000	0.000	0.000
173	A	240	HOH	0	-0.036	-0.027	11.754	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	242	HOH	0	-0.039	-0.031	9.655	0.041	0.041	0.000	0.000	0.000	0.000
175	A	244	HOH	0	0.047	0.040	10.458	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	246	HOH	0	0.014	0.007	40.087	0.000	0.000	0.000	0.000	0.000	0.000
177	A	248	HOH	0	-0.037	-0.035	29.460	0.000	0.000	0.000	0.000	0.000	0.000
178	A	251	HOH	0	0.026	0.015	36.101	0.000	0.000	0.000	0.000	0.000	0.000
179	A	252	HOH	0	-0.010	-0.026	49.197	0.000	0.000	0.000	0.000	0.000	0.000
180	A	253	HOH	0	-0.051	-0.038	48.057	0.000	0.000	0.000	0.000	0.000	0.000
181	A	255	HOH	0	-0.020	-0.012	47.262	0.000	0.000	0.000	0.000	0.000	0.000
182	A	256	HOH	0	-0.049	-0.033	50.823	0.000	0.000	0.000	0.000	0.000	0.000
183	A	257	HOH	0	0.035	0.026	51.980	0.000	0.000	0.000	0.000	0.000	0.000
184	A	258	HOH	0	-0.064	-0.044	40.394	0.000	0.000	0.000	0.000	0.000	0.000
185	A	259	HOH	0	0.030	0.022	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	264	HOH	0	-0.019	-0.017	42.351	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	265	HOH	0	-0.004	0.005	18.590	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	268	HOH	0	-0.026	-0.018	19.508	0.003	0.003	0.000	0.000	0.000	0.000
189	A	269	HOH	0	0.043	0.025	11.101	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	270	HOH	0	0.040	0.039	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	273	HOH	0	-0.044	-0.044	26.792	0.001	0.001	0.000	0.000	0.000	0.000
192	A	278	HOH	0	0.032	0.009	24.767	0.003	0.003	0.000	0.000	0.000	0.000
193	A	280	HOH	0	-0.041	-0.029	54.341	0.000	0.000	0.000	0.000	0.000	0.000
194	A	281	HOH	0	0.029	0.023	34.110	0.000	0.000	0.000	0.000	0.000	0.000
195	A	283	HOH	0	-0.038	-0.030	13.804	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	284	HOH	0	-0.029	-0.015	37.377	0.000	0.000	0.000	0.000	0.000	0.000
197	A	285	HOH	0	-0.030	-0.011	40.456	0.000	0.000	0.000	0.000	0.000	0.000
198	A	287	HOH	0	0.019	0.010	18.311	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	288	HOH	0	-0.055	-0.036	43.209	0.001	0.001	0.000	0.000	0.000	0.000
200	A	290	HOH	0	-0.025	-0.013	29.751	0.002	0.002	0.000	0.000	0.000	0.000
201	A	291	HOH	0	0.007	0.003	53.720	0.000	0.000	0.000	0.000	0.000	0.000
202	A	294	HOH	0	-0.019	-0.018	36.977	0.001	0.001	0.000	0.000	0.000	0.000
203	A	297	HOH	0	-0.016	-0.020	33.518	0.000	0.000	0.000	0.000	0.000	0.000
204	A	302	HOH	0	0.026	0.022	29.716	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	303	HOH	0	-0.004	0.000	45.229	0.001	0.001	0.000	0.000	0.000	0.000
206	A	304	HOH	0	-0.045	-0.036	40.632	0.000	0.000	0.000	0.000	0.000	0.000
207	A	306	HOH	0	-0.029	-0.042	50.024	0.000	0.000	0.000	0.000	0.000	0.000
208	A	307	HOH	0	-0.027	-0.030	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	309	HOH	0	-0.032	-0.014	18.271	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	315	HOH	0	-0.036	-0.024	22.270	0.006	0.006	0.000	0.000	0.000	0.000
211	A	316	HOH	0	-0.052	-0.038	42.021	0.000	0.000	0.000	0.000	0.000	0.000
212	A	317	HOH	0	-0.050	-0.046	12.439	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	320	HOH	0	-0.061	-0.049	23.398	0.003	0.003	0.000	0.000	0.000	0.000
214	A	323	HOH	0	0.006	0.012	53.382	0.000	0.000	0.000	0.000	0.000	0.000
215	A	324	HOH	0	-0.015	-0.002	52.251	0.000	0.000	0.000	0.000	0.000	0.000
216	A	325	HOH	0	-0.049	-0.026	30.851	0.001	0.001	0.000	0.000	0.000	0.000
217	A	327	HOH	0	-0.014	-0.032	5.060	0.051	0.051	0.000	0.000	0.000	0.000
218	A	330	HOH	0	-0.041	-0.029	34.412	0.001	0.001	0.000	0.000	0.000	0.000
219	A	334	HOH	0	-0.028	-0.022	45.960	0.001	0.001	0.000	0.000	0.000	0.000
220	A	337	HOH	0	-0.029	-0.019	31.890	0.001	0.001	0.000	0.000	0.000	0.000
221	A	342	HOH	0	-0.040	-0.030	38.693	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	344	HOH	0	0.027	0.024	31.702	0.002	0.002	0.000	0.000	0.000	0.000
223	A	345	HOH	0	-0.034	-0.031	37.689	0.000	0.000	0.000	0.000	0.000	0.000
224	A	354	HOH	0	0.007	-0.007	51.021	0.000	0.000	0.000	0.000	0.000	0.000
225	A	355	HOH	0	-0.001	-0.011	54.315	0.000	0.000	0.000	0.000	0.000	0.000
226	A	359	HOH	0	0.040	0.022	17.321	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	360	HOH	0	0.035	0.017	57.069	0.000	0.000	0.000	0.000	0.000	0.000
228	A	362	HOH	0	-0.030	-0.033	20.121	0.000	0.000	0.000	0.000	0.000	0.000
229	A	369	HOH	0	-0.061	-0.044	33.419	0.000	0.000	0.000	0.000	0.000	0.000
230	A	370	HOH	0	0.012	0.030	49.916	0.000	0.000	0.000	0.000	0.000	0.000
231	A	378	HOH	0	-0.016	-0.023	24.919	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	380	HOH	0	-0.039	-0.031	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	381	HOH	0	0.000	0.003	52.135	0.000	0.000	0.000	0.000	0.000	0.000
234	A	383	HOH	0	-0.057	-0.042	54.474	0.000	0.000	0.000	0.000	0.000	0.000
235	A	384	HOH	0	-0.007	-0.011	8.517	0.032	0.032	0.000	0.000	0.000	0.000
236	A	386	HOH	0	-0.034	-0.018	28.918	0.002	0.002	0.000	0.000	0.000	0.000
237	A	387	HOH	0	-0.006	0.005	53.766	0.000	0.000	0.000	0.000	0.000	0.000
238	A	388	HOH	0	-0.036	-0.023	39.919	0.000	0.000	0.000	0.000	0.000	0.000
239	A	389	HOH	0	-0.034	-0.020	24.555	0.004	0.004	0.000	0.000	0.000	0.000
240	A	390	HOH	0	0.013	0.012	52.588	0.000	0.000	0.000	0.000	0.000	0.000
241	A	392	HOH	0	0.029	0.022	44.949	0.000	0.000	0.000	0.000	0.000	0.000
242	A	393	HOH	0	0.001	0.000	26.961	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	395	HOH	0	-0.021	-0.024	13.132	0.007	0.007	0.000	0.000	0.000	0.000
244	A	396	HOH	0	-0.012	-0.003	19.515	0.002	0.002	0.000	0.000	0.000	0.000
245	A	397	HOH	0	-0.011	-0.007	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	399	HOH	0	-0.054	-0.040	15.311	0.001	0.001	0.000	0.000	0.000	0.000
247	A	400	HOH	0	-0.028	-0.012	20.820	0.009	0.009	0.000	0.000	0.000	0.000
248	A	402	HOH	0	0.011	0.003	25.933	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	403	HOH	0	-0.039	-0.029	32.847	0.002	0.002	0.000	0.000	0.000	0.000
250	A	404	HOH	0	-0.048	-0.031	36.264	0.000	0.000	0.000	0.000	0.000	0.000
251	A	406	HOH	0	-0.048	-0.038	52.085	0.000	0.000	0.000	0.000	0.000	0.000
252	A	408	HOH	0	0.030	-0.001	16.044	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	414	HOH	0	0.051	0.030	21.520	0.000	0.000	0.000	0.000	0.000	0.000
254	A	416	HOH	0	0.001	0.017	40.524	0.000	0.000	0.000	0.000	0.000	0.000
255	A	417	HOH	0	-0.014	-0.038	2.722	2.784	0.066	1.310	2.153	-0.744	-0.009
256	A	420	HOH	0	-0.034	-0.051	37.784	0.000	0.000	0.000	0.000	0.000	0.000
257	A	421	HOH	0	0.033	0.022	25.050	0.005	0.005	0.000	0.000	0.000	0.000
258	A	423	HOH	0	-0.052	-0.038	42.835	0.001	0.001	0.000	0.000	0.000	0.000
259	A	427	HOH	0	-0.040	-0.018	39.600	0.001	0.001	0.000	0.000	0.000	0.000
260	A	431	HOH	0	-0.025	-0.020	19.086	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	432	HOH	0	-0.015	-0.022	28.947	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	433	HOH	0	-0.018	-0.011	52.855	0.000	0.000	0.000	0.000	0.000	0.000
263	A	436	HOH	0	-0.028	-0.025	15.085	0.011	0.011	0.000	0.000	0.000	0.000
264	A	439	HOH	0	-0.039	-0.054	49.755	0.001	0.001	0.000	0.000	0.000	0.000
265	A	440	HOH	0	0.026	0.026	16.716	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ACE)