FMO DATABASE

FMODB ID: XMNYZ

Calculation Name: 3BQX-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q0G7J9

Base Structure: X-ray

Registration Date: 2018-06-07

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	233
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1374474.689115
FMO2-HF: Nuclear repulsion	1315688.810102
FMO2-HF: Total energy	-58785.879013
FMO2-MP2: Total energy	-58956.675111

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.
1.377	2.184	-0.009	-0.35	-0.448	0

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 : 0.008 / q_NPA : -0.004

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].
3	A	4	GLN	0	-0.031	-0.015	3.872	1.041	1.848	-0.009	-0.350	-0.448
4	A	5	GLN	0	0.001	-0.001	6.702	0.237	0.237	0.000	0.000	0.000
5	A	6	VAL	0	0.047	0.041	8.361	0.125	0.125	0.000	0.000	0.000
6	A	7	ALA	0	0.012	0.003	10.700	-0.031	-0.031	0.000	0.000	0.000
7	A	8	VAL	0	0.018	-0.001	12.282	-0.004	-0.004	0.000	0.000	0.000
8	A	9	ILE	0	-0.018	0.017	15.449	0.013	0.013	0.000	0.000	0.000
9	A	10	THR	0	0.021	-0.017	17.978	-0.003	-0.003	0.000	0.000	0.000
10	A	11	LEU	0	-0.039	-0.012	20.488	0.003	0.003	0.000	0.000	0.000
11	A	12	GLY	0	0.031	0.014	23.867	0.003	0.003	0.000	0.000	0.000
12	A	13	ILE	0	-0.061	-0.015	26.386	-0.006	-0.006	0.000	0.000	0.000
13	A	14	GLY	0	0.032	0.010	29.777	0.005	0.005	0.000	0.000	0.000
14	A	15	ASP	-1	-0.783	-0.889	33.307	0.009	0.009	0.000	0.000	0.000
15	A	16	LEU	0	0.013	-0.004	30.538	-0.003	-0.003	0.000	0.000	0.000
16	A	17	GLU	-1	-0.952	-0.954	33.253	-0.002	-0.002	0.000	0.000	0.000
17	A	18	ALA	0	0.053	0.026	35.734	-0.003	-0.003	0.000	0.000	0.000
18	A	19	SER	0	0.009	-0.002	30.149	-0.004	-0.004	0.000	0.000	0.000
19	A	20	ALA	0	-0.028	-0.021	31.902	-0.004	-0.004	0.000	0.000	0.000
20	A	21	ARG	1	0.903	0.973	32.898	0.007	0.007	0.000	0.000	0.000
21	A	22	PHE	0	0.022	0.011	30.031	-0.003	-0.003	0.000	0.000	0.000
22	A	23	TYR	0	-0.041	-0.044	27.548	-0.006	-0.006	0.000	0.000	0.000
23	A	24	GLY	0	0.017	0.012	31.058	-0.004	-0.004	0.000	0.000	0.000
24	A	25	GLU	-1	-0.929	-0.979	33.331	-0.016	-0.016	0.000	0.000	0.000
25	A	26	GLY	0	0.001	0.004	34.804	-0.001	-0.001	0.000	0.000	0.000
26	A	27	PHE	0	-0.010	-0.017	28.926	-0.004	-0.004	0.000	0.000	0.000
27	A	28	GLY	0	-0.055	-0.005	31.960	-0.004	-0.004	0.000	0.000	0.000
28	A	29	TRP	0	-0.057	-0.023	25.908	-0.002	-0.002	0.000	0.000	0.000
29	A	30	ALA	0	0.069	0.033	29.180	0.005	0.005	0.000	0.000	0.000
30	A	31	PRO	0	-0.003	0.002	27.382	-0.004	-0.004	0.000	0.000	0.000
31	A	32	VAL	0	-0.002	0.015	22.990	0.000	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.027	-0.024	25.037	0.005	0.005	0.000	0.000	0.000
33	A	34	ARG	1	0.950	0.967	26.892	-0.005	-0.005	0.000	0.000	0.000
34	A	35	ASN	0	0.008	0.034	27.823	-0.001	-0.001	0.000	0.000	0.000
35	A	36	PRO	0	0.030	-0.018	31.032	-0.001	-0.001	0.000	0.000	0.000
36	A	37	GLU	-1	-0.751	-0.856	27.533	0.048	0.048	0.000	0.000	0.000
37	A	38	ILE	0	0.017	0.015	22.784	0.001	0.001	0.000	0.000	0.000
38	A	39	ILE	0	-0.026	-0.009	26.417	-0.002	-0.002	0.000	0.000	0.000
39	A	40	PHE	0	0.022	0.015	21.003	0.001	0.001	0.000	0.000	0.000
40	A	41	TYR	0	0.032	0.004	23.039	-0.002	-0.002	0.000	0.000	0.000
41	A	42	GLN	0	0.027	0.021	18.029	0.011	0.011	0.000	0.000	0.000
42	A	43	MET	0	0.012	0.018	19.459	0.001	0.001	0.000	0.000	0.000
43	A	44	ASN	0	-0.021	-0.012	19.397	0.008	0.008	0.000	0.000	0.000
44	A	45	GLY	0	-0.010	-0.011	15.547	-0.027	-0.027	0.000	0.000	0.000
45	A	46	PHE	0	-0.063	-0.026	14.149	-0.017	-0.017	0.000	0.000	0.000
46	A	47	VAL	0	0.014	0.017	15.840	0.004	0.004	0.000	0.000	0.000
47	A	48	LEU	0	0.009	0.016	18.139	0.004	0.004	0.000	0.000	0.000
48	A	49	ALA	0	0.010	-0.011	20.755	0.003	0.003	0.000	0.000	0.000
49	A	50	THR	0	-0.011	0.010	22.387	-0.002	-0.002	0.000	0.000	0.000
50	A	51	TRP	0	-0.029	-0.026	21.410	-0.001	-0.001	0.000	0.000	0.000
51	A	52	LEU	0	0.004	0.019	26.179	-0.002	-0.002	0.000	0.000	0.000
52	A	53	VAL	0	-0.006	-0.012	27.775	0.006	0.006	0.000	0.000	0.000
53	A	54	GLN	0	0.034	0.020	28.117	0.005	0.005	0.000	0.000	0.000
54	A	55	ASN	0	0.048	0.028	26.992	0.000	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.042	0.040	21.482	0.008	0.008	0.000	0.000	0.000
56	A	57	GLN	0	0.009	-0.001	23.970	0.008	0.008	0.000	0.000	0.000
57	A	58	GLU	-1	-0.939	-0.968	25.879	0.074	0.074	0.000	0.000	0.000
58	A	59	ASP	-1	-0.909	-0.944	20.346	0.131	0.131	0.000	0.000	0.000
59	A	60	VAL	0	-0.062	-0.023	20.358	0.014	0.014	0.000	0.000	0.000
60	A	61	GLY	0	0.010	0.018	22.044	0.011	0.011	0.000	0.000	0.000
61	A	62	VAL	0	-0.103	-0.048	23.045	-0.006	-0.006	0.000	0.000	0.000
62	A	63	ALA	0	0.018	-0.002	25.949	-0.003	-0.003	0.000	0.000	0.000
63	A	64	VAL	0	-0.014	-0.008	23.729	0.002	0.002	0.000	0.000	0.000
64	A	65	THR	0	-0.014	-0.018	26.625	-0.005	-0.005	0.000	0.000	0.000
65	A	66	SER	0	0.067	0.034	27.953	0.001	0.001	0.000	0.000	0.000
66	A	67	ARG	1	0.911	0.972	30.421	-0.022	-0.022	0.000	0.000	0.000
67	A	68	PRO	0	0.010	0.038	27.722	0.004	0.004	0.000	0.000	0.000
68	A	69	GLY	0	0.028	-0.002	25.438	0.003	0.003	0.000	0.000	0.000
69	A	70	SER	0	-0.049	-0.018	24.263	-0.006	-0.006	0.000	0.000	0.000
70	A	71	MET	0	-0.015	-0.014	21.068	-0.002	-0.002	0.000	0.000	0.000
71	A	72	ALA	0	0.017	0.014	23.018	0.004	0.004	0.000	0.000	0.000
72	A	73	LEU	0	-0.004	0.018	20.806	-0.010	-0.010	0.000	0.000	0.000
73	A	74	ALA	0	0.013	0.015	22.984	0.006	0.006	0.000	0.000	0.000
74	A	75	HIS	0	0.004	0.009	23.857	-0.010	-0.010	0.000	0.000	0.000
75	A	76	ASN	0	-0.012	-0.011	25.324	0.010	0.010	0.000	0.000	0.000
76	A	77	VAL	0	-0.014	-0.004	27.423	-0.002	-0.002	0.000	0.000	0.000
77	A	78	ARG	1	0.862	0.898	26.906	0.096	0.096	0.000	0.000	0.000
78	A	79	ALA	0	0.025	0.010	31.906	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.855	-0.921	35.238	-0.050	-0.050	0.000	0.000	0.000
80	A	81	THR	0	-0.031	-0.018	36.709	0.002	0.002	0.000	0.000	0.000
81	A	82	GLU	-1	-0.889	-0.938	34.741	-0.046	-0.046	0.000	0.000	0.000
82	A	83	VAL	0	-0.004	-0.001	33.503	0.001	0.001	0.000	0.000	0.000
83	A	84	ALA	0	0.042	0.016	35.616	0.002	0.002	0.000	0.000	0.000
84	A	85	PRO	0	0.042	0.018	38.535	0.002	0.002	0.000	0.000	0.000
85	A	86	LEU	0	0.000	0.011	31.389	0.002	0.002	0.000	0.000	0.000
86	A	87	MET	0	-0.026	-0.003	34.742	0.001	0.001	0.000	0.000	0.000
87	A	88	GLU	-1	-0.893	-0.931	36.510	-0.025	-0.025	0.000	0.000	0.000
88	A	89	ARG	1	0.910	0.945	35.415	0.040	0.040	0.000	0.000	0.000
89	A	90	LEU	0	0.010	0.019	32.108	0.003	0.003	0.000	0.000	0.000
90	A	91	VAL	0	-0.022	-0.001	36.036	0.003	0.003	0.000	0.000	0.000
91	A	92	ALA	0	-0.021	-0.006	38.878	0.002	0.002	0.000	0.000	0.000
92	A	93	ALA	0	-0.001	0.014	36.546	0.002	0.002	0.000	0.000	0.000
93	A	94	GLY	0	0.027	0.025	37.374	0.002	0.002	0.000	0.000	0.000
94	A	95	GLY	0	0.043	0.024	35.645	0.001	0.001	0.000	0.000	0.000
95	A	96	GLN	0	-0.013	0.002	35.677	0.002	0.002	0.000	0.000	0.000
96	A	97	LEU	0	0.023	0.001	35.951	-0.002	-0.002	0.000	0.000	0.000
97	A	98	LEU	0	-0.027	-0.002	32.571	0.002	0.002	0.000	0.000	0.000
98	A	99	ARG	1	0.855	0.923	34.617	0.035	0.035	0.000	0.000	0.000
99	A	100	PRO	0	0.020	0.019	36.499	-0.003	-0.003	0.000	0.000	0.000
100	A	101	ALA	0	0.052	0.010	36.556	-0.001	-0.001	0.000	0.000	0.000
101	A	102	ASP	-1	-0.803	-0.865	36.611	-0.036	-0.036	0.000	0.000	0.000
102	A	103	ALA	0	0.058	0.010	36.029	-0.003	-0.003	0.000	0.000	0.000
103	A	104	PRO	0	-0.027	0.014	31.830	0.004	0.004	0.000	0.000	0.000
104	A	105	PRO	0	0.035	-0.002	32.454	-0.001	-0.001	0.000	0.000	0.000
105	A	106	HIS	0	-0.081	-0.026	29.025	0.001	0.001	0.000	0.000	0.000
106	A	107	GLY	0	0.017	0.006	31.293	-0.005	-0.005	0.000	0.000	0.000
107	A	108	GLY	0	0.035	0.021	32.410	-0.003	-0.003	0.000	0.000	0.000
108	A	109	LEU	0	-0.061	-0.026	33.296	0.005	0.005	0.000	0.000	0.000
109	A	110	ARG	1	0.864	0.914	30.936	0.045	0.045	0.000	0.000	0.000
110	A	111	GLY	0	0.047	0.026	32.889	0.004	0.004	0.000	0.000	0.000
111	A	112	TYR	0	-0.081	-0.044	27.923	-0.003	-0.003	0.000	0.000	0.000
112	A	113	VAL	0	0.018	-0.001	31.938	0.003	0.003	0.000	0.000	0.000
113	A	114	ALA	0	-0.011	0.008	31.277	-0.003	-0.003	0.000	0.000	0.000
114	A	115	ASP	-1	-0.725	-0.840	29.119	-0.009	-0.009	0.000	0.000	0.000
115	A	116	PRO	0	0.021	0.004	32.103	0.002	0.002	0.000	0.000	0.000
116	A	117	ASP	-1	-0.750	-0.829	30.418	0.008	0.008	0.000	0.000	0.000
117	A	118	GLY	0	-0.006	-0.006	31.469	0.003	0.003	0.000	0.000	0.000
118	A	119	HIS	0	-0.012	-0.007	26.266	-0.004	-0.004	0.000	0.000	0.000
119	A	120	ILE	0	-0.031	-0.015	27.655	-0.003	-0.003	0.000	0.000	0.000
120	A	121	TRP	0	0.036	0.008	24.172	-0.008	-0.008	0.000	0.000	0.000
121	A	122	GLU	-1	-0.765	-0.880	26.786	-0.068	-0.068	0.000	0.000	0.000
122	A	123	ILE	0	-0.045	-0.008	28.153	-0.006	-0.006	0.000	0.000	0.000
123	A	124	ALA	0	0.014	-0.013	28.354	0.003	0.003	0.000	0.000	0.000
124	A	125	PHE	0	0.022	0.033	29.956	-0.004	-0.004	0.000	0.000	0.000
125	A	126	ASN	0	0.041	-0.002	27.130	0.002	0.002	0.000	0.000	0.000
126	A	127	PRO	0	0.052	0.024	28.377	-0.009	-0.009	0.000	0.000	0.000
127	A	128	VAL	0	0.009	0.015	26.654	-0.004	-0.004	0.000	0.000	0.000
128	A	129	TRP	0	-0.016	0.001	21.344	-0.016	-0.016	0.000	0.000	0.000
129	A	130	PRO	0	-0.001	0.018	23.413	0.011	0.011	0.000	0.000	0.000
130	A	131	ILE	0	-0.001	0.008	23.402	-0.013	-0.013	0.000	0.000	0.000
131	A	132	GLY	0	-0.008	0.003	23.189	0.009	0.009	0.000	0.000	0.000
132	A	133	ALA	0	-0.012	-0.012	24.173	0.010	0.010	0.000	0.000	0.000
133	A	134	ASP	-1	-0.875	-0.926	22.643	-0.098	-0.098	0.000	0.000	0.000
134	A	135	GLY	0	0.011	0.001	22.036	-0.008	-0.008	0.000	0.000	0.000
135	A	136	SER	0	-0.008	-0.017	19.022	-0.001	-0.001	0.000	0.000	0.000
136	A	137	VAL	0	0.038	0.052	19.620	0.008	0.008	0.000	0.000	0.000
137	A	138	THR	0	-0.032	-0.018	17.821	-0.025	-0.025	0.000	0.000	0.000
138	A	139	PHE	0	0.016	0.015	18.856	0.021	0.021	0.000	0.000	0.000
139	A	140	ALA	0	0.021	0.013	20.583	-0.016	-0.016	0.000	0.000	0.000
140	A	141	ALA	0	-0.006	-0.003	23.382	0.012	0.012	0.000	0.000	0.000
141	A	142	NME	0	0.007	0.008	25.519	0.003	0.003	0.000	0.000	0.000
142	A	201	HOH	0	0.024	0.009	26.511	0.001	0.001	0.000	0.000	0.000
143	A	202	HOH	0	0.018	0.005	28.671	-0.002	-0.002	0.000	0.000	0.000
144	A	203	HOH	0	0.005	0.001	25.650	-0.001	-0.001	0.000	0.000	0.000
145	A	204	HOH	0	-0.008	-0.008	29.996	-0.001	-0.001	0.000	0.000	0.000
146	A	205	HOH	0	0.007	-0.012	26.087	0.001	0.001	0.000	0.000	0.000
147	A	206	HOH	0	-0.018	-0.026	32.910	0.001	0.001	0.000	0.000	0.000
148	A	207	HOH	0	-0.007	-0.001	28.307	0.002	0.002	0.000	0.000	0.000
149	A	208	HOH	0	-0.034	-0.035	25.900	0.001	0.001	0.000	0.000	0.000
150	A	209	HOH	0	0.016	0.029	16.213	-0.006	-0.006	0.000	0.000	0.000
151	A	210	HOH	0	-0.038	-0.026	40.369	0.000	0.000	0.000	0.000	0.000
152	A	211	HOH	0	-0.020	-0.020	25.759	0.002	0.002	0.000	0.000	0.000
153	A	212	HOH	0	-0.040	-0.020	28.280	-0.002	-0.002	0.000	0.000	0.000
154	A	213	HOH	0	-0.026	-0.027	21.197	0.002	0.002	0.000	0.000	0.000
155	A	214	HOH	0	0.034	0.023	32.183	-0.002	-0.002	0.000	0.000	0.000
156	A	215	HOH	0	0.014	0.012	28.141	-0.002	-0.002	0.000	0.000	0.000
157	A	216	HOH	0	-0.027	-0.024	25.244	-0.001	-0.001	0.000	0.000	0.000
158	A	217	HOH	0	-0.028	-0.024	26.403	-0.004	-0.004	0.000	0.000	0.000
159	A	218	HOH	0	0.013	0.015	39.467	0.000	0.000	0.000	0.000	0.000
160	A	219	HOH	0	-0.018	-0.005	34.182	0.000	0.000	0.000	0.000	0.000
161	A	220	HOH	0	-0.038	-0.023	9.465	-0.045	-0.045	0.000	0.000	0.000
162	A	221	HOH	0	-0.006	-0.016	28.173	-0.001	-0.001	0.000	0.000	0.000
163	A	222	HOH	0	-0.017	-0.012	39.644	0.000	0.000	0.000	0.000	0.000
164	A	223	HOH	0	-0.053	-0.038	38.659	0.000	0.000	0.000	0.000	0.000
165	A	224	HOH	0	-0.005	-0.013	38.505	0.001	0.001	0.000	0.000	0.000
166	A	225	HOH	0	-0.018	-0.015	28.062	-0.001	-0.001	0.000	0.000	0.000
167	A	226	HOH	0	-0.018	-0.022	27.477	0.000	0.000	0.000	0.000	0.000
168	A	227	HOH	0	-0.033	-0.029	30.876	0.000	0.000	0.000	0.000	0.000
169	A	228	HOH	0	-0.009	-0.012	34.586	0.000	0.000	0.000	0.000	0.000
170	A	230	HOH	0	0.021	0.018	40.384	-0.001	-0.001	0.000	0.000	0.000
171	A	231	HOH	0	-0.042	-0.038	36.209	0.001	0.001	0.000	0.000	0.000
172	A	232	HOH	0	-0.034	-0.022	24.698	-0.004	-0.004	0.000	0.000	0.000
173	A	233	HOH	0	-0.057	-0.039	39.353	0.001	0.001	0.000	0.000	0.000
174	A	234	HOH	0	-0.029	-0.021	41.764	0.001	0.001	0.000	0.000	0.000
175	A	235	HOH	0	-0.044	-0.030	23.631	-0.001	-0.001	0.000	0.000	0.000
176	A	237	HOH	0	-0.030	-0.018	28.713	-0.002	-0.002	0.000	0.000	0.000
177	A	238	HOH	0	-0.009	-0.014	21.144	0.000	0.000	0.000	0.000	0.000
178	A	239	HOH	0	-0.011	-0.006	25.231	0.000	0.000	0.000	0.000	0.000
179	A	240	HOH	0	-0.038	-0.021	39.395	0.001	0.001	0.000	0.000	0.000
180	A	241	HOH	0	-0.062	-0.041	28.378	0.001	0.001	0.000	0.000	0.000
181	A	242	HOH	0	-0.019	-0.019	20.970	-0.002	-0.002	0.000	0.000	0.000
182	A	243	HOH	0	-0.040	-0.027	42.754	0.000	0.000	0.000	0.000	0.000
183	A	245	HOH	0	-0.038	-0.034	37.541	-0.001	-0.001	0.000	0.000	0.000
184	A	246	HOH	0	0.016	0.014	6.531	0.025	0.025	0.000	0.000	0.000
185	A	249	HOH	0	-0.038	-0.024	27.229	0.001	0.001	0.000	0.000	0.000
186	A	250	HOH	0	0.004	0.003	21.617	-0.008	-0.008	0.000	0.000	0.000
187	A	251	HOH	0	-0.003	0.004	36.914	0.000	0.000	0.000	0.000	0.000
188	A	252	HOH	0	-0.016	-0.003	30.034	-0.001	-0.001	0.000	0.000	0.000
189	A	253	HOH	0	-0.025	-0.017	29.925	0.001	0.001	0.000	0.000	0.000
190	A	254	HOH	0	0.017	0.009	10.967	-0.038	-0.038	0.000	0.000	0.000
191	A	256	HOH	0	0.021	0.016	25.738	0.003	0.003	0.000	0.000	0.000
192	A	258	HOH	0	-0.029	-0.033	31.710	0.000	0.000	0.000	0.000	0.000
193	A	259	HOH	0	-0.029	-0.024	21.405	0.003	0.003	0.000	0.000	0.000
194	A	260	HOH	0	-0.037	-0.035	29.463	0.000	0.000	0.000	0.000	0.000
195	A	261	HOH	0	-0.007	-0.008	36.898	0.001	0.001	0.000	0.000	0.000
196	A	262	HOH	0	-0.002	0.000	40.771	0.001	0.001	0.000	0.000	0.000
197	A	263	HOH	0	-0.027	-0.019	34.316	-0.001	-0.001	0.000	0.000	0.000
198	A	264	HOH	0	-0.013	-0.008	31.218	-0.001	-0.001	0.000	0.000	0.000
199	A	266	HOH	0	-0.051	-0.028	23.795	0.000	0.000	0.000	0.000	0.000
200	A	271	HOH	0	-0.013	-0.013	27.697	0.003	0.003	0.000	0.000	0.000
201	A	272	HOH	0	-0.027	-0.018	19.718	0.000	0.000	0.000	0.000	0.000
202	A	273	HOH	0	-0.033	-0.024	30.851	-0.002	-0.002	0.000	0.000	0.000
203	A	275	HOH	0	-0.057	-0.034	26.918	0.000	0.000	0.000	0.000	0.000
204	A	277	HOH	0	0.045	0.026	36.931	0.000	0.000	0.000	0.000	0.000
205	A	280	HOH	0	-0.063	-0.040	33.076	0.000	0.000	0.000	0.000	0.000
206	A	281	HOH	0	0.005	-0.006	18.448	-0.006	-0.006	0.000	0.000	0.000
207	A	282	HOH	0	0.029	0.021	40.578	-0.001	-0.001	0.000	0.000	0.000
208	A	284	HOH	0	-0.061	-0.043	38.851	0.000	0.000	0.000	0.000	0.000
209	A	285	HOH	0	-0.051	-0.026	38.085	0.000	0.000	0.000	0.000	0.000
210	A	286	HOH	0	-0.025	-0.015	24.147	-0.001	-0.001	0.000	0.000	0.000
211	A	288	HOH	0	-0.044	-0.026	33.446	0.000	0.000	0.000	0.000	0.000
212	A	289	HOH	0	-0.036	-0.021	40.035	0.001	0.001	0.000	0.000	0.000
213	A	291	HOH	0	-0.015	-0.014	31.647	-0.001	-0.001	0.000	0.000	0.000
214	A	292	HOH	0	0.027	0.024	25.824	-0.002	-0.002	0.000	0.000	0.000
215	A	293	HOH	0	-0.026	-0.020	36.889	0.000	0.000	0.000	0.000	0.000
216	A	294	HOH	0	-0.031	-0.018	33.735	-0.001	-0.001	0.000	0.000	0.000
217	A	295	HOH	0	-0.029	-0.016	31.917	0.000	0.000	0.000	0.000	0.000
218	A	296	HOH	0	-0.037	-0.020	37.891	0.001	0.001	0.000	0.000	0.000
219	A	298	HOH	0	0.044	0.013	19.459	-0.002	-0.002	0.000	0.000	0.000
220	A	300	HOH	0	-0.021	-0.013	36.901	0.000	0.000	0.000	0.000	0.000
221	A	301	HOH	0	-0.032	-0.018	36.099	0.001	0.001	0.000	0.000	0.000
222	A	302	HOH	0	-0.042	-0.027	32.964	0.001	0.001	0.000	0.000	0.000
223	A	303	HOH	0	-0.039	-0.021	39.573	0.000	0.000	0.000	0.000	0.000
224	A	322	HOH	0	-0.031	-0.016	27.225	-0.003	-0.003	0.000	0.000	0.000
225	A	327	HOH	0	0.029	0.015	29.378	-0.001	-0.001	0.000	0.000	0.000
226	A	335	HOH	0	0.024	0.018	23.022	0.003	0.003	0.000	0.000	0.000
227	A	337	HOH	0	-0.046	-0.021	37.610	-0.001	-0.001	0.000	0.000	0.000
228	A	339	HOH	0	-0.021	-0.012	29.617	-0.001	-0.001	0.000	0.000	0.000
229	A	340	HOH	0	-0.014	-0.007	41.272	0.000	0.000	0.000	0.000	0.000
230	A	343	HOH	0	-0.045	-0.024	43.152	0.001	0.001	0.000	0.000	0.000
231	A	344	HOH	0	-0.017	-0.010	19.599	-0.007	-0.007	0.000	0.000	0.000
232	A	347	HOH	0	0.022	0.009	36.437	0.000	0.000	0.000	0.000	0.000
233	A	356	HOH	0	-0.020	-0.011	29.991	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)