FMO DATABASE

FMODB ID: PK2V3

Calculation Name: 1WPA-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WPA

Chain ID: A

ChEMBL ID:

UniProt ID: Q16625

Base Structure: X-ray

Registration Date: 2018-09-06

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	177
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-939570.328117
FMO2-HF: Nuclear repulsion	888880.71558
FMO2-HF: Total energy	-50689.612536
FMO2-MP2: Total energy	-50835.7947

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:415:ACE)

Summations of interaction energy for fragment #1(A:415: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.
0.265	2.186	0.505	-1.223	-1.201	-0.005

Interaction energy analysis for fragmet #1(A:415:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.015

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	417	ILE	0	0.024	0.007	3.837	0.414	1.523	-0.004	-0.514	-0.590	0.000
4	A	418	ARG	1	0.945	0.972	3.998	-0.167	-0.031	0.000	-0.022	-0.113	0.000
5	A	419	GLU	-1	-0.929	-0.951	6.091	-1.622	-1.622	0.000	0.000	0.000	0.000
6	A	420	TYR	0	-0.045	-0.047	7.504	0.212	0.212	0.000	0.000	0.000	0.000
7	A	421	PRO	0	0.028	0.031	9.196	0.005	0.005	0.000	0.000	0.000	0.000
8	A	422	PRO	0	0.067	0.033	10.345	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	423	ILE	0	-0.066	-0.009	13.172	0.008	0.008	0.000	0.000	0.000	0.000
10	A	424	THR	0	0.009	0.008	16.231	0.032	0.032	0.000	0.000	0.000	0.000
11	A	425	SER	0	0.053	0.022	19.384	0.011	0.011	0.000	0.000	0.000	0.000
12	A	426	ASP	-1	-0.791	-0.902	20.812	-0.122	-0.122	0.000	0.000	0.000	0.000
13	A	427	GLN	0	0.022	-0.002	22.419	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	428	GLN	0	0.075	0.056	14.537	0.021	0.021	0.000	0.000	0.000	0.000
15	A	429	ARG	1	0.896	0.955	17.839	0.102	0.102	0.000	0.000	0.000	0.000
16	A	430	GLN	0	-0.028	-0.023	18.890	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	431	LEU	0	-0.008	0.011	16.107	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	432	TYR	0	0.005	-0.030	12.291	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	433	LYS	1	0.889	0.968	15.960	0.161	0.161	0.000	0.000	0.000	0.000
20	A	434	ARG	1	0.969	0.985	18.538	0.202	0.202	0.000	0.000	0.000	0.000
21	A	435	ASN	0	0.014	0.021	14.395	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	436	PHE	0	-0.033	-0.010	14.219	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	437	ASP	-1	-0.796	-0.917	15.908	-0.230	-0.230	0.000	0.000	0.000	0.000
24	A	438	THR	0	-0.006	0.001	17.759	0.015	0.015	0.000	0.000	0.000	0.000
25	A	439	GLY	0	0.036	0.015	15.007	0.005	0.005	0.000	0.000	0.000	0.000
26	A	440	LEU	0	-0.016	-0.012	16.007	0.017	0.017	0.000	0.000	0.000	0.000
27	A	441	GLN	0	0.006	0.024	18.086	0.021	0.021	0.000	0.000	0.000	0.000
28	A	442	GLU	-1	-0.823	-0.904	15.866	-0.357	-0.357	0.000	0.000	0.000	0.000
29	A	443	TYR	0	-0.018	-0.016	15.451	0.024	0.024	0.000	0.000	0.000	0.000
30	A	444	LYS	1	0.962	0.978	17.791	0.194	0.194	0.000	0.000	0.000	0.000
31	A	445	SER	0	0.026	0.025	21.356	0.026	0.026	0.000	0.000	0.000	0.000
32	A	446	LEU	0	0.039	0.021	17.262	0.013	0.013	0.000	0.000	0.000	0.000
33	A	447	GLN	0	-0.090	-0.050	19.333	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	448	SER	0	-0.025	-0.021	21.445	0.018	0.018	0.000	0.000	0.000	0.000
35	A	449	GLU	-1	-0.866	-0.918	23.797	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	450	LEU	0	-0.063	-0.039	19.505	0.010	0.010	0.000	0.000	0.000	0.000
37	A	451	ASP	-1	-0.895	-0.969	24.077	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	452	GLU	-1	-0.884	-0.920	26.301	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	453	ILE	0	0.085	0.047	27.591	0.006	0.006	0.000	0.000	0.000	0.000
40	A	454	ASN	0	-0.029	-0.013	24.895	0.013	0.013	0.000	0.000	0.000	0.000
41	A	455	LYS	1	0.877	0.943	29.136	0.077	0.077	0.000	0.000	0.000	0.000
42	A	456	GLU	-1	-0.841	-0.926	31.840	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	457	LEU	0	0.002	-0.002	29.855	0.004	0.004	0.000	0.000	0.000	0.000
44	A	458	SER	0	-0.064	-0.015	32.898	0.003	0.003	0.000	0.000	0.000	0.000
45	A	459	ARG	1	0.918	0.939	34.575	0.050	0.050	0.000	0.000	0.000	0.000
46	A	460	LEU	0	0.026	0.025	36.100	0.002	0.002	0.000	0.000	0.000	0.000
47	A	461	ASP	-1	-0.859	-0.941	35.249	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	462	LYS	1	0.845	0.908	36.639	0.033	0.033	0.000	0.000	0.000	0.000
49	A	463	GLU	-1	-0.847	-0.914	40.896	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	464	LEU	0	-0.058	-0.020	39.359	0.001	0.001	0.000	0.000	0.000	0.000
51	A	465	ASP	-1	-0.925	-0.939	41.714	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	466	ASP	-1	-0.920	-0.938	44.397	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	467	TYR	0	-0.087	-0.034	45.492	0.001	0.001	0.000	0.000	0.000	0.000
54	A	468	ARG	1	0.974	0.980	48.400	0.013	0.013	0.000	0.000	0.000	0.000
55	A	469	GLU	-1	-0.735	-0.849	47.498	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	470	GLU	-1	-0.942	-0.952	49.540	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	471	SER	0	-0.117	-0.063	50.233	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	472	GLU	-1	-0.901	-0.960	50.062	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	473	GLU	-1	-0.859	-0.918	48.222	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	474	TYR	0	-0.028	-0.006	44.205	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	475	MET	0	0.005	0.007	44.854	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	476	ALA	0	-0.010	0.009	44.388	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	477	ALA	0	0.064	0.030	41.866	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	478	ALA	0	0.036	0.020	40.269	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	479	ASP	-1	-0.855	-0.905	39.629	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	480	GLU	-1	-0.851	-0.928	37.007	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	481	TYR	0	-0.009	0.001	34.033	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	482	ASN	0	0.018	-0.002	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	483	ARG	1	0.889	0.935	34.417	0.028	0.028	0.000	0.000	0.000	0.000
70	A	484	LEU	0	0.077	0.033	31.970	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	485	LYS	1	0.861	0.939	30.352	0.015	0.015	0.000	0.000	0.000	0.000
72	A	486	GLN	0	-0.037	0.003	29.507	0.001	0.001	0.000	0.000	0.000	0.000
73	A	487	VAL	0	0.041	0.035	27.869	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	488	LYS	1	0.886	0.959	25.084	0.043	0.043	0.000	0.000	0.000	0.000
75	A	489	GLY	0	-0.038	-0.035	24.702	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	490	SER	0	-0.022	-0.019	25.343	0.002	0.002	0.000	0.000	0.000	0.000
77	A	491	ALA	0	0.025	-0.011	22.398	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	492	ASP	-1	-0.822	-0.898	21.281	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	493	TYR	0	0.076	0.055	21.409	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	494	LYS	1	0.902	0.952	19.650	0.015	0.015	0.000	0.000	0.000	0.000
81	A	495	SER	0	-0.012	-0.003	17.046	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	496	LYS	1	0.957	0.991	16.365	0.102	0.102	0.000	0.000	0.000	0.000
83	A	497	LYS	1	0.979	0.993	17.007	0.038	0.038	0.000	0.000	0.000	0.000
84	A	498	ASN	0	-0.066	-0.037	11.333	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	499	HIS	0	0.011	-0.014	12.346	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	500	CYS	0	0.032	0.023	12.787	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	501	LYS	1	0.874	0.945	11.615	0.082	0.082	0.000	0.000	0.000	0.000
88	A	502	GLN	0	0.029	0.030	6.220	0.053	0.053	0.000	0.000	0.000	0.000
89	A	503	LEU	0	0.012	0.013	8.800	-0.249	-0.249	0.000	0.000	0.000	0.000
90	A	504	LYS	1	0.969	0.997	11.377	0.168	0.168	0.000	0.000	0.000	0.000
91	A	505	SER	0	0.011	-0.001	6.788	0.101	0.101	0.000	0.000	0.000	0.000
92	A	506	LYS	1	0.960	1.012	7.337	0.879	0.879	0.000	0.000	0.000	0.000
93	A	507	LEU	0	-0.024	-0.009	8.282	0.090	0.090	0.000	0.000	0.000	0.000
94	A	508	SER	0	-0.045	-0.023	9.930	0.087	0.087	0.000	0.000	0.000	0.000
95	A	509	HIS	0	0.005	-0.001	6.716	0.096	0.096	0.000	0.000	0.000	0.000
96	A	510	ILE	0	0.016	0.013	8.772	0.123	0.123	0.000	0.000	0.000	0.000
97	A	511	LYS	1	0.980	0.998	11.332	0.283	0.283	0.000	0.000	0.000	0.000
98	A	512	LYS	1	0.882	0.945	10.598	0.134	0.134	0.000	0.000	0.000	0.000
99	A	513	MET	0	-0.022	0.003	9.764	0.082	0.082	0.000	0.000	0.000	0.000
100	A	514	VAL	0	0.025	0.008	13.062	0.048	0.048	0.000	0.000	0.000	0.000
101	A	515	GLY	0	0.012	0.006	16.180	0.031	0.031	0.000	0.000	0.000	0.000
102	A	516	ASP	-1	-0.769	-0.877	14.172	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	517	TYR	0	-0.027	-0.001	17.279	0.019	0.019	0.000	0.000	0.000	0.000
104	A	518	ASP	-1	-0.817	-0.929	18.994	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	519	ARG	1	0.833	0.903	17.733	0.083	0.083	0.000	0.000	0.000	0.000
106	A	520	GLN	0	0.034	0.074	18.869	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	521	LYS	1	0.877	0.973	23.347	0.097	0.097	0.000	0.000	0.000	0.000
108	A	522	THR	-1	-0.835	-0.847	25.477	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	1	HOH	0	0.011	0.014	3.622	0.555	0.679	0.004	-0.065	-0.062	0.000
110	A	2	HOH	0	-0.047	-0.025	28.678	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	3	HOH	0	-0.082	-0.088	29.975	0.001	0.001	0.000	0.000	0.000	0.000
112	A	4	HOH	0	0.009	0.002	8.711	0.029	0.029	0.000	0.000	0.000	0.000
113	A	5	HOH	0	-0.029	-0.026	21.418	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	6	HOH	0	-0.037	-0.035	22.250	0.005	0.005	0.000	0.000	0.000	0.000
115	A	8	HOH	0	0.002	0.006	36.097	0.001	0.001	0.000	0.000	0.000	0.000
116	A	9	HOH	0	-0.022	-0.016	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	10	HOH	0	0.023	0.016	54.015	0.000	0.000	0.000	0.000	0.000	0.000
118	A	12	HOH	0	-0.013	-0.002	44.812	0.000	0.000	0.000	0.000	0.000	0.000
119	A	13	HOH	0	-0.057	-0.072	19.577	0.003	0.003	0.000	0.000	0.000	0.000
120	A	14	HOH	0	-0.047	-0.025	48.418	0.000	0.000	0.000	0.000	0.000	0.000
121	A	15	HOH	0	0.004	-0.009	14.801	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	16	HOH	0	-0.005	-0.009	22.181	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	17	HOH	0	-0.059	-0.039	13.681	0.012	0.012	0.000	0.000	0.000	0.000
124	A	18	HOH	0	-0.043	-0.027	39.202	0.000	0.000	0.000	0.000	0.000	0.000
125	A	19	HOH	0	0.011	0.005	14.809	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	20	HOH	0	-0.023	-0.017	34.326	0.000	0.000	0.000	0.000	0.000	0.000
127	A	21	HOH	0	-0.046	-0.037	46.292	0.000	0.000	0.000	0.000	0.000	0.000
128	A	22	HOH	0	-0.038	-0.026	33.568	0.001	0.001	0.000	0.000	0.000	0.000
129	A	23	HOH	0	-0.030	-0.016	42.818	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	24	HOH	0	0.010	0.009	18.898	0.001	0.001	0.000	0.000	0.000	0.000
131	A	26	HOH	0	-0.049	-0.034	48.339	0.000	0.000	0.000	0.000	0.000	0.000
132	A	28	HOH	0	-0.034	-0.026	25.406	0.003	0.003	0.000	0.000	0.000	0.000
133	A	29	HOH	0	-0.047	-0.027	44.864	0.000	0.000	0.000	0.000	0.000	0.000
134	A	30	HOH	0	-0.053	-0.042	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	31	HOH	0	0.035	0.021	51.978	0.000	0.000	0.000	0.000	0.000	0.000
136	A	32	HOH	0	-0.043	-0.025	15.243	0.001	0.001	0.000	0.000	0.000	0.000
137	A	35	HOH	0	-0.006	-0.011	17.076	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	36	HOH	0	-0.061	-0.060	49.163	0.000	0.000	0.000	0.000	0.000	0.000
139	A	37	HOH	0	0.020	0.016	33.188	0.000	0.000	0.000	0.000	0.000	0.000
140	A	38	HOH	0	-0.040	-0.033	7.374	0.062	0.062	0.000	0.000	0.000	0.000
141	A	39	HOH	0	-0.008	0.000	34.083	0.000	0.000	0.000	0.000	0.000	0.000
142	A	40	HOH	0	-0.033	-0.017	23.534	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	42	HOH	0	-0.021	-0.011	20.764	0.006	0.006	0.000	0.000	0.000	0.000
144	A	43	HOH	0	-0.020	-0.017	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	45	HOH	0	-0.028	-0.026	6.974	0.049	0.049	0.000	0.000	0.000	0.000
146	A	47	HOH	0	0.020	0.023	36.753	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	49	HOH	0	-0.022	-0.019	23.303	0.002	0.002	0.000	0.000	0.000	0.000
148	A	51	HOH	0	-0.033	-0.017	42.849	0.000	0.000	0.000	0.000	0.000	0.000
149	A	52	HOH	0	-0.043	-0.030	10.487	0.033	0.033	0.000	0.000	0.000	0.000
150	A	53	HOH	0	-0.018	-0.023	11.980	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	54	HOH	0	-0.016	-0.020	24.005	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	55	HOH	0	-0.052	-0.038	28.449	0.000	0.000	0.000	0.000	0.000	0.000
153	A	57	HOH	0	0.012	0.017	15.687	0.005	0.005	0.000	0.000	0.000	0.000
154	A	58	HOH	0	0.019	0.006	22.240	0.006	0.006	0.000	0.000	0.000	0.000
155	A	59	HOH	0	-0.039	-0.035	16.720	0.001	0.001	0.000	0.000	0.000	0.000
156	A	61	HOH	0	-0.064	-0.052	47.595	0.000	0.000	0.000	0.000	0.000	0.000
157	A	62	HOH	0	0.025	0.010	17.642	0.006	0.006	0.000	0.000	0.000	0.000
158	A	65	HOH	0	-0.037	-0.022	12.715	0.019	0.019	0.000	0.000	0.000	0.000
159	A	72	HOH	0	-0.039	-0.022	17.588	0.001	0.001	0.000	0.000	0.000	0.000
160	A	74	HOH	0	-0.027	-0.014	23.227	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	75	HOH	0	-0.042	-0.031	27.551	0.002	0.002	0.000	0.000	0.000	0.000
162	A	76	HOH	0	-0.021	-0.017	33.754	0.001	0.001	0.000	0.000	0.000	0.000
163	A	81	HOH	0	-0.036	-0.021	16.971	0.002	0.002	0.000	0.000	0.000	0.000
164	A	82	HOH	0	-0.033	-0.019	12.925	0.029	0.029	0.000	0.000	0.000	0.000
165	A	83	HOH	0	-0.003	-0.004	16.032	0.011	0.011	0.000	0.000	0.000	0.000
166	A	89	HOH	0	0.029	0.019	24.485	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	91	HOH	0	0.007	0.003	23.164	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	93	HOH	0	-0.011	-0.011	19.086	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	95	HOH	0	-0.030	-0.028	40.281	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	98	HOH	0	0.023	0.019	13.438	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	99	HOH	0	0.055	0.024	2.928	-0.724	-0.172	0.505	-0.622	-0.436	-0.005
172	A	100	HOH	0	-0.034	-0.021	22.625	0.002	0.002	0.000	0.000	0.000	0.000
173	A	101	HOH	0	-0.041	-0.035	26.029	0.002	0.002	0.000	0.000	0.000	0.000
174	A	102	HOH	0	0.007	-0.002	36.929	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	103	HOH	0	-0.020	-0.032	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	104	HOH	0	0.021	0.012	37.496	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	105	HOH	0	0.029	0.016	26.150	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:415:ACE)