FMO DATABASE

FMODB ID: XY9Q2

Calculation Name: 3NR5-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NR5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H063

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	243
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1924159.257732
FMO2-HF: Nuclear repulsion	1852323.625604
FMO2-HF: Total energy	-71835.632128
FMO2-MP2: Total energy	-72041.015409

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:-1:ACE)

Summations of interaction energy for fragment #1(A:-1: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.
2.191	-0.802	8.742	-2.72	-3.029	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / 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	1	MET	0	0.019	0.037	3.918	0.872	1.543	-0.007	-0.225	-0.439	0.000
4	A	2	LYS	1	0.929	0.971	6.636	-0.295	-0.295	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.036	0.022	8.085	0.034	0.034	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.110	-0.053	11.700	0.078	0.078	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.958	-0.975	14.173	0.031	0.031	0.000	0.000	0.000	0.000
8	A	6	ASN	0	-0.009	-0.021	17.577	0.007	0.007	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.062	0.035	20.647	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	8	SER	0	0.037	0.008	24.073	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	9	PHE	0	-0.024	-0.019	19.274	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.891	-0.916	22.228	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.032	0.025	24.377	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	12	ILE	0	-0.021	-0.011	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	13	ASN	0	0.031	0.013	21.812	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.037	-0.015	26.212	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	15	GLN	0	-0.047	-0.033	29.112	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.065	0.003	26.487	0.000	0.000	0.000	0.000	0.000	0.000
19	A	17	THR	0	0.030	0.011	29.677	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	18	VAL	0	0.003	0.012	31.955	0.004	0.004	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.862	-0.932	31.843	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.169	-0.124	35.456	0.005	0.005	0.000	0.000	0.000	0.000
23	A	21	GLY	0	0.058	0.003	38.267	0.001	0.001	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.976	-0.968	37.357	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.054	0.014	35.396	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	24	HIS	0	0.006	0.004	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.009	0.005	26.297	0.003	0.003	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.002	0.010	29.387	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.072	-0.014	25.796	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.811	0.920	19.287	0.117	0.117	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.009	-0.008	21.073	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.708	-0.807	16.292	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.015	-0.030	15.802	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.021	0.000	10.389	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	33	SER	0	-0.053	-0.018	8.651	0.078	0.078	0.000	0.000	0.000	0.000
36	A	34	CYS	0	0.008	0.002	7.117	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.906	0.987	2.361	3.474	-1.085	8.688	-2.200	-1.928	-0.003
38	A	36	PRO	0	0.026	0.026	4.194	-0.543	-0.548	-0.001	-0.016	0.022	0.000
39	A	37	LEU	0	0.009	0.020	4.344	-0.051	0.080	-0.001	-0.020	-0.111	0.000
40	A	38	SER	0	0.025	0.015	6.784	0.160	0.160	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.855	-0.948	9.567	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.886	0.933	12.624	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	CYS	0	-0.022	0.018	10.633	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	42	SER	0	0.021	0.001	12.954	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.975	0.982	14.683	0.226	0.226	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.937	0.964	10.512	0.108	0.108	0.000	0.000	0.000	0.000
47	A	45	THR	0	0.019	0.012	11.635	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.037	0.031	13.718	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.003	0.002	6.446	0.039	0.039	0.000	0.000	0.000	0.000
50	A	48	TYR	0	0.004	-0.036	6.081	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.014	0.014	10.543	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.060	0.037	12.797	0.008	0.008	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.006	0.000	8.135	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.042	-0.030	10.261	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	53	LEU	0	0.001	0.017	12.229	0.043	0.043	0.000	0.000	0.000	0.000
56	A	54	ASN	0	0.030	0.017	11.527	0.122	0.122	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.876	-0.931	9.153	-0.527	-0.527	0.000	0.000	0.000	0.000
58	A	56	SER	0	-0.069	-0.033	12.016	0.079	0.079	0.000	0.000	0.000	0.000
59	A	57	PHE	0	0.078	0.035	15.430	0.035	0.035	0.000	0.000	0.000	0.000
60	A	58	ARG	1	0.851	0.967	9.994	0.404	0.404	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.075	-0.055	16.233	0.015	0.015	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.844	-0.902	18.114	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	61	TYR	0	0.049	0.020	19.272	0.008	0.008	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.797	-0.874	15.461	-0.437	-0.437	0.000	0.000	0.000	0.000
65	A	63	PHE	0	0.028	0.002	15.928	0.027	0.027	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.063	-0.055	14.247	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	65	THR	0	-0.026	-0.016	15.652	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.021	0.036	18.082	0.032	0.032	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.962	0.980	19.353	0.141	0.141	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.081	-0.064	20.618	0.000	0.000	0.000	0.000	0.000	0.000
71	A	69	HIS	0	-0.064	-0.042	21.590	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.694	-0.800	22.182	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	71	PHE	0	-0.044	-0.024	17.670	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	72	SER	0	-0.016	0.004	22.062	0.014	0.014	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.846	0.916	21.915	0.086	0.086	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.775	-0.882	23.676	-0.092	-0.092	0.000	0.000	0.000	0.000
77	A	75	PRO	0	-0.026	-0.002	25.989	0.003	0.003	0.000	0.000	0.000	0.000
78	A	76	SER	0	-0.026	-0.015	28.470	0.007	0.007	0.000	0.000	0.000	0.000
79	A	77	LEU	0	0.087	0.037	26.230	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	78	SER	0	-0.004	-0.019	28.626	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	TRP	0	-0.041	-0.011	29.918	0.005	0.005	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.039	0.022	25.785	0.000	0.000	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.003	0.011	29.168	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.022	-0.020	30.650	0.003	0.003	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.016	0.019	30.600	0.002	0.002	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.009	0.007	27.434	0.000	0.000	0.000	0.000	0.000	0.000
87	A	85	ASN	0	0.001	-0.005	30.644	0.001	0.001	0.000	0.000	0.000	0.000
88	A	86	CYS	0	-0.054	-0.022	33.711	0.004	0.004	0.000	0.000	0.000	0.000
89	A	87	SER	0	0.070	0.049	31.995	0.001	0.001	0.000	0.000	0.000	0.000
90	A	88	LEU	0	0.033	0.011	29.235	0.001	0.001	0.000	0.000	0.000	0.000
91	A	89	PHE	0	-0.044	-0.007	33.537	0.003	0.003	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.047	-0.026	36.816	0.004	0.004	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.039	0.031	34.258	0.002	0.002	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.009	0.004	33.496	0.002	0.002	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.913	0.957	36.679	0.039	0.039	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.962	-0.998	39.494	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.855	-0.913	37.876	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	96	PHE	0	-0.034	-0.026	32.151	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.864	0.936	36.409	0.020	0.020	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.869	-0.937	37.464	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	99	LEU	0	0.055	0.047	30.514	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.891	0.959	32.214	0.032	0.032	0.000	0.000	0.000	0.000
103	A	101	PRO	0	-0.024	-0.028	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	102	GLN	0	0.059	0.049	30.011	0.000	0.000	0.000	0.000	0.000	0.000
105	A	103	LEU	0	0.049	0.012	26.275	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	TRP	0	-0.032	-0.038	26.235	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	105	ASN	0	0.030	0.028	27.619	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	ALA	0	-0.001	0.019	25.156	0.003	0.003	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.028	0.012	22.241	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.793	-0.879	22.752	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.972	-0.981	24.092	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.793	-0.846	17.379	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	ILE	0	-0.079	-0.048	16.493	0.005	0.005	0.000	0.000	0.000	0.000
114	A	112	CYS	0	-0.050	-0.011	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	LEU	0	0.109	0.037	22.913	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	114	ALA	0	-0.036	-0.015	24.439	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.800	-0.855	21.208	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	CYS	0	-0.102	-0.023	20.351	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.867	-0.930	19.050	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	118	ILE	0	0.001	-0.007	19.763	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.032	-0.030	17.987	0.003	0.003	0.000	0.000	0.000	0.000
122	A	120	SER	0	0.013	-0.003	21.258	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	TYR	0	-0.049	-0.059	20.097	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	122	ASN	0	0.004	-0.009	22.196	0.017	0.017	0.000	0.000	0.000	0.000
125	A	123	PRO	0	0.020	0.030	24.223	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.793	-0.878	25.485	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.001	-0.022	28.065	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.938	-0.966	29.398	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.078	-0.029	24.847	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.769	-0.893	25.041	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	129	PRO	0	-0.038	-0.017	22.320	0.007	0.007	0.000	0.000	0.000	0.000
132	A	130	PHE	0	-0.078	-0.024	22.132	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	GLY	0	0.032	0.042	27.010	0.009	0.009	0.000	0.000	0.000	0.000
134	A	132	GLU	-1	-0.970	-0.984	30.260	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.755	-0.854	30.539	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	134	GLY	0	-0.033	-0.013	33.490	0.004	0.004	0.000	0.000	0.000	0.000
137	A	135	SER	0	-0.042	-0.005	32.188	0.004	0.004	0.000	0.000	0.000	0.000
138	A	136	LEU	0	-0.047	-0.030	34.461	0.001	0.001	0.000	0.000	0.000	0.000
139	A	137	TRP	0	-0.057	-0.024	29.607	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	138	SER	0	0.043	0.014	27.814	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	139	PHE	0	-0.034	-0.013	25.178	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	ASN	0	0.035	0.038	21.268	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	141	TYR	0	-0.022	-0.010	22.002	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	142	PHE	0	-0.005	-0.010	15.780	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	143	PHE	0	0.010	0.002	18.583	0.013	0.013	0.000	0.000	0.000	0.000
146	A	144	TYR	0	-0.018	-0.038	11.694	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	145	ASN	0	0.056	0.031	16.123	0.022	0.022	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.949	0.959	14.667	0.129	0.129	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.799	0.883	14.754	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.008	-0.014	15.383	0.031	0.031	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.815	0.933	9.880	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	150	ARG	1	0.915	0.955	10.806	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.016	-0.004	11.866	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.015	0.019	14.326	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	PHE	0	-0.052	-0.027	16.121	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	154	PHE	0	0.036	0.004	18.038	0.016	0.016	0.000	0.000	0.000	0.000
157	A	155	SER	0	0.002	-0.008	21.239	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	CYS	0	-0.031	0.006	23.139	0.010	0.010	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.876	0.915	26.640	0.109	0.109	0.000	0.000	0.000	0.000
160	A	158	SER	-1	-0.820	-0.891	29.668	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	159	HOH	0	-0.034	-0.032	14.710	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	160	HOH	0	0.009	0.005	25.311	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	161	HOH	0	-0.040	-0.027	35.193	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	HOH	0	0.002	-0.007	24.189	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	163	HOH	0	-0.027	-0.019	25.384	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	HOH	0	-0.007	-0.016	8.674	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	165	HOH	0	-0.010	-0.026	30.910	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	HOH	0	0.004	-0.003	16.640	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	167	HOH	0	-0.024	-0.015	9.715	0.058	0.058	0.000	0.000	0.000	0.000
170	A	168	HOH	0	0.042	0.023	29.304	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	HOH	0	-0.088	-0.064	17.535	0.009	0.009	0.000	0.000	0.000	0.000
172	A	170	HOH	0	-0.017	-0.005	9.126	0.048	0.048	0.000	0.000	0.000	0.000
173	A	171	HOH	0	-0.015	-0.002	19.265	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	HOH	0	-0.019	-0.016	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	HOH	0	-0.028	-0.029	24.380	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	HOH	0	-0.023	-0.010	8.014	0.062	0.062	0.000	0.000	0.000	0.000
177	A	175	HOH	0	0.009	-0.001	28.834	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	HOH	0	-0.046	-0.032	24.722	0.000	0.000	0.000	0.000	0.000	0.000
179	A	177	HOH	0	0.018	0.016	12.090	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	178	HOH	0	-0.045	-0.037	38.355	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	HOH	0	0.026	0.008	10.970	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	181	HOH	0	-0.035	-0.025	38.398	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HOH	0	-0.044	-0.032	25.624	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	HOH	0	-0.064	-0.035	23.613	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	HOH	0	-0.004	-0.002	18.881	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	HOH	0	-0.016	-0.014	24.032	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	HOH	0	-0.077	-0.048	17.197	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	HOH	0	-0.025	-0.023	30.823	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	HOH	0	-0.015	-0.025	27.524	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	HOH	0	-0.023	-0.024	23.529	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	194	HOH	0	-0.018	-0.010	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	HOH	0	0.048	0.034	44.737	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	HOH	0	0.005	-0.003	12.768	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	199	HOH	0	-0.001	0.001	9.930	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	HOH	0	-0.020	-0.021	13.238	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	202	HOH	0	0.038	0.022	15.167	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	HOH	0	0.007	0.011	31.089	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	HOH	0	-0.025	-0.026	23.582	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	HOH	0	-0.030	-0.021	29.080	0.001	0.001	0.000	0.000	0.000	0.000
200	A	207	HOH	0	-0.041	-0.035	35.784	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	HOH	0	-0.001	0.022	30.820	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	HOH	0	-0.031	-0.029	28.685	0.002	0.002	0.000	0.000	0.000	0.000
203	A	211	HOH	0	-0.044	-0.037	30.751	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	212	HOH	0	0.035	0.023	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	HOH	0	-0.018	-0.012	27.988	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	HOH	0	-0.034	-0.025	26.717	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	HOH	0	-0.040	-0.035	21.136	0.004	0.004	0.000	0.000	0.000	0.000
208	A	217	HOH	0	-0.005	-0.010	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	218	HOH	0	-0.011	-0.011	19.315	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	221	HOH	0	0.011	0.042	22.300	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	223	HOH	0	-0.027	-0.027	29.664	0.001	0.001	0.000	0.000	0.000	0.000
212	A	227	HOH	0	-0.023	-0.032	7.253	0.064	0.064	0.000	0.000	0.000	0.000
213	A	228	HOH	0	0.046	0.027	28.820	0.000	0.000	0.000	0.000	0.000	0.000
214	A	230	HOH	0	-0.008	-0.007	18.688	0.006	0.006	0.000	0.000	0.000	0.000
215	A	231	HOH	0	0.001	-0.009	19.132	0.008	0.008	0.000	0.000	0.000	0.000
216	A	232	HOH	0	-0.063	-0.036	14.124	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	233	HOH	0	0.003	0.000	35.837	0.000	0.000	0.000	0.000	0.000	0.000
218	A	235	HOH	0	-0.036	-0.020	37.541	0.002	0.002	0.000	0.000	0.000	0.000
219	A	242	HOH	0	0.016	0.016	9.735	0.029	0.029	0.000	0.000	0.000	0.000
220	A	244	HOH	0	-0.003	-0.006	13.231	0.028	0.028	0.000	0.000	0.000	0.000
221	A	246	HOH	0	-0.004	0.002	16.662	0.013	0.013	0.000	0.000	0.000	0.000
222	A	247	HOH	0	-0.039	-0.021	29.325	0.003	0.003	0.000	0.000	0.000	0.000
223	A	250	HOH	0	-0.023	-0.051	3.078	-0.488	0.281	0.063	-0.259	-0.573	-0.003
224	A	251	HOH	0	0.015	0.014	15.290	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	254	HOH	0	-0.027	-0.021	34.279	0.002	0.002	0.000	0.000	0.000	0.000
226	A	257	HOH	0	-0.048	-0.027	19.222	0.003	0.003	0.000	0.000	0.000	0.000
227	A	259	HOH	0	-0.054	-0.047	29.790	0.000	0.000	0.000	0.000	0.000	0.000
228	A	260	HOH	0	-0.042	-0.025	22.703	0.005	0.005	0.000	0.000	0.000	0.000
229	A	266	HOH	0	-0.033	-0.025	6.731	0.033	0.033	0.000	0.000	0.000	0.000
230	A	268	HOH	0	-0.009	-0.011	9.742	-0.089	-0.089	0.000	0.000	0.000	0.000
231	A	274	HOH	0	-0.044	-0.024	29.762	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	275	HOH	0	-0.005	-0.009	32.716	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	276	HOH	0	-0.027	-0.013	16.322	0.002	0.002	0.000	0.000	0.000	0.000
234	A	278	HOH	0	-0.050	-0.038	28.430	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	279	HOH	0	-0.026	-0.035	24.812	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	280	HOH	0	-0.021	-0.017	13.570	0.017	0.017	0.000	0.000	0.000	0.000
237	A	281	HOH	0	-0.025	-0.022	26.611	0.001	0.001	0.000	0.000	0.000	0.000
238	A	282	HOH	0	-0.009	-0.002	40.762	0.001	0.001	0.000	0.000	0.000	0.000
239	A	289	HOH	0	-0.008	0.004	29.114	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	291	HOH	0	0.068	0.045	25.509	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	294	HOH	0	-0.010	-0.003	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	295	HOH	0	0.021	0.013	37.005	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	298	HOH	0	-0.033	-0.018	13.390	-0.012	-0.012	0.000	0.000	0.000	0.000

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