FMO DATABASE

FMODB ID: PJ469

Calculation Name: 1NOG-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NOG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HIA7

Base Structure: X-ray

Registration Date: 2019-02-15

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	255
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1757050.815465
FMO2-HF: Nuclear repulsion	1690362.232596
FMO2-HF: Total energy	-66688.582869
FMO2-MP2: Total energy	-66881.943852

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:22:ACE)

Summations of interaction energy for fragment #1(A:22: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.
26.868	-2.708	39.956	-2.269	-8.11	-0.033

Interaction energy analysis for fragmet #1(A:22:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : -0.079

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	24	PRO	0	0.067	0.027	2.574	5.157	0.878	0.434	4.969	-1.124	-0.004
4	A	25	VAL	0	0.071	0.025	2.286	8.293	2.580	13.905	-4.919	-3.273	-0.025
5	A	26	VAL	0	0.066	0.033	3.684	-0.818	-0.249	0.043	-0.290	-0.321	-0.001
6	A	27	GLU	-1	-0.835	-0.828	1.992	15.524	-4.551	25.003	-2.539	-2.390	0.002
7	A	28	VAL	0	-0.019	-0.008	2.909	1.200	0.707	0.048	0.958	-0.513	-0.001
8	A	29	GLN	0	-0.034	-0.005	4.859	-0.095	-0.071	-0.001	-0.007	-0.016	0.000
9	A	30	GLY	0	0.046	0.032	6.377	0.079	0.079	0.000	0.000	0.000	0.000
10	A	31	THR	0	-0.025	-0.019	6.597	0.134	0.134	0.000	0.000	0.000	0.000
11	A	32	ILE	0	-0.056	-0.014	8.803	0.031	0.031	0.000	0.000	0.000	0.000
12	A	33	ASP	-1	-0.770	-0.807	10.661	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	34	GLU	-1	-0.795	-0.855	11.737	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	35	LEU	0	-0.006	0.005	12.833	0.017	0.017	0.000	0.000	0.000	0.000
15	A	36	ASN	0	0.015	-0.010	14.678	0.011	0.011	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.032	-0.018	16.405	0.000	0.000	0.000	0.000	0.000	0.000
17	A	38	PHE	0	0.029	0.002	16.727	0.009	0.009	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.010	-0.004	18.376	0.005	0.005	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.043	0.025	20.677	0.000	0.000	0.000	0.000	0.000	0.000
20	A	41	TYR	0	-0.021	-0.007	22.271	0.000	0.000	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.039	0.005	23.407	0.001	0.001	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.061	-0.016	24.836	0.002	0.002	0.000	0.000	0.000	0.000
23	A	44	VAL	0	-0.020	-0.006	26.722	0.000	0.000	0.000	0.000	0.000	0.000
24	A	45	LEU	0	0.021	0.017	27.565	0.000	0.000	0.000	0.000	0.000	0.000
25	A	46	SER	0	0.012	0.025	29.093	0.002	0.002	0.000	0.000	0.000	0.000
26	A	47	ARG	1	0.870	0.930	30.958	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	48	TRP	0	0.041	0.022	32.773	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	ASP	-1	-0.698	-0.828	32.709	0.012	0.012	0.000	0.000	0.000	0.000
29	A	50	ASP	-1	-0.823	-0.884	32.379	0.030	0.030	0.000	0.000	0.000	0.000
30	A	51	ILE	0	0.021	0.002	28.044	0.003	0.003	0.000	0.000	0.000	0.000
31	A	52	ARG	1	0.851	0.914	28.015	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	53	ASN	0	0.004	-0.007	27.994	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	54	ASP	-1	-0.790	-0.845	25.990	0.048	0.048	0.000	0.000	0.000	0.000
34	A	55	LEU	0	0.010	0.001	23.306	0.005	0.005	0.000	0.000	0.000	0.000
35	A	56	PHE	0	0.049	0.032	23.066	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	ARG	1	0.908	0.966	23.748	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	58	ILE	0	0.028	0.015	19.052	0.003	0.003	0.000	0.000	0.000	0.000
38	A	59	GLN	0	0.005	0.018	19.213	0.006	0.006	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.047	-0.030	19.043	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.724	-0.842	18.989	0.064	0.064	0.000	0.000	0.000	0.000
41	A	62	LEU	0	-0.049	-0.028	14.030	0.019	0.019	0.000	0.000	0.000	0.000
42	A	63	PHE	0	0.011	0.017	14.406	0.000	0.000	0.000	0.000	0.000	0.000
43	A	64	VAL	0	0.001	0.009	15.606	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	65	LEU	0	-0.033	-0.019	11.058	0.016	0.016	0.000	0.000	0.000	0.000
45	A	66	GLY	0	0.048	0.021	10.847	0.040	0.040	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.750	-0.882	11.353	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	68	ASP	-1	-0.728	-0.823	13.446	0.182	0.182	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.018	-0.011	7.036	0.024	0.024	0.000	0.000	0.000	0.000
49	A	70	SER	0	-0.034	-0.054	9.560	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	71	THR	0	-0.089	-0.057	10.484	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	72	GLY	0	0.004	0.005	12.033	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	73	GLY	0	-0.004	0.007	13.077	0.007	0.007	0.000	0.000	0.000	0.000
53	A	74	LYS	1	0.894	0.943	15.851	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	75	GLY	0	0.004	0.015	17.116	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	76	ARG	1	0.863	0.922	18.676	0.010	0.010	0.000	0.000	0.000	0.000
56	A	77	THR	0	-0.011	0.002	17.193	0.008	0.008	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.030	-0.021	15.486	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	79	THR	0	0.032	-0.002	18.387	0.014	0.014	0.000	0.000	0.000	0.000
59	A	80	ARG	1	0.830	0.901	21.853	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.695	-0.823	23.710	0.073	0.073	0.000	0.000	0.000	0.000
61	A	82	MET	0	-0.023	0.021	18.902	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	83	ILE	0	-0.021	-0.016	19.263	0.002	0.002	0.000	0.000	0.000	0.000
63	A	84	ASP	-1	-0.846	-0.937	22.518	0.088	0.088	0.000	0.000	0.000	0.000
64	A	85	TYR	0	-0.028	-0.027	25.280	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	86	LEU	0	0.005	0.003	20.530	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.856	-0.922	24.534	0.111	0.111	0.000	0.000	0.000	0.000
67	A	88	ALA	0	0.042	0.020	26.566	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.818	0.887	27.578	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	90	VAL	0	-0.009	0.012	25.270	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.927	0.967	28.548	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	92	GLU	-1	-0.789	-0.861	31.693	0.038	0.038	0.000	0.000	0.000	0.000
72	A	93	MET	0	0.064	0.035	27.817	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.850	0.907	28.350	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	95	ALA	0	-0.049	-0.004	33.274	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.756	-0.848	35.625	0.030	0.030	0.000	0.000	0.000	0.000
76	A	97	ILE	0	-0.013	-0.005	32.831	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.043	0.047	36.161	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	LYS	1	0.921	0.939	35.867	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	100	ILE	0	0.028	0.012	30.572	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	101	GLU	-1	-0.885	-0.927	33.462	0.044	0.044	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.019	-0.023	29.156	0.002	0.002	0.000	0.000	0.000	0.000
82	A	103	PHE	0	-0.001	0.001	28.065	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.046	0.028	28.962	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	105	VAL	0	0.008	-0.001	28.404	0.005	0.005	0.000	0.000	0.000	0.000
85	A	106	PRO	0	-0.056	-0.010	25.148	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	107	GLY	0	0.048	0.011	27.769	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	108	GLY	0	0.044	0.035	29.943	0.002	0.002	0.000	0.000	0.000	0.000
88	A	109	SER	0	0.040	0.027	32.200	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	110	VAL	0	0.019	0.003	29.574	0.003	0.003	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.685	-0.838	28.969	0.011	0.011	0.000	0.000	0.000	0.000
91	A	112	SER	0	-0.004	-0.020	28.168	0.002	0.002	0.000	0.000	0.000	0.000
92	A	113	ALA	0	-0.041	-0.018	26.953	0.006	0.006	0.000	0.000	0.000	0.000
93	A	114	SER	0	0.001	0.002	24.589	0.004	0.004	0.000	0.000	0.000	0.000
94	A	115	LEU	0	0.029	0.017	23.061	0.004	0.004	0.000	0.000	0.000	0.000
95	A	116	HIS	0	-0.023	-0.017	22.473	0.017	0.017	0.000	0.000	0.000	0.000
96	A	117	MET	0	-0.030	-0.007	20.699	0.009	0.009	0.000	0.000	0.000	0.000
97	A	118	ALA	0	0.043	0.025	18.638	0.009	0.009	0.000	0.000	0.000	0.000
98	A	119	ARG	1	0.883	0.943	17.670	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	120	ALA	0	-0.033	-0.012	17.579	0.027	0.027	0.000	0.000	0.000	0.000
100	A	121	VAL	0	0.046	0.032	13.100	0.040	0.040	0.000	0.000	0.000	0.000
101	A	122	SER	0	0.051	-0.004	12.992	0.040	0.040	0.000	0.000	0.000	0.000
102	A	123	ARG	1	0.930	0.970	13.567	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	124	ARG	1	0.846	0.906	9.548	0.002	0.002	0.000	0.000	0.000	0.000
104	A	125	LEU	0	0.053	0.023	8.354	0.148	0.148	0.000	0.000	0.000	0.000
105	A	126	GLU	-1	-0.783	-0.865	9.078	0.423	0.423	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.839	0.912	10.026	-0.211	-0.211	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.886	0.959	4.587	-0.548	-0.481	-0.001	-0.012	-0.054	0.000
108	A	129	ILE	0	0.049	0.030	5.520	0.722	0.722	0.000	0.000	0.000	0.000
109	A	130	VAL	0	0.000	0.006	7.637	0.078	0.078	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.030	0.001	5.684	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	132	ALA	0	0.020	0.011	3.647	-0.024	0.088	0.004	-0.041	-0.075	0.000
112	A	133	SER	0	-0.021	-0.007	5.425	-0.475	-0.475	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.915	0.956	8.529	-0.757	-0.757	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.052	-0.023	4.727	-0.118	-0.102	-0.001	-0.004	-0.011	0.000
115	A	136	THR	0	-0.018	0.008	6.160	-0.206	-0.206	0.000	0.000	0.000	0.000
116	A	137	GLU	-1	-0.922	-0.949	8.915	0.304	0.304	0.000	0.000	0.000	0.000
117	A	138	ILE	0	-0.028	-0.010	6.848	0.020	0.020	0.000	0.000	0.000	0.000
118	A	139	ASN	0	-0.021	0.000	11.445	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	140	LYS	1	0.946	0.976	13.925	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	141	ASN	0	0.028	-0.007	16.137	0.020	0.020	0.000	0.000	0.000	0.000
121	A	142	VAL	0	0.034	0.034	10.768	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	143	LEU	0	0.004	0.006	11.947	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	144	ILE	0	-0.030	-0.010	13.692	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	145	TYR	0	-0.011	-0.033	16.073	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	146	ALA	0	0.022	0.011	13.095	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	147	ASN	0	-0.028	0.000	15.158	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.830	0.909	17.490	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	149	LEU	0	0.037	0.032	16.050	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	150	SER	0	0.011	-0.013	16.693	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	151	SER	0	-0.097	-0.038	19.263	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	152	ILE	0	0.050	0.017	21.998	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.021	0.022	19.174	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	154	PHE	0	-0.040	-0.022	23.296	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.027	-0.008	25.079	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	156	HIS	0	0.044	0.002	25.123	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.004	0.017	26.443	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	158	LEU	0	0.010	0.025	28.400	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	159	ILE	0	0.008	0.010	31.131	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	160	SER	0	-0.009	-0.015	30.309	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	161	ASN	0	-0.005	-0.008	32.212	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	162	LYS	1	0.873	0.936	34.652	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.729	0.845	34.672	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.035	0.005	34.786	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	165	ASN	0	-0.035	-0.007	38.581	0.000	0.000	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.001	0.013	35.886	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	PRO	0	0.011	0.019	37.081	0.003	0.003	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.695	-0.809	32.362	0.038	0.038	0.000	0.000	0.000	0.000
148	A	169	LYS	1	0.902	0.956	34.014	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	170	ILE	0	-0.005	-0.004	33.233	0.003	0.003	0.000	0.000	0.000	0.000
150	A	171	TRP	0	-0.044	-0.017	30.563	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	172	NME	0	-0.001	0.008	33.473	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1001	HOH	0	0.012	0.001	30.224	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1002	HOH	0	-0.034	-0.029	28.084	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1003	HOH	0	0.014	-0.002	34.992	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1004	HOH	0	-0.051	-0.045	33.924	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1005	HOH	0	-0.012	-0.009	40.304	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1006	HOH	0	-0.037	-0.025	21.299	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1007	HOH	0	0.022	0.015	36.163	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1008	HOH	0	-0.018	-0.015	15.276	0.013	0.013	0.000	0.000	0.000	0.000
160	A	1009	HOH	0	-0.033	-0.041	23.577	0.004	0.004	0.000	0.000	0.000	0.000
161	A	1010	HOH	0	-0.044	-0.038	25.579	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1011	HOH	0	-0.021	-0.025	31.731	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1012	HOH	0	-0.055	-0.037	22.880	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	1013	HOH	0	0.006	0.005	41.096	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1014	HOH	0	0.000	-0.004	10.261	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	1015	HOH	0	-0.009	-0.003	30.759	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	1017	HOH	0	-0.016	-0.007	24.341	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1018	HOH	0	-0.034	-0.032	9.950	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	1019	HOH	0	0.022	0.016	34.252	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1020	HOH	0	-0.052	-0.047	36.114	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1021	HOH	0	-0.011	-0.016	2.615	-1.290	-1.094	0.522	-0.384	-0.333	-0.004
172	A	1022	HOH	0	-0.010	-0.007	11.222	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	1023	HOH	0	0.035	0.028	18.063	0.005	0.005	0.000	0.000	0.000	0.000
174	A	1024	HOH	0	-0.027	-0.023	33.717	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1025	HOH	0	-0.022	-0.032	16.858	0.005	0.005	0.000	0.000	0.000	0.000
176	A	1026	HOH	0	0.014	0.015	32.793	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1027	HOH	0	-0.033	-0.023	37.671	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1028	HOH	0	-0.052	-0.041	33.143	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1029	HOH	0	-0.032	-0.022	32.759	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1030	HOH	0	0.039	0.028	37.767	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1031	HOH	0	-0.064	-0.053	17.719	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	1033	HOH	0	0.024	0.019	43.146	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1034	HOH	0	-0.028	-0.031	11.420	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	1035	HOH	0	-0.020	-0.021	30.251	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1036	HOH	0	-0.051	-0.034	28.541	0.001	0.001	0.000	0.000	0.000	0.000
186	A	1037	HOH	0	-0.037	-0.034	39.809	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1038	HOH	0	-0.018	-0.018	12.111	0.019	0.019	0.000	0.000	0.000	0.000
188	A	1040	HOH	0	-0.028	-0.020	28.751	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	1041	HOH	0	-0.043	-0.041	6.970	0.064	0.064	0.000	0.000	0.000	0.000
190	A	1042	HOH	0	-0.035	-0.027	35.410	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1043	HOH	0	-0.038	-0.031	21.900	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1044	HOH	0	0.012	-0.006	30.466	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1045	HOH	0	0.038	0.024	17.503	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1047	HOH	0	0.005	0.010	35.275	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1049	HOH	0	-0.015	-0.001	25.732	0.003	0.003	0.000	0.000	0.000	0.000
196	A	1050	HOH	0	-0.018	-0.021	15.201	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	1051	HOH	0	0.027	0.018	28.194	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1052	HOH	0	0.006	0.006	21.688	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	1053	HOH	0	-0.051	-0.034	23.495	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1054	HOH	0	-0.036	-0.029	34.557	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1055	HOH	0	0.004	0.012	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1056	HOH	0	-0.016	-0.027	12.111	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	1058	HOH	0	-0.025	-0.011	25.580	0.004	0.004	0.000	0.000	0.000	0.000
204	A	1059	HOH	0	0.019	0.006	21.214	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1060	HOH	0	-0.013	-0.018	37.586	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1061	HOH	0	-0.007	-0.014	39.393	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1062	HOH	0	0.003	0.009	21.374	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1063	HOH	0	0.040	0.032	25.063	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1064	HOH	0	-0.032	-0.020	14.526	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	1065	HOH	0	0.008	0.001	18.482	0.003	0.003	0.000	0.000	0.000	0.000
211	A	1067	HOH	0	-0.009	0.005	27.937	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1068	HOH	0	-0.044	-0.023	9.804	0.018	0.018	0.000	0.000	0.000	0.000
213	A	1069	HOH	0	-0.018	-0.017	6.994	0.027	0.027	0.000	0.000	0.000	0.000
214	A	1070	HOH	0	0.032	0.019	14.418	0.012	0.012	0.000	0.000	0.000	0.000
215	A	1072	HOH	0	0.007	0.002	24.019	0.006	0.006	0.000	0.000	0.000	0.000
216	A	1073	HOH	0	-0.037	-0.027	6.823	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	1074	HOH	0	-0.075	-0.079	14.376	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	1075	HOH	0	-0.048	-0.021	40.092	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1077	HOH	0	0.002	0.009	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1078	HOH	0	0.008	0.013	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1081	HOH	0	-0.047	-0.030	41.700	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1084	HOH	0	-0.035	-0.020	36.364	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1086	HOH	0	-0.073	-0.075	35.945	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1087	HOH	0	-0.064	-0.058	15.861	0.007	0.007	0.000	0.000	0.000	0.000
225	A	1091	HOH	0	-0.031	-0.019	27.676	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1092	HOH	0	0.005	0.011	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1093	HOH	0	-0.031	-0.016	35.148	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1095	HOH	0	-0.005	-0.004	38.670	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1097	HOH	0	0.004	0.002	15.248	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	1098	HOH	0	0.004	0.010	14.167	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	1110	HOH	0	0.025	0.021	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1503	HOH	0	-0.027	-0.016	42.264	0.001	0.001	0.000	0.000	0.000	0.000
233	A	1507	HOH	0	0.024	0.004	29.286	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1510	HOH	0	-0.036	-0.027	39.156	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1511	HOH	0	-0.040	-0.033	35.879	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1523	HOH	0	-0.031	-0.017	33.386	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1525	HOH	0	-0.037	-0.028	37.660	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1527	HOH	0	-0.043	-0.026	39.072	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1530	HOH	0	-0.037	-0.021	36.906	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1531	HOH	0	0.017	0.013	35.717	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1533	HOH	0	-0.010	-0.010	36.624	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1534	HOH	0	-0.006	-0.016	23.809	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	1536	HOH	0	0.036	0.035	23.351	0.001	0.001	0.000	0.000	0.000	0.000
244	A	1544	HOH	0	-0.063	-0.039	38.559	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1545	HOH	0	-0.011	-0.013	30.044	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1550	HOH	0	0.023	0.011	11.249	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1560	HOH	0	0.043	0.035	31.462	0.002	0.002	0.000	0.000	0.000	0.000
248	A	1562	HOH	0	0.037	0.021	12.209	0.023	0.023	0.000	0.000	0.000	0.000
249	A	1566	HOH	0	-0.046	-0.037	10.342	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	1568	HOH	0	-0.014	-0.012	21.201	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	1569	HOH	0	-0.024	-0.026	11.626	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	1571	HOH	0	-0.031	-0.019	15.355	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	1573	HOH	0	-0.039	-0.030	37.868	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1574	HOH	0	-0.027	-0.040	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1576	HOH	0	0.015	0.004	26.010	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ACE)