FMO DATABASE

FMODB ID: PJ2J9

Calculation Name: 4LX3-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LX3

Chain ID: A

ChEMBL ID:

UniProt ID: B2J066

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	216
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1015885.228984
FMO2-HF: Nuclear repulsion	964806.885704
FMO2-HF: Total energy	-51078.343281
FMO2-MP2: Total energy	-51221.025774

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:-2:ACE)

Summations of interaction energy for fragment #1(A:-2: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.
24.891	-6.872	30.732	4.792	-3.76	-0.026

Interaction energy analysis for fragmet #1(A:-2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.087

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	0	HIS	0	0.132	0.060	3.683	0.250	0.800	-0.015	0.048	-0.582	-0.002
4	A	1	CYS	0	-0.155	-0.038	7.360	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	2	LEU	0	0.046	0.037	9.686	0.017	0.017	0.000	0.000	0.000	0.000
6	A	3	SER	0	0.032	0.025	13.228	0.035	0.035	0.000	0.000	0.000	0.000
7	A	4	TYR	0	0.042	0.011	15.521	0.003	0.003	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-0.760	-0.881	17.182	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.006	0.035	17.327	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.909	-0.929	19.519	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.007	0.006	17.117	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	9	LEU	0	0.018	0.017	21.687	0.012	0.012	0.000	0.000	0.000	0.000
13	A	10	THR	0	0.014	-0.009	23.202	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.001	0.000	25.770	0.002	0.002	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.758	-0.847	27.036	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	13	TYR	0	-0.054	-0.049	25.961	0.005	0.005	0.000	0.000	0.000	0.000
17	A	14	GLY	0	0.081	0.060	28.974	0.001	0.001	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.011	0.003	25.411	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	16	LEU	0	0.001	0.007	23.036	0.009	0.009	0.000	0.000	0.000	0.000
20	A	17	PRO	0	0.022	0.021	21.117	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	18	ILE	0	0.060	0.022	13.934	0.013	0.013	0.000	0.000	0.000	0.000
22	A	19	GLY	0	0.030	0.005	16.387	0.014	0.014	0.000	0.000	0.000	0.000
23	A	20	LYS	1	0.863	0.936	17.420	0.031	0.031	0.000	0.000	0.000	0.000
24	A	21	ILE	0	0.038	0.015	17.727	0.013	0.013	0.000	0.000	0.000	0.000
25	A	22	VAL	0	0.001	-0.002	12.791	0.014	0.014	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.904	-0.947	16.128	0.091	0.091	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.822	0.894	17.689	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.843	0.914	14.250	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	26	ILE	0	0.003	0.025	19.189	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.809	-0.888	21.157	0.008	0.008	0.000	0.000	0.000	0.000
31	A	28	CYS	0	-0.054	-0.019	21.779	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.011	-0.010	23.109	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	30	VAL	0	-0.019	-0.001	20.270	0.000	0.000	0.000	0.000	0.000	0.000
34	A	31	TYR	0	-0.027	-0.050	23.559	0.008	0.008	0.000	0.000	0.000	0.000
35	A	32	SER	0	-0.031	-0.013	21.587	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.040	0.024	23.093	0.011	0.011	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.787	-0.882	23.616	-0.092	-0.092	0.000	0.000	0.000	0.000
38	A	35	ASN	0	0.016	-0.010	23.289	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.023	0.022	26.338	0.000	0.000	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.057	0.039	28.287	0.005	0.005	0.000	0.000	0.000	0.000
41	A	38	ASN	0	-0.074	-0.017	29.427	0.007	0.007	0.000	0.000	0.000	0.000
42	A	39	ILE	0	0.038	0.018	27.360	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	40	TYR	0	-0.092	-0.034	22.643	0.007	0.007	0.000	0.000	0.000	0.000
44	A	41	THR	0	0.055	0.038	26.426	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	42	GLN	0	0.026	0.009	21.204	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	43	PRO	0	0.052	0.040	22.393	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	44	VAL	0	0.024	0.036	17.166	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.020	0.030	16.965	0.015	0.015	0.000	0.000	0.000	0.000
49	A	46	GLN	0	0.013	0.007	11.570	0.060	0.060	0.000	0.000	0.000	0.000
50	A	47	TRP	0	-0.015	0.010	13.694	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	48	HIS	0	-0.070	-0.061	8.242	0.122	0.122	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.717	-0.811	10.176	0.100	0.100	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.830	0.891	4.863	0.199	0.199	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.043	0.032	6.437	0.047	0.047	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.882	-0.903	8.919	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	53	GLN	0	-0.013	-0.007	5.051	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.793	-0.851	10.229	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	55	VAL	0	-0.029	-0.013	12.622	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	56	PHE	0	0.015	0.016	15.094	0.028	0.028	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.769	-0.836	18.026	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	58	TYR	0	-0.030	-0.028	17.360	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	59	CYS	0	0.007	-0.004	22.565	0.004	0.004	0.000	0.000	0.000	0.000
63	A	60	LEU	0	0.004	0.016	24.349	0.000	0.000	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.801	-0.886	27.988	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.765	-0.857	30.006	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	63	GLY	0	-0.012	-0.007	30.720	0.005	0.005	0.000	0.000	0.000	0.000
67	A	64	SER	0	-0.036	-0.010	26.831	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	65	LEU	0	0.017	0.012	23.835	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	66	ILE	0	0.025	0.023	18.389	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.849	0.937	17.839	0.089	0.089	0.000	0.000	0.000	0.000
71	A	68	ALA	0	-0.002	-0.012	14.079	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	THR	0	0.030	0.014	9.170	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.934	0.971	12.292	0.240	0.240	0.000	0.000	0.000	0.000
74	A	71	ASP	-1	-0.735	-0.797	9.890	-0.531	-0.531	0.000	0.000	0.000	0.000
75	A	72	HIS	0	-0.100	-0.067	10.368	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.889	0.945	12.028	0.565	0.565	0.000	0.000	0.000	0.000
77	A	74	PHE	0	0.038	0.014	14.483	0.008	0.008	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.006	0.004	17.956	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	THR	0	0.030	-0.007	20.971	0.007	0.007	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.044	0.023	23.901	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.889	-0.928	25.855	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.007	0.004	24.568	0.003	0.003	0.000	0.000	0.000	0.000
83	A	80	GLN	0	0.032	0.045	21.375	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	81	MET	0	-0.002	-0.003	16.568	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.026	-0.015	17.099	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.007	0.000	13.808	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	84	ILE	0	0.036	0.022	15.320	0.042	0.042	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.735	-0.833	16.387	-0.188	-0.188	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.851	-0.915	17.773	-0.209	-0.209	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.042	-0.025	19.604	0.025	0.025	0.000	0.000	0.000	0.000
91	A	88	PHE	0	0.021	0.020	21.094	0.021	0.021	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.848	-0.905	21.107	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.798	0.899	22.547	0.171	0.171	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.999	-0.983	25.326	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	92	LEU	0	-0.072	-0.021	22.750	0.006	0.006	0.000	0.000	0.000	0.000
96	A	93	ASP	-1	-0.755	-0.855	26.187	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.029	-0.014	21.183	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.069	-0.024	24.290	0.013	0.013	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.832	0.912	25.269	0.091	0.091	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.037	0.028	26.489	0.006	0.006	0.000	0.000	0.000	0.000
101	A	98	ASP	-1	-0.895	-0.950	28.926	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.068	-0.033	27.261	0.004	0.004	0.000	0.000	0.000	0.000
103	A	100	NME	0	-0.010	0.002	31.532	0.003	0.003	0.000	0.000	0.000	0.000
104	A	201	HOH	0	-0.059	-0.039	22.573	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	202	HOH	0	0.014	-0.003	22.192	0.000	0.000	0.000	0.000	0.000	0.000
106	A	203	HOH	0	-0.043	-0.027	26.182	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	204	HOH	0	0.022	0.017	10.485	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	205	HOH	0	-0.027	-0.019	32.490	0.002	0.002	0.000	0.000	0.000	0.000
109	A	206	HOH	0	-0.003	-0.011	27.300	0.001	0.001	0.000	0.000	0.000	0.000
110	A	207	HOH	0	0.056	0.030	22.743	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	208	HOH	0	0.013	-0.002	26.034	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	209	HOH	0	-0.014	-0.008	12.229	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	210	HOH	0	-0.029	-0.016	7.560	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	211	HOH	0	-0.020	-0.025	12.404	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	212	HOH	0	0.037	0.025	9.518	0.014	0.014	0.000	0.000	0.000	0.000
116	A	213	HOH	0	-0.008	-0.012	19.028	0.002	0.002	0.000	0.000	0.000	0.000
117	A	214	HOH	0	-0.023	-0.027	21.428	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	215	HOH	0	0.009	-0.006	21.171	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	216	HOH	0	0.006	-0.014	10.336	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	217	HOH	0	-0.029	0.002	34.923	0.000	0.000	0.000	0.000	0.000	0.000
121	A	218	HOH	0	-0.059	-0.041	32.749	0.002	0.002	0.000	0.000	0.000	0.000
122	A	219	HOH	0	-0.040	-0.034	20.377	0.003	0.003	0.000	0.000	0.000	0.000
123	A	221	HOH	0	-0.084	-0.068	23.234	0.003	0.003	0.000	0.000	0.000	0.000
124	A	222	HOH	0	-0.031	-0.026	28.311	0.002	0.002	0.000	0.000	0.000	0.000
125	A	224	HOH	0	-0.014	-0.009	18.187	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	225	HOH	0	-0.050	-0.033	13.457	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	226	HOH	0	-0.046	-0.027	28.957	0.001	0.001	0.000	0.000	0.000	0.000
128	A	227	HOH	0	0.022	0.018	9.672	0.003	0.003	0.000	0.000	0.000	0.000
129	A	228	HOH	0	-0.050	-0.035	32.001	0.001	0.001	0.000	0.000	0.000	0.000
130	A	229	HOH	0	0.005	-0.009	27.403	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	230	HOH	0	-0.020	-0.024	29.623	0.003	0.003	0.000	0.000	0.000	0.000
132	A	233	HOH	0	0.001	-0.006	25.534	0.001	0.001	0.000	0.000	0.000	0.000
133	A	234	HOH	0	-0.030	-0.026	29.351	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	235	HOH	0	-0.016	-0.019	20.095	0.004	0.004	0.000	0.000	0.000	0.000
135	A	237	HOH	0	-0.078	-0.061	13.926	0.011	0.011	0.000	0.000	0.000	0.000
136	A	238	HOH	0	0.048	0.035	19.210	0.004	0.004	0.000	0.000	0.000	0.000
137	A	239	HOH	0	-0.003	0.026	26.165	0.000	0.000	0.000	0.000	0.000	0.000
138	A	240	HOH	0	-0.028	-0.025	16.462	0.009	0.009	0.000	0.000	0.000	0.000
139	A	241	HOH	0	-0.039	-0.029	29.706	0.003	0.003	0.000	0.000	0.000	0.000
140	A	242	HOH	0	-0.043	-0.024	15.750	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	244	HOH	0	-0.010	-0.012	29.476	0.001	0.001	0.000	0.000	0.000	0.000
142	A	245	HOH	0	0.033	0.033	21.350	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	246	HOH	0	-0.052	-0.037	15.385	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	247	HOH	0	-0.032	-0.023	29.077	0.001	0.001	0.000	0.000	0.000	0.000
145	A	248	HOH	0	0.023	0.020	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	249	HOH	0	-0.008	-0.015	7.025	0.056	0.056	0.000	0.000	0.000	0.000
147	A	250	HOH	0	-0.081	-0.074	34.986	0.002	0.002	0.000	0.000	0.000	0.000
148	A	251	HOH	0	-0.022	-0.020	24.079	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	252	HOH	0	-0.013	0.003	4.470	-0.765	-0.719	0.000	-0.045	-0.001	0.000
150	A	253	HOH	0	0.038	0.021	29.533	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	254	HOH	0	-0.045	-0.027	28.478	0.001	0.001	0.000	0.000	0.000	0.000
152	A	255	HOH	0	0.000	0.004	5.939	-0.303	-0.303	0.000	0.000	0.000	0.000
153	A	257	HOH	0	-0.067	-0.047	21.400	0.001	0.001	0.000	0.000	0.000	0.000
154	A	258	HOH	0	-0.035	-0.026	22.718	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	260	HOH	0	-0.034	-0.015	21.468	0.005	0.005	0.000	0.000	0.000	0.000
156	A	261	HOH	0	0.000	-0.006	11.972	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	262	HOH	0	-0.024	-0.016	29.985	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	263	HOH	0	0.034	0.019	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	264	HOH	0	-0.044	-0.031	29.404	0.002	0.002	0.000	0.000	0.000	0.000
160	A	265	HOH	0	-0.031	-0.019	26.167	0.001	0.001	0.000	0.000	0.000	0.000
161	A	266	HOH	0	-0.032	-0.015	34.389	0.002	0.002	0.000	0.000	0.000	0.000
162	A	267	HOH	0	0.046	0.037	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	268	HOH	0	0.026	0.023	23.081	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	270	HOH	0	-0.031	-0.017	21.681	0.006	0.006	0.000	0.000	0.000	0.000
165	A	271	HOH	0	-0.054	-0.025	8.698	0.047	0.047	0.000	0.000	0.000	0.000
166	A	272	HOH	0	-0.017	-0.031	25.322	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	273	HOH	0	-0.020	-0.012	26.670	0.002	0.002	0.000	0.000	0.000	0.000
168	A	274	HOH	0	0.014	0.037	1.972	5.205	-2.310	12.222	-3.232	-1.475	-0.012
169	A	275	HOH	0	0.014	0.013	19.890	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	276	HOH	0	-0.023	-0.021	31.857	0.001	0.001	0.000	0.000	0.000	0.000
171	A	277	HOH	0	-0.017	0.049	2.166	20.728	-4.138	18.525	8.026	-1.685	-0.012
172	A	279	HOH	0	-0.032	-0.020	31.058	0.000	0.000	0.000	0.000	0.000	0.000
173	A	283	HOH	0	0.013	0.020	14.235	0.002	0.002	0.000	0.000	0.000	0.000
174	A	285	HOH	0	-0.028	-0.027	20.033	0.005	0.005	0.000	0.000	0.000	0.000
175	A	287	HOH	0	-0.065	-0.043	31.695	0.001	0.001	0.000	0.000	0.000	0.000
176	A	288	HOH	0	-0.025	-0.020	31.217	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	289	HOH	0	-0.023	-0.022	28.268	0.002	0.002	0.000	0.000	0.000	0.000
178	A	290	HOH	0	-0.038	-0.025	27.874	0.003	0.003	0.000	0.000	0.000	0.000
179	A	292	HOH	0	-0.025	-0.037	16.892	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	293	HOH	0	-0.017	-0.014	29.348	0.001	0.001	0.000	0.000	0.000	0.000
181	A	294	HOH	0	0.022	0.021	7.641	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	299	HOH	0	0.032	0.035	32.677	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	301	HOH	0	-0.005	-0.015	20.754	0.003	0.003	0.000	0.000	0.000	0.000
184	A	302	HOH	0	-0.043	-0.025	21.135	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	303	HOH	0	-0.076	-0.052	13.301	0.011	0.011	0.000	0.000	0.000	0.000
186	A	305	HOH	0	-0.022	-0.018	29.240	0.001	0.001	0.000	0.000	0.000	0.000
187	A	306	HOH	0	-0.037	-0.022	29.528	0.003	0.003	0.000	0.000	0.000	0.000
188	A	308	HOH	0	-0.047	-0.049	13.921	0.005	0.005	0.000	0.000	0.000	0.000
189	A	313	HOH	0	-0.026	-0.028	20.815	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	314	HOH	0	-0.022	-0.034	26.081	0.000	0.000	0.000	0.000	0.000	0.000
191	A	315	HOH	0	-0.062	-0.053	14.082	0.009	0.009	0.000	0.000	0.000	0.000
192	A	316	HOH	0	-0.032	-0.023	23.194	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	317	HOH	0	-0.038	-0.018	18.638	0.001	0.001	0.000	0.000	0.000	0.000
194	A	318	HOH	0	-0.028	-0.025	13.812	0.013	0.013	0.000	0.000	0.000	0.000
195	A	320	HOH	0	-0.054	-0.047	18.892	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	322	HOH	0	-0.042	-0.022	31.833	0.002	0.002	0.000	0.000	0.000	0.000
197	A	323	HOH	0	-0.052	-0.037	19.285	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	327	HOH	0	-0.020	-0.014	29.464	0.001	0.001	0.000	0.000	0.000	0.000
199	A	331	HOH	0	-0.070	-0.073	24.915	0.001	0.001	0.000	0.000	0.000	0.000
200	A	333	HOH	0	-0.025	-0.019	28.816	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	337	HOH	0	-0.054	-0.035	27.885	0.001	0.001	0.000	0.000	0.000	0.000
202	A	340	HOH	0	0.014	0.006	4.648	0.370	0.392	0.000	-0.005	-0.017	0.000
203	A	342	HOH	0	-0.059	-0.045	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	343	HOH	0	-0.050	-0.067	10.967	0.025	0.025	0.000	0.000	0.000	0.000
205	A	344	HOH	0	-0.067	-0.042	21.486	0.004	0.004	0.000	0.000	0.000	0.000
206	A	347	HOH	0	-0.034	-0.029	7.219	0.043	0.043	0.000	0.000	0.000	0.000
207	A	350	HOH	0	-0.057	-0.040	26.750	0.000	0.000	0.000	0.000	0.000	0.000
208	A	353	HOH	0	-0.030	-0.015	31.544	0.000	0.000	0.000	0.000	0.000	0.000
209	B	101	HOH	0	0.027	0.022	15.324	-0.010	-0.010	0.000	0.000	0.000	0.000
210	B	103	HOH	0	0.041	0.023	26.003	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	105	HOH	0	-0.050	-0.033	24.275	0.002	0.002	0.000	0.000	0.000	0.000
212	B	106	HOH	0	0.044	0.021	8.702	-0.064	-0.064	0.000	0.000	0.000	0.000
213	B	109	HOH	0	-0.016	-0.011	24.441	0.002	0.002	0.000	0.000	0.000	0.000
214	B	115	HOH	0	0.039	0.023	24.091	0.001	0.001	0.000	0.000	0.000	0.000
215	B	120	HOH	0	-0.022	-0.026	11.057	0.016	0.016	0.000	0.000	0.000	0.000
216	B	143	HOH	0	0.037	0.023	15.306	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:-2:ACE)