FMO DATABASE

FMODB ID: XQVRY

Calculation Name: 4WFV-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WFV

Chain ID: A

ChEMBL ID:

UniProt ID: Q28133

Base Structure: X-ray

Registration Date: 2018-06-07

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	210
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1752938.748954
FMO2-HF: Nuclear repulsion	1686472.750984
FMO2-HF: Total energy	-66465.99797
FMO2-MP2: Total energy	-66656.875339

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
0.848	3.429	0.097	-1.158	-1.519	-0.004

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.023

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	5	ALA	0	-0.005	-0.009	3.609	0.501	1.276	0.007	-0.301	-0.480	0.001
4	A	6	GLU	-1	-0.948	-0.969	3.105	-0.816	0.833	0.091	-0.822	-0.918	-0.005
5	A	7	ILE	0	-0.044	0.003	4.714	0.664	0.821	-0.001	-0.035	-0.121	0.000
6	A	8	ASP	-1	-0.768	-0.832	6.563	-0.308	-0.308	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.029	-0.002	10.216	0.107	0.107	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.035	-0.030	12.255	0.123	0.123	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.836	0.927	11.725	0.473	0.473	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.021	0.022	11.477	0.035	0.035	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.018	0.010	15.174	0.043	0.043	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.021	0.006	18.962	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.934	-0.985	21.360	-0.116	-0.116	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.108	-0.040	15.753	0.022	0.022	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.887	0.939	21.518	0.088	0.088	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.007	0.015	20.227	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.074	-0.041	20.594	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.022	-0.023	19.261	0.015	0.015	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.061	0.044	19.404	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.018	0.017	18.213	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.052	0.016	19.126	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.751	-0.868	20.819	0.064	0.064	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.041	-0.023	22.248	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.969	0.984	25.258	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.774	-0.852	26.366	0.008	0.008	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.813	0.875	24.849	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.001	0.015	22.266	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.013	0.017	25.722	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.829	-0.892	28.930	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.026	-0.001	31.277	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.022	0.026	29.096	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.017	-0.003	27.605	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.004	-0.002	22.372	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.756	0.865	23.496	0.012	0.012	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.028	0.011	22.791	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.021	-0.028	23.791	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.041	-0.044	18.550	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.722	0.836	23.646	0.073	0.073	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.868	0.921	23.254	0.126	0.126	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.007	0.019	17.298	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.835	-0.881	20.924	-0.181	-0.181	0.000	0.000	0.000	0.000
42	A	48	CYS	0	-0.064	-0.030	15.270	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.009	-0.006	19.942	0.022	0.022	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.055	-0.047	20.779	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.831	-0.902	18.231	-0.262	-0.262	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.811	-0.877	16.351	-0.274	-0.274	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.036	-0.043	18.532	0.029	0.029	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.002	0.011	15.074	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.013	0.002	19.627	0.025	0.025	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.040	0.012	18.591	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.001	-0.009	22.618	0.011	0.011	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.014	-0.015	24.340	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.033	0.008	26.426	0.006	0.006	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.022	0.031	28.128	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.831	0.890	30.229	0.027	0.027	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.864	-0.894	33.232	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.017	-0.004	36.018	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.034	-0.010	36.933	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.035	-0.013	37.890	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	154	CYS	0	-0.054	-0.006	31.343	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.004	-0.001	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.018	-0.005	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.005	-0.002	28.691	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.002	-0.006	26.278	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.858	-0.891	24.083	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.045	-0.029	23.236	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.008	0.013	18.786	0.009	0.009	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.871	0.935	19.993	0.154	0.154	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.865	0.933	12.859	0.443	0.443	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.103	-0.059	15.114	0.032	0.032	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.889	-0.966	12.911	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.017	0.009	9.814	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.077	-0.060	7.346	0.190	0.190	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.027	0.017	10.178	0.048	0.048	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.061	-0.042	12.333	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.032	0.017	15.892	0.024	0.024	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.004	-0.014	19.166	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.825	-0.845	22.081	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.010	0.017	24.294	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.004	0.002	25.422	0.006	0.006	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.051	0.037	26.546	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.038	-0.071	22.354	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.053	-0.026	19.600	0.017	0.017	0.000	0.000	0.000	0.000
84	A	87	THR	0	0.023	0.020	15.286	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.002	-0.003	13.815	0.017	0.017	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.779	-0.878	7.212	-0.237	-0.237	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.009	-0.001	9.122	0.069	0.069	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.031	-0.018	6.319	-0.250	-0.250	0.000	0.000	0.000	0.000
89	A	92	HIS	0	0.011	0.001	5.886	0.030	0.030	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.002	0.006	8.026	0.080	0.080	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.008	0.008	9.854	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.820	-0.932	12.464	-0.246	-0.246	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.014	-0.013	15.834	0.014	0.014	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.045	-0.005	13.171	0.024	0.024	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.015	0.011	12.571	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.026	-0.008	10.544	0.062	0.062	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.017	-0.014	10.811	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.041	-0.059	10.912	0.074	0.074	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.020	0.001	12.752	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.849	-0.875	15.346	0.096	0.096	0.000	0.000	0.000	0.000
101	A	104	ASN	0	0.017	-0.001	17.863	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	105	TYR	0	-0.034	-0.022	21.484	0.012	0.012	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.729	-0.836	24.320	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.004	0.004	27.826	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-1.011	-0.977	29.485	0.014	0.014	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.772	0.838	26.550	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.020	0.006	20.729	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.036	-0.014	21.296	0.010	0.010	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.836	0.931	15.429	-0.144	-0.144	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.011	-0.016	17.187	0.008	0.008	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.021	-0.031	13.312	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.795	-0.876	15.223	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.020	0.005	15.110	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.003	-0.001	16.133	0.015	0.015	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.025	-0.006	17.082	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.967	1.018	18.657	0.193	0.193	0.000	0.000	0.000	0.000
117	A	120	GLY	0	-0.020	0.002	21.565	0.009	0.009	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.031	-0.004	24.054	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.019	-0.020	23.659	0.007	0.007	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.040	0.037	16.562	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.002	0.006	19.376	0.015	0.015	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.026	-0.011	20.035	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.882	-0.929	15.648	0.020	0.020	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.782	-0.884	15.513	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.012	-0.012	15.613	0.007	0.007	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.928	-0.944	14.787	0.211	0.211	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.962	0.981	11.387	0.022	0.022	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.037	-0.022	12.090	0.040	0.040	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.003	-0.007	13.838	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.000	0.013	11.081	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.011	-0.010	7.362	0.043	0.043	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.022	0.030	10.733	0.005	0.005	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.017	-0.020	13.948	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.908	-0.949	8.104	0.823	0.823	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.827	0.912	5.922	-0.457	-0.457	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.013	0.003	12.808	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.020	0.000	15.377	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.017	0.008	17.418	0.014	0.014	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.064	0.003	17.009	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.918	-0.961	20.545	0.083	0.083	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.079	-0.035	22.779	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.030	0.003	19.260	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.818	-0.885	22.611	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.035	-0.036	23.479	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.070	0.029	22.989	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	ILE	0	0.014	0.017	25.346	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.879	0.940	26.978	0.010	0.010	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.017	0.025	29.385	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.762	-0.851	27.891	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.029	-0.013	30.414	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.003	0.006	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	PRO	-1	-0.890	-0.934	30.439	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	201	HOH	0	0.018	0.020	32.684	0.001	0.001	0.000	0.000	0.000	0.000
154	A	202	HOH	0	-0.023	-0.008	30.589	0.000	0.000	0.000	0.000	0.000	0.000
155	A	203	HOH	0	-0.028	-0.029	27.132	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	204	HOH	0	-0.006	-0.001	31.883	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	HOH	0	-0.044	-0.040	29.195	0.001	0.001	0.000	0.000	0.000	0.000
158	A	206	HOH	0	-0.055	-0.041	12.435	0.022	0.022	0.000	0.000	0.000	0.000
159	A	207	HOH	0	0.004	-0.004	21.695	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	208	HOH	0	-0.099	-0.084	33.649	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	HOH	0	-0.069	-0.045	21.535	0.006	0.006	0.000	0.000	0.000	0.000
162	A	210	HOH	0	-0.023	-0.016	7.098	0.210	0.210	0.000	0.000	0.000	0.000
163	A	211	HOH	0	-0.031	-0.025	18.258	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	212	HOH	0	-0.053	-0.049	14.824	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	213	HOH	0	-0.023	-0.024	16.351	0.009	0.009	0.000	0.000	0.000	0.000
166	A	214	HOH	0	-0.028	-0.029	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	215	HOH	0	-0.043	-0.030	8.158	0.100	0.100	0.000	0.000	0.000	0.000
168	A	216	HOH	0	-0.005	-0.006	7.779	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	217	HOH	0	-0.044	-0.035	16.769	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	218	HOH	0	0.021	0.024	16.152	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	219	HOH	0	0.028	0.027	16.521	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	220	HOH	0	-0.011	-0.008	30.177	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	221	HOH	0	-0.031	-0.022	22.460	0.002	0.002	0.000	0.000	0.000	0.000
174	A	222	HOH	0	-0.039	-0.027	36.347	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	223	HOH	0	-0.032	-0.046	30.224	0.000	0.000	0.000	0.000	0.000	0.000
176	A	224	HOH	0	0.046	0.030	29.594	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	225	HOH	0	-0.026	-0.018	28.081	0.002	0.002	0.000	0.000	0.000	0.000
178	A	226	HOH	0	-0.041	-0.025	16.403	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	227	HOH	0	0.029	0.005	17.540	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	228	HOH	0	0.027	0.019	23.718	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	229	HOH	0	0.011	0.006	30.529	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	HOH	0	-0.049	-0.049	29.906	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	231	HOH	0	0.024	0.009	25.560	0.003	0.003	0.000	0.000	0.000	0.000
184	A	232	HOH	0	0.028	0.018	24.883	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	237	HOH	0	-0.011	-0.006	25.881	0.002	0.002	0.000	0.000	0.000	0.000
186	A	238	HOH	0	-0.008	0.000	24.924	0.002	0.002	0.000	0.000	0.000	0.000
187	A	240	HOH	0	-0.015	-0.012	13.012	0.001	0.001	0.000	0.000	0.000	0.000
188	A	241	HOH	0	-0.037	-0.026	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	242	HOH	0	-0.009	-0.010	29.018	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	HOH	0	-0.023	-0.016	21.563	0.002	0.002	0.000	0.000	0.000	0.000
191	A	244	HOH	0	-0.047	-0.034	15.866	0.014	0.014	0.000	0.000	0.000	0.000
192	A	245	HOH	0	-0.002	-0.007	10.730	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	246	HOH	0	0.003	-0.002	29.900	0.001	0.001	0.000	0.000	0.000	0.000
194	A	247	HOH	0	0.021	0.015	25.129	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	248	HOH	0	-0.003	0.003	8.474	0.047	0.047	0.000	0.000	0.000	0.000
196	A	249	HOH	0	-0.004	-0.004	19.618	0.000	0.000	0.000	0.000	0.000	0.000
197	A	250	HOH	0	-0.086	-0.072	21.537	0.002	0.002	0.000	0.000	0.000	0.000
198	A	252	HOH	0	-0.061	-0.046	17.779	0.009	0.009	0.000	0.000	0.000	0.000
199	A	253	HOH	0	-0.113	-0.104	26.587	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	255	HOH	0	-0.050	-0.038	15.157	0.002	0.002	0.000	0.000	0.000	0.000
201	A	256	HOH	0	-0.014	-0.013	33.227	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	257	HOH	0	-0.002	0.009	28.340	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	258	HOH	0	-0.009	-0.003	28.738	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	259	HOH	0	0.007	0.010	27.965	0.000	0.000	0.000	0.000	0.000	0.000
205	A	260	HOH	0	-0.035	-0.022	5.977	-0.257	-0.257	0.000	0.000	0.000	0.000
206	A	261	HOH	0	-0.005	-0.004	6.909	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	262	HOH	0	0.007	0.002	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	264	HOH	0	0.023	0.015	26.535	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	265	HOH	0	-0.041	-0.037	28.686	0.001	0.001	0.000	0.000	0.000	0.000
210	A	267	HOH	0	0.030	0.014	13.399	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)