FMO DATABASE

FMODB ID: X152Z

Calculation Name: 2ASK-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ASK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5T4W7

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	188
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-835060.993231
FMO2-HF: Nuclear repulsion	785450.54634
FMO2-HF: Total energy	-49610.446892
FMO2-MP2: Total energy	-49742.181588

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:12:ACE)

Summations of interaction energy for fragment #1(A:12: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.
3.976	-3.219	11.432	-1.683	-2.555	-0.018

Interaction energy analysis for fragmet #1(A:12: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 : -0.048

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	14	ARG	1	0.887	0.940	3.687	0.346	1.757	-0.032	-0.401	-0.979	-0.005
4	A	15	GLY	0	0.009	0.028	5.455	0.430	0.430	0.000	0.000	0.000	0.000
5	A	16	CYS	-1	-0.772	-0.865	7.475	-0.939	-0.939	0.000	0.000	0.000	0.000
6	A	17	ARG	1	0.801	0.881	4.262	2.447	2.644	-0.001	-0.063	-0.132	0.000
7	A	18	LEU	0	0.095	0.028	10.368	0.060	0.060	0.000	0.000	0.000	0.000
8	A	19	ARG	1	0.717	0.882	7.571	1.083	1.083	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.054	-0.036	12.991	0.114	0.114	0.000	0.000	0.000	0.000
10	A	21	GLN	0	0.000	-0.005	15.179	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.054	-0.016	17.872	0.020	0.020	0.000	0.000	0.000	0.000
12	A	23	VAL	0	0.019	0.003	21.342	0.002	0.002	0.000	0.000	0.000	0.000
13	A	24	PRO	0	-0.010	0.001	23.841	0.006	0.006	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.089	0.047	27.643	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	26	ARG	1	0.828	0.922	29.611	0.089	0.089	0.000	0.000	0.000	0.000
16	A	27	ALA	0	-0.064	-0.025	26.889	0.004	0.004	0.000	0.000	0.000	0.000
17	A	28	LEU	0	0.011	0.024	25.085	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.021	0.025	28.285	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.028	-0.014	30.106	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	GLY	0	-0.013	0.006	33.318	0.005	0.005	0.000	0.000	0.000	0.000
21	A	32	HIS	0	-0.015	0.006	34.317	0.005	0.005	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.932	0.942	34.588	0.057	0.057	0.000	0.000	0.000	0.000
23	A	34	SER	0	0.010	-0.001	33.667	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	35	ASP	-1	-0.828	-0.930	31.623	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.777	-0.789	29.746	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	37	LEU	0	-0.023	-0.011	24.639	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.004	0.010	25.109	0.005	0.005	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.800	0.875	17.046	0.241	0.241	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.008	0.009	20.219	0.006	0.006	0.000	0.000	0.000	0.000
30	A	41	ARG	1	0.886	0.920	16.777	0.245	0.245	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.119	-0.058	14.795	0.042	0.042	0.000	0.000	0.000	0.000
32	A	43	CYS	-1	-0.714	-0.830	14.232	-0.457	-0.457	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.094	-0.067	11.807	0.062	0.062	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.015	0.002	10.146	-0.203	-0.203	0.000	0.000	0.000	0.000
35	A	46	SER	0	-0.087	-0.051	9.575	0.148	0.148	0.000	0.000	0.000	0.000
36	A	47	CYS	-1	-0.602	-0.799	11.088	-0.433	-0.433	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.705	0.861	11.652	0.262	0.262	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.885	0.918	7.511	0.404	0.404	0.000	0.000	0.000	0.000
39	A	50	ALA	0	-0.029	-0.021	13.814	0.033	0.033	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.777	0.909	16.543	0.088	0.088	0.000	0.000	0.000	0.000
41	A	52	SER	0	-0.001	-0.015	19.009	0.023	0.023	0.000	0.000	0.000	0.000
42	A	53	PRO	0	-0.001	-0.027	22.585	0.004	0.004	0.000	0.000	0.000	0.000
43	A	54	HIS	0	-0.018	0.008	25.172	0.010	0.010	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.700	-0.831	20.912	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	56	LEU	0	0.027	0.013	19.314	0.003	0.003	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.031	-0.026	22.548	0.007	0.007	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.039	-0.007	24.464	0.004	0.004	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.038	0.008	20.782	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	SER	0	-0.017	-0.003	22.763	0.006	0.006	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.020	-0.018	24.930	0.004	0.004	0.000	0.000	0.000	0.000
51	A	62	LEU	0	-0.063	-0.031	23.804	0.002	0.002	0.000	0.000	0.000	0.000
52	A	63	GLY	0	-0.007	0.005	24.145	0.001	0.001	0.000	0.000	0.000	0.000
53	A	64	ALA	0	-0.040	-0.015	24.827	0.006	0.006	0.000	0.000	0.000	0.000
54	A	65	GLY	0	-0.052	-0.013	28.227	0.002	0.002	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.026	-0.005	30.097	0.001	0.001	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.012	0.011	28.568	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.960	0.999	31.649	0.030	0.030	0.000	0.000	0.000	0.000
58	A	69	PRO	0	0.024	-0.009	31.162	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	70	PRO	0	-0.005	0.020	30.698	0.003	0.003	0.000	0.000	0.000	0.000
60	A	71	PRO	0	0.001	-0.003	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	72	GLY	0	0.025	0.004	32.086	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	SER	0	-0.053	-0.032	26.429	0.003	0.003	0.000	0.000	0.000	0.000
63	A	74	ARG	1	0.955	0.977	22.642	0.084	0.084	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.011	0.027	25.361	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.027	0.031	20.693	0.003	0.003	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.057	-0.053	20.264	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	GLN	0	0.022	0.003	14.737	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	79	PRO	0	-0.050	0.018	17.566	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	CYS	0	-0.055	-0.032	17.343	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	81	CYS	-1	-0.715	-0.793	13.565	-0.540	-0.540	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.799	0.893	15.790	0.251	0.251	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.145	0.032	17.976	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	THR	0	-0.074	-0.044	18.855	0.034	0.034	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.655	0.726	20.798	0.175	0.175	0.000	0.000	0.000	0.000
75	A	86	TYR	0	0.022	0.008	21.484	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.812	-0.899	22.660	-0.168	-0.168	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.004	-0.009	25.716	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	89	VAL	0	-0.009	0.023	25.612	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.045	-0.040	28.212	0.010	0.010	0.000	0.000	0.000	0.000
80	A	91	PHE	0	-0.026	-0.004	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	92	MET	0	-0.001	0.019	32.977	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.764	-0.863	36.137	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.063	0.010	38.262	0.003	0.003	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.096	-0.046	40.790	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.021	-0.020	40.403	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	THR	0	-0.031	-0.007	40.928	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	TRP	0	-0.014	0.005	33.398	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.841	0.924	35.494	0.071	0.071	0.000	0.000	0.000	0.000
89	A	100	THR	0	0.041	0.014	32.093	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	VAL	0	-0.010	0.024	30.304	0.006	0.006	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.880	-0.975	29.980	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.814	0.892	26.024	0.134	0.134	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.029	0.026	26.048	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	105	SER	0	-0.001	-0.009	21.432	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	106	ALA	0	0.064	0.042	18.453	0.021	0.021	0.000	0.000	0.000	0.000
96	A	107	THR	0	-0.072	-0.046	18.994	0.002	0.002	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.050	-0.035	16.457	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	CYS	-1	-0.651	-0.779	13.792	-0.456	-0.456	0.000	0.000	0.000	0.000
99	A	110	GLY	0	-0.091	-0.052	15.522	0.017	0.017	0.000	0.000	0.000	0.000
100	A	111	CYS	-1	-0.472	-0.621	14.145	-0.360	-0.360	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.221	-0.115	16.659	0.052	0.052	0.000	0.000	0.000	0.000
102	A	113	GLY	-1	-0.814	-0.887	20.420	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	502	SO4	-2	-1.710	-1.816	8.555	-0.570	-0.570	0.000	0.000	0.000	0.000
104	A	503	SO4	-2	-1.718	-1.841	9.944	-0.730	-0.730	0.000	0.000	0.000	0.000
105	A	504	SO4	-2	-1.606	-1.774	36.587	-0.144	-0.144	0.000	0.000	0.000	0.000
106	A	505	SO4	-2	-1.660	-1.814	16.359	-0.510	-0.510	0.000	0.000	0.000	0.000
107	A	506	SO4	-2	-1.839	-1.930	16.411	-0.130	-0.130	0.000	0.000	0.000	0.000
108	A	507	HOH	0	-0.001	-0.001	31.734	0.000	0.000	0.000	0.000	0.000	0.000
109	A	508	HOH	0	-0.018	-0.024	36.326	0.002	0.002	0.000	0.000	0.000	0.000
110	A	509	HOH	0	-0.024	-0.018	21.086	0.004	0.004	0.000	0.000	0.000	0.000
111	A	511	HOH	0	-0.031	-0.016	26.959	0.000	0.000	0.000	0.000	0.000	0.000
112	A	512	HOH	0	-0.037	-0.022	19.664	0.003	0.003	0.000	0.000	0.000	0.000
113	A	513	HOH	0	0.038	0.025	12.273	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	514	HOH	0	-0.026	-0.024	9.808	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	515	HOH	0	-0.059	-0.033	35.317	0.001	0.001	0.000	0.000	0.000	0.000
116	A	516	HOH	0	-0.008	-0.008	15.196	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	518	HOH	0	-0.004	0.005	11.178	0.004	0.004	0.000	0.000	0.000	0.000
118	A	520	HOH	0	0.006	0.007	9.004	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	521	HOH	0	-0.037	-0.010	20.504	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	522	HOH	0	-0.048	-0.040	14.758	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	523	HOH	0	-0.035	-0.020	34.969	0.001	0.001	0.000	0.000	0.000	0.000
122	A	524	HOH	0	0.026	-0.005	18.676	0.007	0.007	0.000	0.000	0.000	0.000
123	A	525	HOH	0	-0.017	-0.013	25.962	0.002	0.002	0.000	0.000	0.000	0.000
124	A	526	HOH	0	-0.010	-0.026	29.214	0.000	0.000	0.000	0.000	0.000	0.000
125	A	527	HOH	0	-0.002	0.005	24.770	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	528	HOH	0	0.016	0.017	15.145	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	529	HOH	0	0.032	0.020	34.020	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	530	HOH	0	0.014	0.039	2.139	3.578	-5.225	11.465	-1.219	-1.444	-0.013
129	A	531	HOH	0	-0.052	-0.032	44.571	0.001	0.001	0.000	0.000	0.000	0.000
130	A	532	HOH	0	0.037	0.037	16.023	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	533	HOH	0	0.028	0.013	24.465	0.003	0.003	0.000	0.000	0.000	0.000
132	A	535	HOH	0	0.032	0.030	30.318	0.001	0.001	0.000	0.000	0.000	0.000
133	A	537	HOH	0	-0.073	-0.052	8.673	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	538	HOH	0	0.012	0.004	26.125	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	539	HOH	0	0.019	0.012	26.066	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	540	HOH	0	-0.010	-0.010	30.935	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	541	HOH	0	-0.029	-0.028	36.727	0.001	0.001	0.000	0.000	0.000	0.000
138	A	543	HOH	0	0.038	0.044	16.944	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	545	HOH	0	-0.029	-0.020	36.448	0.002	0.002	0.000	0.000	0.000	0.000
140	A	546	HOH	0	-0.047	-0.031	17.986	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	548	HOH	0	-0.010	0.004	43.231	0.000	0.000	0.000	0.000	0.000	0.000
142	A	551	HOH	0	-0.048	-0.027	24.881	0.001	0.001	0.000	0.000	0.000	0.000
143	A	552	HOH	0	-0.024	-0.039	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	553	HOH	0	0.048	0.028	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	556	HOH	0	-0.026	-0.023	15.731	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	558	HOH	0	-0.023	-0.046	33.112	0.002	0.002	0.000	0.000	0.000	0.000
147	A	560	HOH	0	-0.005	0.007	14.007	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	561	HOH	0	-0.060	-0.048	16.337	0.006	0.006	0.000	0.000	0.000	0.000
149	A	562	HOH	0	-0.015	-0.026	15.958	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	563	HOH	0	-0.060	-0.038	8.737	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	564	HOH	0	-0.059	-0.036	30.176	0.000	0.000	0.000	0.000	0.000	0.000
152	A	565	HOH	0	-0.022	-0.032	24.016	0.000	0.000	0.000	0.000	0.000	0.000
153	A	569	HOH	0	-0.078	-0.056	19.907	0.007	0.007	0.000	0.000	0.000	0.000
154	A	572	HOH	0	-0.026	-0.022	39.404	0.001	0.001	0.000	0.000	0.000	0.000
155	A	573	HOH	0	0.009	0.026	22.388	0.006	0.006	0.000	0.000	0.000	0.000
156	A	574	HOH	0	-0.006	-0.011	21.572	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	575	HOH	0	0.015	0.013	29.723	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	582	HOH	0	-0.028	-0.018	14.195	0.015	0.015	0.000	0.000	0.000	0.000
159	A	584	HOH	0	-0.049	-0.034	29.859	0.000	0.000	0.000	0.000	0.000	0.000
160	A	585	HOH	0	0.042	0.032	19.800	0.000	0.000	0.000	0.000	0.000	0.000
161	A	586	HOH	0	-0.085	-0.077	30.237	0.000	0.000	0.000	0.000	0.000	0.000
162	A	588	HOH	0	-0.017	-0.012	13.003	0.017	0.017	0.000	0.000	0.000	0.000
163	A	590	HOH	0	-0.040	-0.034	35.950	0.002	0.002	0.000	0.000	0.000	0.000
164	A	591	HOH	0	-0.029	-0.038	23.613	0.000	0.000	0.000	0.000	0.000	0.000
165	A	593	HOH	0	-0.014	0.003	16.998	0.012	0.012	0.000	0.000	0.000	0.000
166	A	595	HOH	0	0.002	-0.011	9.560	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	600	HOH	0	-0.040	-0.033	23.165	0.005	0.005	0.000	0.000	0.000	0.000
168	A	601	HOH	0	-0.046	-0.037	21.591	0.004	0.004	0.000	0.000	0.000	0.000
169	A	603	HOH	0	0.008	0.009	13.616	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	604	HOH	0	-0.029	-0.016	45.660	0.001	0.001	0.000	0.000	0.000	0.000
171	A	605	HOH	0	0.002	-0.005	24.029	0.005	0.005	0.000	0.000	0.000	0.000
172	A	607	HOH	0	-0.040	-0.021	17.691	0.006	0.006	0.000	0.000	0.000	0.000
173	A	609	HOH	0	0.055	0.048	21.745	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	612	HOH	0	0.032	0.022	25.963	0.000	0.000	0.000	0.000	0.000	0.000
175	A	613	HOH	0	0.002	-0.020	9.055	0.008	0.008	0.000	0.000	0.000	0.000
176	A	617	HOH	0	-0.051	-0.048	27.185	0.003	0.003	0.000	0.000	0.000	0.000
177	A	619	HOH	0	-0.036	-0.017	39.444	0.001	0.001	0.000	0.000	0.000	0.000
178	A	623	HOH	0	-0.011	-0.025	37.773	0.001	0.001	0.000	0.000	0.000	0.000
179	B	502	HOH	0	0.038	0.022	18.564	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	508	HOH	0	0.049	0.038	10.439	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	514	HOH	0	-0.018	-0.013	26.687	0.003	0.003	0.000	0.000	0.000	0.000
182	B	519	HOH	0	0.010	0.013	14.541	-0.032	-0.032	0.000	0.000	0.000	0.000
183	B	525	HOH	0	-0.065	-0.048	25.288	0.004	0.004	0.000	0.000	0.000	0.000
184	B	530	HOH	0	-0.011	-0.004	22.469	0.002	0.002	0.000	0.000	0.000	0.000
185	B	552	HOH	0	0.007	0.007	25.654	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	553	HOH	0	-0.024	-0.015	9.358	-0.120	-0.120	0.000	0.000	0.000	0.000
187	B	562	HOH	0	-0.014	-0.006	27.911	0.001	0.001	0.000	0.000	0.000	0.000
188	B	589	HOH	0	-0.027	-0.021	33.580	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE)