FMO DATABASE

FMODB ID: P7MRK

Calculation Name: 4XIN-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XIN

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

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	190
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1026755.348046
FMO2-HF: Nuclear repulsion	977304.314436
FMO2-HF: Total energy	-49451.03361
FMO2-MP2: Total energy	-49589.352506

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.
-1.416	1.16	0.242	-1.292	-1.527	-0.003

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 : -0.005 / q_NPA : -0.012

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	GLN	0	-0.018	0.016	3.646	0.495	1.660	-0.002	-0.577	-0.586	0.000
4	A	15	LEU	0	0.014	0.005	4.290	0.066	0.201	-0.001	-0.017	-0.117	0.000
5	A	16	SER	0	0.063	0.033	6.032	-0.442	-0.442	0.000	0.000	0.000	0.000
6	A	17	SER	0	-0.019	-0.030	7.873	0.055	0.055	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.075	-0.027	3.802	-0.929	-0.718	0.008	-0.082	-0.138	0.000
8	A	19	ALA	0	0.016	-0.008	4.869	0.026	0.026	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.042	-0.014	2.832	0.213	0.723	0.186	-0.273	-0.423	-0.001
10	A	21	VAL	0	-0.021	-0.005	5.183	0.272	0.295	-0.001	-0.005	-0.017	0.000
11	A	22	THR	0	-0.032	-0.073	8.824	0.073	0.073	0.000	0.000	0.000	0.000
12	A	23	VAL	0	0.010	-0.002	10.956	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.772	-0.880	14.545	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	25	GLY	0	-0.025	-0.016	14.497	0.023	0.023	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.903	0.946	13.056	0.060	0.060	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.813	-0.844	7.513	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.836	0.928	8.114	0.325	0.325	0.000	0.000	0.000	0.000
18	A	29	ASN	0	0.025	0.017	3.303	-1.118	-0.639	0.053	-0.332	-0.200	-0.002
19	A	30	PHE	0	-0.031	-0.028	4.670	0.601	0.654	-0.001	-0.006	-0.046	0.000
20	A	31	HIS	0	0.085	0.024	5.547	-0.760	-0.760	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.036	0.004	7.548	0.064	0.064	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.030	0.012	8.325	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	34	THR	0	-0.002	-0.004	11.397	0.080	0.080	0.000	0.000	0.000	0.000
24	A	126	CYS	-1	-0.828	-0.888	9.139	-0.639	-0.639	0.000	0.000	0.000	0.000
25	A	36	ARG	1	0.942	0.973	16.332	0.259	0.259	0.000	0.000	0.000	0.000
26	A	37	GLN	0	0.001	-0.018	20.114	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.061	-0.025	22.874	0.016	0.016	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.880	-0.908	25.438	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	40	TRP	0	-0.055	-0.029	27.741	0.007	0.007	0.000	0.000	0.000	0.000
30	A	41	ARG	1	0.958	0.981	23.456	0.165	0.165	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.933	0.973	17.300	0.287	0.287	0.000	0.000	0.000	0.000
32	A	43	MET	0	-0.075	-0.030	19.395	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	44	ILE	0	0.029	0.005	12.716	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.810	-0.905	15.256	-0.280	-0.280	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.011	0.004	9.298	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.018	0.011	11.404	0.072	0.072	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.008	0.005	12.552	0.034	0.034	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.803	-0.909	16.290	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	50	PHE	0	-0.039	-0.019	18.393	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.031	-0.031	15.104	0.009	0.009	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.051	0.047	13.079	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.017	-0.002	12.800	0.034	0.034	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.813	0.904	14.475	0.179	0.179	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.020	0.013	14.819	0.028	0.028	0.000	0.000	0.000	0.000
45	A	56	ALA	0	-0.005	0.007	17.572	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.014	-0.006	17.588	0.005	0.005	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.785	-0.893	20.850	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.767	-0.910	19.435	-0.257	-0.257	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.025	-0.005	23.268	0.007	0.007	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.025	0.016	26.129	0.014	0.014	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.024	0.001	25.564	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	63	PRO	0	-0.012	-0.031	23.917	0.011	0.011	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.061	0.048	21.061	0.005	0.005	0.000	0.000	0.000	0.000
54	A	65	VAL	0	0.030	0.018	22.740	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.021	-0.009	18.799	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.812	-0.898	21.570	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.029	-0.009	21.931	0.014	0.014	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.009	-0.005	16.859	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	70	HIS	0	0.011	0.005	18.684	0.023	0.023	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.027	-0.005	15.108	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	72	GLN	0	0.035	0.029	16.706	0.031	0.031	0.000	0.000	0.000	0.000
62	A	73	ASN	0	-0.042	-0.040	16.814	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	74	LEU	0	0.026	0.017	10.935	0.000	0.000	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.020	-0.022	12.183	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.009	0.012	14.666	0.017	0.017	0.000	0.000	0.000	0.000
66	A	77	PHE	0	0.020	0.021	17.502	0.013	0.013	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.004	0.007	18.151	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.017	0.009	20.043	0.018	0.018	0.000	0.000	0.000	0.000
69	A	80	MET	0	-0.011	0.001	20.858	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	81	TYR	0	-0.024	-0.006	21.593	0.015	0.015	0.000	0.000	0.000	0.000
71	A	82	SER	0	0.055	0.045	23.426	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.899	0.967	25.857	0.139	0.139	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.020	-0.007	27.122	0.006	0.006	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.036	-0.005	28.744	0.009	0.009	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.036	-0.023	28.565	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.065	0.044	24.749	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.034	-0.008	22.278	0.011	0.011	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.002	0.000	19.403	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.790	-0.851	19.285	-0.154	-0.154	0.000	0.000	0.000	0.000
80	A	91	MET	0	-0.034	-0.028	16.812	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.004	0.008	15.372	0.031	0.031	0.000	0.000	0.000	0.000
82	A	93	MET	0	0.000	0.013	14.704	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.031	-0.025	11.845	0.071	0.071	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.026	0.019	12.622	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.848	-0.923	12.107	-0.295	-0.295	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.863	0.963	6.931	0.555	0.555	0.000	0.000	0.000	0.000
87	A	98	PHE	0	0.057	0.020	10.925	0.135	0.135	0.000	0.000	0.000	0.000
88	A	99	THR	0	-0.059	-0.036	10.590	-0.214	-0.214	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.013	0.014	12.366	0.091	0.091	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.014	-0.023	14.099	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.030	0.018	16.134	0.021	0.021	0.000	0.000	0.000	0.000
92	A	103	THR	0	0.001	0.018	18.878	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.013	-0.001	20.373	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.775	-0.847	22.134	-0.096	-0.096	0.000	0.000	0.000	0.000
95	A	106	GLY	0	-0.003	-0.023	23.588	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.020	0.002	23.500	0.010	0.010	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.836	0.888	19.818	0.072	0.072	0.000	0.000	0.000	0.000
98	A	109	THR	0	0.015	0.004	21.081	0.001	0.001	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.919	-0.942	23.200	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.885	0.952	25.248	0.037	0.037	0.000	0.000	0.000	0.000
101	A	112	PRO	0	0.029	0.030	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.025	0.013	27.992	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.887	-0.879	29.304	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	115	PRO	0	0.006	0.022	28.398	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.028	-0.014	23.994	0.005	0.005	0.000	0.000	0.000	0.000
106	A	117	THR	0	0.021	-0.014	24.044	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	118	ALA	0	-0.043	0.019	18.956	0.009	0.009	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.013	0.003	17.564	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.029	-0.022	14.537	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.929	0.959	10.794	0.320	0.320	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.003	0.001	9.962	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.006	0.004	6.490	0.152	0.152	0.000	0.000	0.000	0.000
113	A	124	VAL	0	0.005	-0.012	6.731	-0.714	-0.714	0.000	0.000	0.000	0.000
114	A	125	THR	0	-0.028	-0.010	7.352	0.439	0.439	0.000	0.000	0.000	0.000
115	B	201	NA+	1	0.792	0.968	24.658	0.148	0.148	0.000	0.000	0.000	0.000
116	A	203	HOH	0	-0.014	-0.026	23.458	0.002	0.002	0.000	0.000	0.000	0.000
117	A	204	HOH	0	-0.057	-0.067	21.861	0.005	0.005	0.000	0.000	0.000	0.000
118	A	205	HOH	0	0.015	0.009	22.502	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	206	HOH	0	0.041	0.033	13.296	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	207	HOH	0	-0.037	-0.036	26.712	0.001	0.001	0.000	0.000	0.000	0.000
121	A	208	HOH	0	-0.037	-0.041	13.740	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	209	HOH	0	-0.034	-0.032	20.195	0.006	0.006	0.000	0.000	0.000	0.000
123	A	210	HOH	0	-0.032	-0.031	23.844	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	211	HOH	0	-0.048	-0.044	11.327	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	212	HOH	0	-0.032	-0.030	10.666	0.004	0.004	0.000	0.000	0.000	0.000
126	A	213	HOH	0	0.017	0.021	23.679	0.000	0.000	0.000	0.000	0.000	0.000
127	A	214	HOH	0	-0.047	-0.034	13.653	0.021	0.021	0.000	0.000	0.000	0.000
128	A	215	HOH	0	-0.040	-0.026	18.190	0.013	0.013	0.000	0.000	0.000	0.000
129	A	216	HOH	0	0.032	0.020	9.432	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	217	HOH	0	-0.015	-0.025	12.885	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	218	HOH	0	-0.047	-0.032	7.153	0.011	0.011	0.000	0.000	0.000	0.000
132	A	219	HOH	0	0.021	0.025	18.056	0.008	0.008	0.000	0.000	0.000	0.000
133	A	220	HOH	0	0.033	0.018	22.170	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	221	HOH	0	-0.020	-0.022	18.924	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	222	HOH	0	-0.027	-0.015	10.257	0.024	0.024	0.000	0.000	0.000	0.000
136	A	223	HOH	0	-0.009	-0.003	27.921	0.004	0.004	0.000	0.000	0.000	0.000
137	A	224	HOH	0	0.031	0.018	22.240	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	225	HOH	0	-0.017	-0.018	25.022	0.003	0.003	0.000	0.000	0.000	0.000
139	A	226	HOH	0	-0.022	-0.020	15.687	0.013	0.013	0.000	0.000	0.000	0.000
140	A	227	HOH	0	-0.034	-0.021	20.519	0.004	0.004	0.000	0.000	0.000	0.000
141	A	228	HOH	0	-0.003	-0.003	12.449	0.000	0.000	0.000	0.000	0.000	0.000
142	A	229	HOH	0	-0.023	-0.011	17.174	0.002	0.002	0.000	0.000	0.000	0.000
143	A	230	HOH	0	0.007	0.019	12.942	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	231	HOH	0	0.019	0.004	27.304	0.001	0.001	0.000	0.000	0.000	0.000
145	A	232	HOH	0	0.033	0.023	14.383	0.010	0.010	0.000	0.000	0.000	0.000
146	A	233	HOH	0	-0.035	-0.028	17.709	0.010	0.010	0.000	0.000	0.000	0.000
147	A	234	HOH	0	0.030	0.013	21.605	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	235	HOH	0	0.026	0.019	25.281	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	236	HOH	0	0.022	0.015	18.153	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	237	HOH	0	-0.019	-0.016	24.068	0.003	0.003	0.000	0.000	0.000	0.000
151	A	238	HOH	0	-0.030	-0.015	16.975	0.008	0.008	0.000	0.000	0.000	0.000
152	A	239	HOH	0	-0.026	-0.013	21.714	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	240	HOH	0	0.009	0.009	8.712	0.007	0.007	0.000	0.000	0.000	0.000
154	A	241	HOH	0	-0.010	-0.008	28.840	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	242	HOH	0	-0.051	-0.028	8.025	0.075	0.075	0.000	0.000	0.000	0.000
156	A	243	HOH	0	0.040	0.023	24.403	0.000	0.000	0.000	0.000	0.000	0.000
157	A	254	HOH	0	-0.004	0.004	21.419	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	255	HOH	0	-0.009	-0.014	26.467	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	256	HOH	0	-0.026	-0.020	24.899	0.000	0.000	0.000	0.000	0.000	0.000
160	A	257	HOH	0	-0.002	0.000	26.741	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	258	HOH	0	-0.030	-0.008	23.210	0.008	0.008	0.000	0.000	0.000	0.000
162	A	259	HOH	0	-0.056	-0.037	27.372	0.000	0.000	0.000	0.000	0.000	0.000
163	A	260	HOH	0	-0.044	-0.044	25.873	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	261	HOH	0	-0.020	-0.015	27.865	0.000	0.000	0.000	0.000	0.000	0.000
165	A	262	HOH	0	0.015	0.014	22.265	0.004	0.004	0.000	0.000	0.000	0.000
166	A	263	HOH	0	0.033	0.019	31.050	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	264	HOH	0	0.014	0.014	29.700	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	265	HOH	0	-0.037	-0.022	8.266	-0.088	-0.088	0.000	0.000	0.000	0.000
169	A	267	HOH	0	-0.025	-0.016	13.902	0.015	0.015	0.000	0.000	0.000	0.000
170	A	269	HOH	0	-0.004	0.008	16.476	0.009	0.009	0.000	0.000	0.000	0.000
171	A	270	HOH	0	-0.004	-0.021	18.563	0.003	0.003	0.000	0.000	0.000	0.000
172	A	271	HOH	0	0.008	0.014	23.514	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	272	HOH	0	-0.045	-0.033	20.014	0.005	0.005	0.000	0.000	0.000	0.000
174	A	273	HOH	0	-0.015	-0.016	16.827	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	275	HOH	0	0.005	-0.009	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	279	HOH	0	-0.022	-0.020	26.157	0.004	0.004	0.000	0.000	0.000	0.000
177	A	280	HOH	0	-0.097	-0.072	27.611	0.002	0.002	0.000	0.000	0.000	0.000
178	A	282	HOH	0	0.098	0.024	21.918	0.005	0.005	0.000	0.000	0.000	0.000
179	A	283	HOH	0	0.038	0.028	9.200	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	285	HOH	0	-0.049	-0.069	25.317	0.002	0.002	0.000	0.000	0.000	0.000
181	A	287	HOH	0	-0.004	0.006	20.327	0.007	0.007	0.000	0.000	0.000	0.000
182	A	289	HOH	0	-0.006	0.001	14.656	0.000	0.000	0.000	0.000	0.000	0.000
183	A	291	HOH	0	-0.027	-0.021	18.544	0.015	0.015	0.000	0.000	0.000	0.000
184	A	293	HOH	0	-0.039	-0.025	34.151	0.001	0.001	0.000	0.000	0.000	0.000
185	A	294	HOH	0	0.004	-0.004	8.945	0.047	0.047	0.000	0.000	0.000	0.000
186	A	295	HOH	0	-0.094	-0.100	29.085	0.001	0.001	0.000	0.000	0.000	0.000
187	A	296	HOH	0	-0.019	-0.009	7.859	0.052	0.052	0.000	0.000	0.000	0.000
188	B	347	HOH	0	-0.014	-0.019	31.401	0.000	0.000	0.000	0.000	0.000	0.000
189	B	350	HOH	0	-0.051	-0.034	26.018	0.002	0.002	0.000	0.000	0.000	0.000
190	B	370	HOH	0	0.066	0.006	23.305	-0.001	-0.001	0.000	0.000	0.000	0.000

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