FMO DATABASE

FMODB ID: P3JYL

Calculation Name: 3LAX-A-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAX

Chain ID: A

ChEMBL ID:

UniProt ID: A6L0Y5

Base Structure: X-ray

Registration Date: 2018-07-25

Reference:

DOI:

Apendix: None

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1020730.242438
FMO2-HF: Nuclear repulsion	972802.547853
FMO2-HF: Total energy	-47927.694585
FMO2-MP2: Total energy	-48067.330731

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:324:SER)

Summations of interaction energy for fragment #1(A:324:SER)

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.
-16.476	-19.455	26.824	-10.418	-13.425	0.015

Interaction energy analysis for fragmet #1(A:324:SER)

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 : 0.033

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	326	ALA	0	0.039	0.021	2.094	-5.974	-3.527	7.267	-4.540	-5.174	0.037
4	A	327	ASP	-1	-0.837	-0.874	3.570	-8.480	-7.506	0.040	-0.042	-0.971	0.001
5	A	328	ASP	-1	-0.907	-0.938	5.184	-2.277	-2.167	-0.001	-0.010	-0.098	0.000
6	A	329	MET	0	-0.002	0.032	7.924	0.508	0.508	0.000	0.000	0.000	0.000
7	A	330	ILE	0	0.024	0.022	9.669	0.001	0.001	0.000	0.000	0.000	0.000
8	A	331	ILE	0	0.014	0.001	12.362	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	332	LEU	0	0.016	0.007	16.023	0.024	0.024	0.000	0.000	0.000	0.000
10	A	333	LYN	0	0.032	0.019	17.787	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	334	GLY	0	-0.020	-0.008	20.950	0.000	0.000	0.000	0.000	0.000	0.000
12	A	335	VAL	0	-0.017	-0.001	17.787	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	336	ASN	0	-0.034	-0.039	15.895	0.053	0.053	0.000	0.000	0.000	0.000
14	A	337	ILE	0	-0.003	0.001	11.584	0.020	0.020	0.000	0.000	0.000	0.000
15	A	338	PHE	0	0.026	0.006	9.762	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	339	PRO	0	0.005	0.010	5.860	0.118	0.118	0.000	0.000	0.000	0.000
17	A	340	ILE	0	0.039	0.024	5.938	0.321	0.321	0.000	0.000	0.000	0.000
18	A	341	GLN	0	-0.001	-0.029	7.000	0.033	0.033	0.000	0.000	0.000	0.000
19	A	342	ILE	0	-0.005	-0.008	9.341	0.006	0.006	0.000	0.000	0.000	0.000
20	A	343	GLU	-1	-0.860	-0.897	4.361	0.426	0.508	-0.001	-0.012	-0.069	0.000
21	A	344	THR	0	0.039	0.008	8.447	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	345	ILE	0	-0.038	0.005	10.857	0.006	0.006	0.000	0.000	0.000	0.000
23	A	346	LEU	0	-0.029	-0.024	10.277	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	347	LEU	0	-0.005	-0.011	9.132	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	348	GLN	0	-0.043	-0.001	12.796	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	349	PHE	0	-0.055	-0.011	16.051	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	350	LYS	1	0.976	0.989	17.391	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	351	GLU	-1	-0.907	-0.961	19.861	0.197	0.197	0.000	0.000	0.000	0.000
29	A	352	LEU	0	-0.042	-0.009	15.222	0.004	0.004	0.000	0.000	0.000	0.000
30	A	353	GLY	0	-0.020	-0.003	14.579	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	354	SER	0	0.004	0.028	9.856	0.057	0.057	0.000	0.000	0.000	0.000
32	A	355	ASP	-1	-0.818	-0.887	8.636	1.230	1.230	0.000	0.000	0.000	0.000
33	A	356	TYR	0	-0.014	-0.055	4.526	0.255	0.289	-0.001	-0.005	-0.028	0.000
34	A	357	LEU	0	-0.035	-0.011	7.893	0.343	0.343	0.000	0.000	0.000	0.000
35	A	358	ILE	0	0.011	0.018	7.495	-0.235	-0.235	0.000	0.000	0.000	0.000
36	A	359	THR	0	0.000	-0.025	10.027	0.025	0.025	0.000	0.000	0.000	0.000
37	A	360	LEU	0	-0.024	-0.002	11.971	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.905	-0.944	14.721	0.196	0.196	0.000	0.000	0.000	0.000
39	A	362	THR	0	0.023	0.014	18.086	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	363	ALA	0	-0.014	0.016	21.603	0.003	0.003	0.000	0.000	0.000	0.000
41	A	364	GLU	-1	-0.964	-0.997	24.104	0.052	0.052	0.000	0.000	0.000	0.000
42	A	365	SER	0	-0.079	-0.030	27.042	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	366	ASN	0	0.022	0.002	24.879	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	367	ASP	-1	-0.791	-0.892	19.269	0.031	0.031	0.000	0.000	0.000	0.000
45	A	368	GLU	-1	-0.979	-0.987	19.647	0.133	0.133	0.000	0.000	0.000	0.000
46	A	369	MET	0	-0.014	-0.003	13.329	0.039	0.039	0.000	0.000	0.000	0.000
47	A	370	THR	0	-0.012	-0.011	15.324	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	371	VAL	0	-0.003	-0.006	11.704	0.071	0.071	0.000	0.000	0.000	0.000
49	A	372	GLU	-1	-0.863	-0.916	12.903	0.380	0.380	0.000	0.000	0.000	0.000
50	A	373	VAL	0	0.037	0.007	12.288	0.132	0.132	0.000	0.000	0.000	0.000
51	A	374	GLU	-1	-0.735	-0.864	13.497	0.485	0.485	0.000	0.000	0.000	0.000
52	A	375	LEU	0	0.004	0.018	15.490	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	376	SER	0	0.019	-0.004	17.977	0.022	0.022	0.000	0.000	0.000	0.000
54	A	377	GLN	0	0.019	0.014	18.984	0.002	0.002	0.000	0.000	0.000	0.000
55	A	378	LEU	0	-0.038	-0.012	21.560	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	379	PHE	0	-0.002	0.017	22.534	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	380	THR	0	-0.048	-0.030	24.185	0.006	0.006	0.000	0.000	0.000	0.000
58	A	381	ASP	-1	-0.836	-0.893	27.102	0.125	0.125	0.000	0.000	0.000	0.000
59	A	382	ASP	-1	-0.789	-0.885	28.574	0.118	0.118	0.000	0.000	0.000	0.000
60	A	383	TYR	0	0.031	-0.011	26.910	0.000	0.000	0.000	0.000	0.000	0.000
61	A	384	GLY	0	0.026	0.033	28.944	0.003	0.003	0.000	0.000	0.000	0.000
62	A	385	ARG	1	0.958	0.972	27.831	-0.105	-0.105	0.000	0.000	0.000	0.000
63	A	386	LEU	0	0.030	0.033	22.784	0.005	0.005	0.000	0.000	0.000	0.000
64	A	387	GLN	0	0.004	0.000	24.384	0.007	0.007	0.000	0.000	0.000	0.000
65	A	388	ALA	0	-0.009	0.001	25.709	0.001	0.001	0.000	0.000	0.000	0.000
66	A	389	LEU	0	0.051	0.041	20.185	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	390	THR	0	0.042	0.020	20.970	0.016	0.016	0.000	0.000	0.000	0.000
68	A	391	ARG	1	0.904	0.969	21.462	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	392	GLU	-1	-0.782	-0.875	21.671	0.097	0.097	0.000	0.000	0.000	0.000
70	A	393	ILE	0	0.039	0.034	16.481	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	394	THR	0	-0.061	-0.029	18.421	0.004	0.004	0.000	0.000	0.000	0.000
72	A	395	ARG	1	0.786	0.885	20.101	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	396	GLN	0	0.054	0.030	18.361	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	397	LEU	0	0.041	0.022	13.681	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	398	LYS	1	0.907	0.968	17.032	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	399	ASP	-1	-0.898	-0.931	19.823	0.030	0.030	0.000	0.000	0.000	0.000
77	A	400	GLU	-1	-0.840	-0.867	14.554	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	401	ILE	0	-0.022	-0.020	13.374	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.005	0.007	16.565	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	403	VAL	0	0.007	0.006	17.464	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	404	THR	0	-0.060	-0.046	18.902	0.013	0.013	0.000	0.000	0.000	0.000
82	A	405	PRO	0	0.051	0.052	15.999	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	406	ARG	1	0.948	0.978	18.038	-0.205	-0.205	0.000	0.000	0.000	0.000
84	A	407	VAL	0	0.032	0.014	16.638	0.041	0.041	0.000	0.000	0.000	0.000
85	A	408	LYS	1	0.884	0.956	17.137	-0.293	-0.293	0.000	0.000	0.000	0.000
86	A	409	LEU	0	0.020	0.025	17.088	0.047	0.047	0.000	0.000	0.000	0.000
87	A	410	VAL	0	0.017	0.023	15.653	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	411	PRO	0	0.036	0.010	18.483	0.014	0.014	0.000	0.000	0.000	0.000
89	A	412	LYS	1	0.976	0.993	17.230	-0.279	-0.279	0.000	0.000	0.000	0.000
90	A	413	GLY	0	-0.089	-0.049	15.959	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	414	ALA	0	-0.040	-0.010	16.540	0.001	0.001	0.000	0.000	0.000	0.000
92	A	415	LEU	0	0.012	0.025	11.074	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	416	PRO	0	0.016	0.000	10.679	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	417	LYS	1	0.856	0.939	9.741	-0.536	-0.536	0.000	0.000	0.000	0.000
95	A	418	SER	0	-0.016	0.011	9.413	0.094	0.094	0.000	0.000	0.000	0.000
96	A	419	GLU	-1	-0.763	-0.882	8.808	0.650	0.650	0.000	0.000	0.000	0.000
97	A	420	GLY	0	-0.088	-0.022	7.525	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	421	LYS	1	0.847	0.927	5.260	-1.088	-1.088	0.000	0.000	0.000	0.000
99	A	422	ALA	0	0.012	-0.004	2.072	0.543	-1.443	5.506	-1.857	-1.661	0.001
100	A	423	VAL	0	0.017	0.000	2.007	2.003	-4.271	12.715	-2.963	-3.479	-0.027
101	A	424	ARG	1	0.871	0.945	2.371	-4.595	-3.255	1.296	-0.885	-1.750	0.003
102	A	425	VAL	0	0.017	0.024	4.477	-0.562	-0.479	-0.001	-0.011	-0.072	0.000
103	A	426	LYS	1	0.912	0.957	7.107	-0.664	-0.664	0.000	0.000	0.000	0.000
104	A	427	ASP	-1	-0.731	-0.838	10.132	0.033	0.033	0.000	0.000	0.000	0.000
105	A	428	LEU	0	-0.050	-0.028	12.683	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	429	ARG	1	0.781	0.886	14.655	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	430	LYS	1	0.887	0.930	17.721	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	431	THR	0	-0.008	-0.005	17.351	0.000	0.000	0.000	0.000	0.000	0.000
109	A	432	PHE	-1	-0.938	-0.951	19.627	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	1	HOH	0	-0.003	-0.009	21.197	0.007	0.007	0.000	0.000	0.000	0.000
111	A	2	HOH	0	-0.023	-0.005	12.639	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	3	HOH	0	-0.059	-0.037	30.315	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	4	HOH	0	-0.033	-0.032	12.218	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	5	HOH	0	-0.013	-0.010	21.530	0.001	0.001	0.000	0.000	0.000	0.000
115	A	6	HOH	0	-0.049	-0.036	16.510	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	7	HOH	0	0.001	0.002	18.806	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	8	HOH	0	-0.045	-0.032	16.574	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	9	HOH	0	-0.035	-0.022	25.921	0.004	0.004	0.000	0.000	0.000	0.000
119	A	10	HOH	0	0.003	-0.009	8.993	0.147	0.147	0.000	0.000	0.000	0.000
120	A	11	HOH	0	-0.006	-0.017	26.134	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	12	HOH	0	-0.026	-0.019	21.659	0.004	0.004	0.000	0.000	0.000	0.000
122	A	13	HOH	0	0.014	0.009	21.723	0.009	0.009	0.000	0.000	0.000	0.000
123	A	14	HOH	0	-0.023	-0.015	27.795	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	15	HOH	0	0.013	0.015	13.781	0.016	0.016	0.000	0.000	0.000	0.000
125	A	16	HOH	0	0.003	-0.003	21.828	0.010	0.010	0.000	0.000	0.000	0.000
126	A	17	HOH	0	-0.047	-0.044	6.828	0.139	0.139	0.000	0.000	0.000	0.000
127	A	18	HOH	0	-0.051	-0.043	32.661	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	19	HOH	0	0.006	-0.007	21.397	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	20	HOH	0	-0.028	-0.026	7.653	0.002	0.002	0.000	0.000	0.000	0.000
130	A	21	HOH	0	-0.001	-0.006	13.249	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	22	HOH	0	-0.017	-0.009	32.425	0.003	0.003	0.000	0.000	0.000	0.000
132	A	23	HOH	0	-0.031	-0.021	7.145	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	24	HOH	0	-0.042	-0.036	18.562	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	27	HOH	0	-0.031	-0.040	16.617	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	28	HOH	0	-0.025	-0.030	21.186	0.001	0.001	0.000	0.000	0.000	0.000
136	A	29	HOH	0	0.005	-0.004	9.499	0.083	0.083	0.000	0.000	0.000	0.000
137	A	30	HOH	0	0.009	0.013	19.493	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	32	HOH	0	-0.020	-0.014	8.417	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	34	HOH	0	-0.022	-0.017	17.562	0.010	0.010	0.000	0.000	0.000	0.000
140	A	35	HOH	0	-0.047	-0.039	11.530	0.000	0.000	0.000	0.000	0.000	0.000
141	A	36	HOH	0	-0.053	-0.037	21.915	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	37	HOH	0	-0.019	-0.020	25.613	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	39	HOH	0	-0.016	-0.018	8.077	0.078	0.078	0.000	0.000	0.000	0.000
144	A	40	HOH	0	-0.022	-0.020	23.880	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	41	HOH	0	-0.016	-0.032	12.454	0.019	0.019	0.000	0.000	0.000	0.000
146	A	42	HOH	0	-0.035	-0.032	8.343	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	43	HOH	0	-0.037	-0.024	19.139	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	44	HOH	0	-0.002	0.000	19.475	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	45	HOH	0	-0.023	-0.038	21.567	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	46	HOH	0	-0.020	-0.015	9.412	0.075	0.075	0.000	0.000	0.000	0.000
151	A	47	HOH	0	-0.054	-0.046	17.754	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	49	HOH	0	0.003	-0.004	27.577	0.005	0.005	0.000	0.000	0.000	0.000
153	A	50	HOH	0	-0.019	-0.030	7.402	0.240	0.240	0.000	0.000	0.000	0.000
154	A	51	HOH	0	0.009	0.005	19.494	0.005	0.005	0.000	0.000	0.000	0.000
155	A	59	HOH	0	-0.055	-0.031	11.322	0.021	0.021	0.000	0.000	0.000	0.000
156	A	60	HOH	0	-0.031	-0.028	22.036	0.003	0.003	0.000	0.000	0.000	0.000
157	A	61	HOH	0	-0.009	-0.014	15.414	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	64	HOH	0	-0.017	-0.010	19.076	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	65	HOH	0	-0.012	-0.013	13.897	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	66	HOH	0	-0.027	-0.026	6.739	0.001	0.001	0.000	0.000	0.000	0.000
161	A	67	HOH	0	-0.043	-0.028	14.404	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	69	HOH	0	-0.046	-0.034	20.806	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	70	HOH	0	-0.015	-0.012	10.980	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	71	HOH	0	-0.017	-0.017	5.643	0.347	0.347	0.000	0.000	0.000	0.000
165	A	72	HOH	0	-0.041	-0.042	6.738	0.102	0.102	0.000	0.000	0.000	0.000
166	A	73	HOH	0	-0.007	-0.012	25.751	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	76	HOH	0	0.001	-0.001	3.795	0.148	0.359	0.004	-0.093	-0.123	0.000
168	A	77	HOH	0	-0.049	-0.038	20.730	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	79	HOH	0	0.026	0.021	24.879	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	81	HOH	0	0.025	0.014	28.413	0.000	0.000	0.000	0.000	0.000	0.000
171	A	82	HOH	0	0.035	0.021	29.972	0.002	0.002	0.000	0.000	0.000	0.000
172	A	83	HOH	0	0.002	-0.015	19.168	0.000	0.000	0.000	0.000	0.000	0.000
173	A	85	HOH	0	0.002	-0.021	6.434	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	86	HOH	0	-0.038	-0.022	22.221	0.001	0.001	0.000	0.000	0.000	0.000
175	A	87	HOH	0	-0.020	-0.011	31.616	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	90	HOH	0	-0.031	-0.016	7.726	-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:324:SER)