FMO DATABASE

FMODB ID: XVQ41

Calculation Name: 3FIA-A-Xray26

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 3FIA

Chain ID: A

ChEMBL ID:

UniProt ID: Q15811

Base Structure: X-ray

Registration Date: 2018-07-26

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	181
LigandCharge	CA+=2,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-923961.346821
FMO2-HF: Nuclear repulsion	877858.047154
FMO2-HF: Total energy	-46103.299667
FMO2-MP2: Total energy	-46231.341862

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
1.369	3.356	1.852	-1.858	-1.978	-0.008

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.028

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	7	PRO	0	0.017	0.027	3.848	0.840	1.741	-0.012	-0.445	-0.443	0.001
4	A	8	PHE	0	0.004	0.009	6.836	0.309	0.309	0.000	0.000	0.000	0.000
5	A	9	GLY	0	0.004	0.014	5.404	0.168	0.168	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.020	0.014	4.207	0.286	0.378	-0.001	-0.012	-0.078	0.000
7	A	11	SER	0	0.030	0.004	5.155	-0.024	-0.010	-0.001	-0.005	-0.008	0.000
8	A	12	LEU	0	0.023	-0.004	7.386	0.236	0.236	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.793	-0.875	8.915	-0.295	-0.295	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.038	0.006	5.065	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	15	TRP	0	0.049	-0.003	7.578	0.114	0.114	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.009	0.023	10.673	0.030	0.030	0.000	0.000	0.000	0.000
13	A	17	ILE	0	-0.053	0.001	12.860	0.017	0.017	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.034	0.004	13.872	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.060	0.014	16.618	0.018	0.018	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.925	-0.943	17.683	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.794	-0.897	12.694	0.045	0.045	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.844	0.898	17.533	0.006	0.006	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.026	0.027	20.435	0.007	0.007	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.966	0.974	17.376	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	25	HIS	0	-0.022	0.003	16.535	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.700	-0.826	21.647	0.021	0.021	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.014	-0.004	24.714	0.003	0.003	0.000	0.000	0.000	0.000
24	A	28	GLN	0	-0.012	-0.006	22.258	0.005	0.005	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.005	0.017	25.255	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	HIS	0	0.052	0.061	26.851	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.088	-0.046	27.787	0.000	0.000	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.016	-0.004	26.510	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.894	0.950	30.700	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.028	0.034	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.005	0.010	33.206	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.032	-0.028	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.029	0.029	32.656	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	PHE	0	0.245	0.218	31.226	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.013	0.019	26.813	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	40	THR	0	0.047	0.012	30.863	0.001	0.001	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.050	0.012	28.786	0.004	0.004	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.902	-0.926	28.668	0.062	0.062	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.095	0.062	29.958	0.004	0.004	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.025	0.013	25.475	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.884	0.947	25.016	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.007	-0.005	25.641	0.010	0.010	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.020	0.021	22.815	0.006	0.006	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.040	-0.001	21.308	0.009	0.009	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.012	0.013	21.717	0.018	0.018	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.007	0.028	23.767	0.002	0.002	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.009	-0.011	18.287	0.010	0.010	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.015	0.016	19.117	0.018	0.018	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.025	0.001	14.542	0.014	0.014	0.000	0.000	0.000	0.000
50	A	54	PRO	0	0.039	0.012	17.455	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.049	0.023	20.305	0.006	0.006	0.000	0.000	0.000	0.000
52	A	56	PRO	0	0.013	-0.003	20.791	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.013	0.007	15.600	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.005	0.010	18.326	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.015	0.007	20.141	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	60	GLN	0	0.012	0.005	15.993	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.002	-0.006	15.171	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	62	TRP	0	0.649	0.620	18.490	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.030	0.015	21.951	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.015	0.015	15.669	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.127	0.066	19.580	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.049	-0.355	20.861	0.039	0.039	0.000	0.000	0.000	0.000
63	A	67	MET	0	0.597	0.569	22.121	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.523	0.349	24.493	0.001	0.001	0.000	0.000	0.000	0.000
65	A	69	ASN	0	0.421	0.407	26.678	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.176	-0.569	28.733	0.036	0.036	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.290	0.238	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	ARG	1	1.635	1.509	30.400	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	73	MET	0	0.349	0.257	22.944	0.003	0.003	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.491	-0.589	26.855	0.026	0.026	0.000	0.000	0.000	0.000
71	A	75	GLN	0	0.024	0.034	25.547	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.049	0.028	22.857	0.005	0.005	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.436	-0.818	22.009	0.049	0.049	0.000	0.000	0.000	0.000
74	A	78	PHE	0	0.109	0.105	21.519	0.015	0.015	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.053	-0.040	19.311	0.009	0.009	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.032	0.005	17.108	0.013	0.013	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.024	0.009	16.547	0.025	0.025	0.000	0.000	0.000	0.000
78	A	82	MET	0	-0.033	-0.010	16.948	0.035	0.035	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.784	0.905	10.605	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.000	-0.010	12.422	0.059	0.059	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.005	0.000	12.664	0.069	0.069	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.823	0.925	10.733	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.018	0.012	6.942	0.088	0.088	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.905	0.959	8.628	-0.305	-0.305	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.041	-0.032	11.044	0.058	0.058	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.060	-0.017	6.802	0.076	0.076	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.006	0.021	7.225	0.327	0.327	0.000	0.000	0.000	0.000
88	A	92	TYR	0	-0.036	-0.030	2.281	-0.096	0.659	1.859	-1.303	-1.311	-0.009
89	A	93	GLN	0	-0.048	-0.029	6.715	-0.392	-0.392	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.010	-0.004	9.248	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.021	0.029	11.447	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	96	SER	0	0.062	0.042	13.160	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.004	0.002	16.183	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.037	0.018	15.943	0.006	0.006	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.059	0.029	12.521	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.006	-0.019	15.444	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.057	0.041	13.156	0.008	0.008	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.015	0.010	13.781	0.009	0.009	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.909	0.965	16.438	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	NME	0	0.004	0.031	19.354	0.002	0.002	0.000	0.000	0.000	0.000
101	A	201	CA+	2	-4.580	-2.751	28.336	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	301	SO4	-2	-1.739	-1.849	8.585	0.087	0.087	0.000	0.000	0.000	0.000
103	A	401	HOH	0	0.005	-0.011	30.150	0.000	0.000	0.000	0.000	0.000	0.000
104	A	402	HOH	0	-0.029	-0.028	23.617	0.004	0.004	0.000	0.000	0.000	0.000
105	A	403	HOH	0	0.075	-0.024	29.953	0.002	0.002	0.000	0.000	0.000	0.000
106	A	404	HOH	0	-0.010	-0.014	27.141	0.000	0.000	0.000	0.000	0.000	0.000
107	A	405	HOH	0	-0.008	-0.006	25.044	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	406	HOH	0	-0.005	-0.008	28.239	0.000	0.000	0.000	0.000	0.000	0.000
109	A	407	HOH	0	-0.002	0.010	24.308	0.001	0.001	0.000	0.000	0.000	0.000
110	A	408	HOH	0	0.041	0.029	19.498	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	409	HOH	0	-0.053	-0.031	8.530	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	410	HOH	0	-0.009	-0.008	21.285	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	411	HOH	0	0.061	0.017	29.431	0.001	0.001	0.000	0.000	0.000	0.000
114	A	412	HOH	0	-0.047	-0.039	22.557	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	413	HOH	0	0.012	0.026	4.421	0.188	0.234	0.000	-0.012	-0.033	0.000
116	A	415	HOH	0	0.003	0.003	33.246	0.000	0.000	0.000	0.000	0.000	0.000
117	A	416	HOH	0	0.042	0.012	27.114	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	417	HOH	0	-0.023	-0.011	29.483	0.001	0.001	0.000	0.000	0.000	0.000
119	A	420	HOH	0	-0.025	-0.023	23.957	0.001	0.001	0.000	0.000	0.000	0.000
120	A	421	HOH	0	-0.039	-0.029	9.765	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	422	HOH	0	-0.031	-0.021	19.315	0.007	0.007	0.000	0.000	0.000	0.000
122	A	423	HOH	0	-0.029	-0.039	22.436	0.004	0.004	0.000	0.000	0.000	0.000
123	A	424	HOH	0	0.015	0.016	12.907	0.021	0.021	0.000	0.000	0.000	0.000
124	A	425	HOH	0	-0.033	-0.024	13.320	0.005	0.005	0.000	0.000	0.000	0.000
125	A	426	HOH	0	-0.005	-0.007	30.435	0.003	0.003	0.000	0.000	0.000	0.000
126	A	428	HOH	0	-0.054	-0.046	27.000	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	429	HOH	0	0.027	0.022	40.896	0.000	0.000	0.000	0.000	0.000	0.000
128	A	430	HOH	0	0.026	0.019	5.812	0.008	0.008	0.000	0.000	0.000	0.000
129	A	431	HOH	0	0.029	0.014	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	433	HOH	0	-0.011	-0.005	9.955	0.042	0.042	0.000	0.000	0.000	0.000
131	A	435	HOH	0	-0.005	-0.016	23.646	0.002	0.002	0.000	0.000	0.000	0.000
132	A	440	HOH	0	-0.041	-0.030	34.466	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	441	HOH	0	-0.024	-0.007	19.991	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	442	HOH	0	-0.005	-0.012	16.942	0.003	0.003	0.000	0.000	0.000	0.000
135	A	443	HOH	0	-0.007	-0.009	8.336	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	444	HOH	0	-0.045	-0.028	28.293	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	445	HOH	0	-0.035	-0.021	11.668	0.010	0.010	0.000	0.000	0.000	0.000
138	A	447	HOH	0	-0.020	-0.015	3.518	-0.195	-0.126	0.004	-0.033	-0.040	0.000
139	A	448	HOH	0	-0.015	0.004	21.818	0.000	0.000	0.000	0.000	0.000	0.000
140	A	449	HOH	0	-0.062	-0.040	22.724	0.002	0.002	0.000	0.000	0.000	0.000
141	A	450	HOH	0	-0.055	-0.044	12.839	0.015	0.015	0.000	0.000	0.000	0.000
142	A	451	HOH	0	-0.034	-0.024	29.483	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	453	HOH	0	0.030	0.024	14.439	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	456	HOH	0	-0.029	-0.034	10.937	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	457	HOH	0	-0.077	-0.081	26.348	0.000	0.000	0.000	0.000	0.000	0.000
146	A	458	HOH	0	0.021	0.018	36.507	0.000	0.000	0.000	0.000	0.000	0.000
147	A	460	HOH	0	-0.023	-0.029	7.821	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	461	HOH	0	-0.015	-0.027	33.248	0.001	0.001	0.000	0.000	0.000	0.000
149	A	462	HOH	0	-0.012	-0.013	28.250	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	463	HOH	0	-0.030	-0.015	20.129	0.001	0.001	0.000	0.000	0.000	0.000
151	A	464	HOH	0	-0.009	-0.008	26.582	0.002	0.002	0.000	0.000	0.000	0.000
152	A	465	HOH	0	-0.021	-0.034	8.128	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	468	HOH	0	-0.043	-0.037	3.924	0.282	0.392	0.003	-0.048	-0.065	0.000
154	A	469	HOH	0	-0.031	-0.059	32.948	0.000	0.000	0.000	0.000	0.000	0.000
155	A	470	HOH	0	-0.023	-0.018	25.539	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	471	HOH	0	-0.016	-0.015	13.928	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	473	HOH	0	-0.007	-0.011	35.813	0.000	0.000	0.000	0.000	0.000	0.000
158	A	476	HOH	0	0.075	0.066	5.888	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	479	HOH	0	-0.016	-0.010	33.444	0.001	0.001	0.000	0.000	0.000	0.000
160	A	480	HOH	0	-0.052	-0.062	19.423	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	481	HOH	0	-0.041	-0.028	30.228	0.000	0.000	0.000	0.000	0.000	0.000
162	A	483	HOH	0	0.007	-0.003	15.914	0.018	0.018	0.000	0.000	0.000	0.000
163	A	485	HOH	0	-0.029	-0.043	16.330	0.000	0.000	0.000	0.000	0.000	0.000
164	A	488	HOH	0	-0.046	-0.039	35.018	0.001	0.001	0.000	0.000	0.000	0.000
165	A	489	HOH	0	-0.040	-0.031	35.491	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	491	HOH	0	-0.039	-0.024	22.149	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	492	HOH	0	-0.034	-0.020	31.031	0.000	0.000	0.000	0.000	0.000	0.000
168	A	494	HOH	0	-0.016	-0.015	9.913	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	503	HOH	0	-0.023	-0.017	6.206	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	504	HOH	0	-0.018	-0.011	23.436	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	506	HOH	0	-0.019	-0.017	31.811	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	508	HOH	0	-0.022	-0.017	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	510	HOH	0	-0.009	-0.020	20.814	0.002	0.002	0.000	0.000	0.000	0.000
174	A	511	HOH	0	0.023	0.011	27.012	0.001	0.001	0.000	0.000	0.000	0.000
175	A	525	HOH	0	-0.023	-0.017	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	528	HOH	0	-0.023	-0.019	18.972	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	529	HOH	0	0.043	0.042	13.774	0.000	0.000	0.000	0.000	0.000	0.000
178	A	531	HOH	0	-0.009	0.018	21.060	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	532	HOH	0	0.026	0.018	31.723	0.002	0.002	0.000	0.000	0.000	0.000
180	A	533	HOH	0	-0.014	-0.019	6.750	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	540	HOH	0	0.015	0.005	9.930	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)