FMO DATABASE

FMODB ID: XNNRQ

Calculation Name: 3D7J-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D7J

Chain ID: A

ChEMBL ID:

UniProt ID: O86696

Base Structure: X-ray

Registration Date: 2018-07-26

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	239
LigandCharge	NA+=1,CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1374721.034552
FMO2-HF: Nuclear repulsion	1314948.318049
FMO2-HF: Total energy	-59772.716504
FMO2-MP2: Total energy	-59943.270715

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.
-0.375	0.536	-0.003	-0.429	-0.479	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 : -0.013 / q_NPA : -0.017

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	0	HIS	0	-0.036	0.020	3.844	0.844	1.565	-0.010	-0.331	-0.380
4	A	1	MET	0	0.025	0.026	7.157	0.072	0.072	0.000	0.000	0.000
5	A	2	PHE	0	0.007	0.034	10.836	0.111	0.111	0.000	0.000	0.000
6	A	3	SER	0	0.010	-0.006	14.236	0.002	0.002	0.000	0.000	0.000
7	A	4	ILE	0	-0.001	0.018	17.272	0.019	0.019	0.000	0.000	0.000
8	A	5	THR	0	0.024	0.007	20.937	-0.009	-0.009	0.000	0.000	0.000
9	A	6	VAL	0	-0.014	0.011	23.359	0.009	0.009	0.000	0.000	0.000
10	A	7	ARG	1	0.839	0.881	27.118	0.050	0.050	0.000	0.000	0.000
11	A	8	ASP	-1	-0.736	-0.823	29.763	-0.053	-0.053	0.000	0.000	0.000
12	A	9	HIS	0	-0.054	-0.036	32.933	0.001	0.001	0.000	0.000	0.000
13	A	10	ILE	0	0.009	0.021	35.345	0.000	0.000	0.000	0.000	0.000
14	A	11	MET	0	-0.022	-0.009	37.890	0.002	0.002	0.000	0.000	0.000
15	A	12	ILE	0	-0.013	0.007	39.068	0.000	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.005	-0.014	42.094	0.002	0.002	0.000	0.000	0.000
17	A	14	HIS	1	0.839	0.896	38.241	0.032	0.032	0.000	0.000	0.000
18	A	15	SER	0	-0.016	-0.021	43.886	0.002	0.002	0.000	0.000	0.000
19	A	16	PHE	0	0.047	0.056	38.395	-0.001	-0.001	0.000	0.000	0.000
20	A	17	ARG	1	0.864	0.907	41.861	0.031	0.031	0.000	0.000	0.000
21	A	18	GLY	0	0.043	-0.002	42.965	-0.001	-0.001	0.000	0.000	0.000
22	A	19	ASP	-1	-0.877	-0.937	44.621	-0.012	-0.012	0.000	0.000	0.000
23	A	20	VAL	0	0.015	0.015	39.597	0.001	0.001	0.000	0.000	0.000
24	A	21	PHE	0	-0.002	0.006	37.916	0.001	0.001	0.000	0.000	0.000
25	A	22	GLY	0	0.030	0.028	42.518	0.000	0.000	0.000	0.000	0.000
26	A	23	PRO	0	-0.027	-0.028	44.747	-0.001	-0.001	0.000	0.000	0.000
27	A	24	ALA	0	0.034	0.026	42.313	-0.001	-0.001	0.000	0.000	0.000
28	A	25	GLN	0	0.103	0.072	44.285	-0.002	-0.002	0.000	0.000	0.000
29	A	26	ARG	1	0.969	0.949	46.472	0.013	0.013	0.000	0.000	0.000
30	A	27	LEU	0	-0.006	0.022	46.785	-0.001	-0.001	0.000	0.000	0.000
31	A	28	HIS	0	-0.052	-0.031	42.480	0.001	0.001	0.000	0.000	0.000
32	A	29	GLY	0	0.046	0.015	43.045	-0.001	-0.001	0.000	0.000	0.000
33	A	30	ALA	0	-0.036	-0.006	38.470	0.002	0.002	0.000	0.000	0.000
34	A	31	THR	0	0.005	0.018	37.151	-0.001	-0.001	0.000	0.000	0.000
35	A	32	PHE	0	-0.011	-0.008	33.612	0.001	0.001	0.000	0.000	0.000
36	A	33	LEU	0	-0.007	-0.003	31.518	-0.002	-0.002	0.000	0.000	0.000
37	A	34	VAL	0	0.003	-0.010	29.921	-0.001	-0.001	0.000	0.000	0.000
38	A	35	ASP	-1	-0.720	-0.818	25.466	-0.064	-0.064	0.000	0.000	0.000
39	A	36	ALA	0	0.016	0.000	25.175	-0.004	-0.004	0.000	0.000	0.000
40	A	37	THR	0	-0.017	-0.023	18.856	0.004	0.004	0.000	0.000	0.000
41	A	38	PHE	0	0.024	0.005	20.554	-0.006	-0.006	0.000	0.000	0.000
42	A	39	ARG	1	0.885	0.917	14.180	0.277	0.277	0.000	0.000	0.000
43	A	40	ARG	1	0.847	0.919	15.360	0.281	0.281	0.000	0.000	0.000
44	A	41	GLU	-1	-0.881	-0.949	9.778	-0.990	-0.990	0.000	0.000	0.000
45	A	42	GLN	0	-0.056	-0.028	11.458	-0.165	-0.165	0.000	0.000	0.000
46	A	43	LEU	0	-0.051	-0.019	14.532	0.027	0.027	0.000	0.000	0.000
47	A	44	ASP	-1	-0.743	-0.865	17.661	-0.174	-0.174	0.000	0.000	0.000
48	A	45	GLU	-1	-0.927	-0.974	20.913	-0.128	-0.128	0.000	0.000	0.000
49	A	46	ASP	-1	-0.819	-0.876	23.541	-0.103	-0.103	0.000	0.000	0.000
50	A	47	ASN	0	-0.007	0.010	20.110	-0.013	-0.013	0.000	0.000	0.000
51	A	48	ILE	0	-0.058	-0.016	21.156	0.003	0.003	0.000	0.000	0.000
52	A	49	VAL	0	-0.038	-0.020	17.705	-0.022	-0.022	0.000	0.000	0.000
53	A	50	VAL	0	-0.007	-0.021	20.268	-0.008	-0.008	0.000	0.000	0.000
54	A	51	ASP	-1	-0.672	-0.812	23.839	-0.089	-0.089	0.000	0.000	0.000
55	A	52	ILE	0	0.025	0.006	25.647	0.002	0.002	0.000	0.000	0.000
56	A	53	GLY	0	0.021	0.031	28.166	0.005	0.005	0.000	0.000	0.000
57	A	54	LEU	0	0.004	0.004	29.661	0.004	0.004	0.000	0.000	0.000
58	A	55	ALA	0	-0.019	-0.011	26.934	0.002	0.002	0.000	0.000	0.000
59	A	56	THR	0	-0.034	-0.025	28.842	0.005	0.005	0.000	0.000	0.000
60	A	57	GLN	0	0.038	0.059	31.457	0.006	0.006	0.000	0.000	0.000
61	A	58	GLU	-1	-0.764	-0.890	30.756	-0.080	-0.080	0.000	0.000	0.000
62	A	59	LEU	0	-0.025	-0.011	28.998	0.001	0.001	0.000	0.000	0.000
63	A	60	GLY	0	0.065	0.037	31.725	0.004	0.004	0.000	0.000	0.000
64	A	61	ALA	0	-0.027	-0.007	35.262	0.005	0.005	0.000	0.000	0.000
65	A	62	VAL	0	-0.022	0.004	31.849	0.004	0.004	0.000	0.000	0.000
66	A	63	VAL	0	0.039	0.024	33.237	0.004	0.004	0.000	0.000	0.000
67	A	64	GLY	0	0.061	0.039	35.924	0.004	0.004	0.000	0.000	0.000
68	A	65	ALA	0	-0.092	-0.038	38.665	0.004	0.004	0.000	0.000	0.000
69	A	66	LEU	0	-0.015	-0.019	35.533	0.002	0.002	0.000	0.000	0.000
70	A	67	ASN	0	0.016	0.005	39.798	0.004	0.004	0.000	0.000	0.000
71	A	68	TYR	0	-0.047	-0.054	41.038	0.000	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.870	0.956	42.621	0.043	0.043	0.000	0.000	0.000
73	A	70	ASN	0	-0.014	-0.009	44.053	-0.001	-0.001	0.000	0.000	0.000
74	A	71	LEU	0	0.051	0.004	39.145	0.000	0.000	0.000	0.000	0.000
75	A	72	ASP	-1	-0.735	-0.826	43.343	-0.029	-0.029	0.000	0.000	0.000
76	A	73	ASN	0	-0.068	-0.028	45.808	0.001	0.001	0.000	0.000	0.000
77	A	74	GLU	-1	-0.811	-0.862	43.091	-0.040	-0.040	0.000	0.000	0.000
78	A	75	PRO	0	0.024	0.006	44.235	0.000	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.820	-0.900	39.748	-0.051	-0.051	0.000	0.000	0.000
80	A	77	PHE	0	-0.016	-0.010	36.980	-0.002	-0.002	0.000	0.000	0.000
81	A	78	ALA	0	0.032	0.036	41.304	0.002	0.002	0.000	0.000	0.000
82	A	79	GLY	0	-0.014	-0.008	43.348	-0.001	-0.001	0.000	0.000	0.000
83	A	80	VAL	0	0.015	0.014	37.648	0.001	0.001	0.000	0.000	0.000
84	A	81	ASN	0	0.030	0.018	38.591	0.002	0.002	0.000	0.000	0.000
85	A	82	THR	0	0.007	0.016	37.207	-0.002	-0.002	0.000	0.000	0.000
86	A	83	SER	0	0.018	-0.002	33.821	0.000	0.000	0.000	0.000	0.000
87	A	84	THR	0	0.029	-0.013	31.180	-0.003	-0.003	0.000	0.000	0.000
88	A	85	GLU	-1	-0.793	-0.888	29.158	-0.045	-0.045	0.000	0.000	0.000
89	A	86	PHE	0	-0.010	0.006	29.711	-0.008	-0.008	0.000	0.000	0.000
90	A	87	LEU	0	0.033	-0.003	31.858	-0.005	-0.005	0.000	0.000	0.000
91	A	88	ALA	0	0.019	0.018	27.366	-0.004	-0.004	0.000	0.000	0.000
92	A	89	LYS	1	0.866	0.939	27.753	0.084	0.084	0.000	0.000	0.000
93	A	90	VAL	0	-0.029	0.004	28.766	-0.005	-0.005	0.000	0.000	0.000
94	A	91	ILE	0	0.000	-0.011	29.373	-0.003	-0.003	0.000	0.000	0.000
95	A	92	ALA	0	0.020	0.003	25.430	-0.005	-0.005	0.000	0.000	0.000
96	A	93	ASP	-1	-0.729	-0.837	27.229	-0.113	-0.113	0.000	0.000	0.000
97	A	94	ARG	1	0.805	0.895	28.978	0.061	0.061	0.000	0.000	0.000
98	A	95	LEU	0	0.046	0.016	27.077	0.000	0.000	0.000	0.000	0.000
99	A	96	ALA	0	0.000	0.008	25.878	-0.006	-0.006	0.000	0.000	0.000
100	A	97	GLU	-1	-0.891	-0.907	27.089	-0.112	-0.112	0.000	0.000	0.000
101	A	98	ARG	1	0.856	0.915	30.400	0.080	0.080	0.000	0.000	0.000
102	A	99	VAL	0	0.020	0.025	24.160	0.001	0.001	0.000	0.000	0.000
103	A	100	HIS	0	-0.017	0.010	24.426	-0.004	-0.004	0.000	0.000	0.000
104	A	101	LYS	1	0.863	0.940	28.460	0.085	0.085	0.000	0.000	0.000
105	A	102	GLY	0	0.018	0.014	29.661	0.006	0.006	0.000	0.000	0.000
106	A	103	ALA	0	-0.029	-0.002	30.666	0.002	0.002	0.000	0.000	0.000
107	A	104	LEU	0	-0.010	-0.003	26.309	0.004	0.004	0.000	0.000	0.000
108	A	105	GLY	0	0.084	0.054	27.569	-0.007	-0.007	0.000	0.000	0.000
109	A	106	GLU	-1	-0.915	-0.973	27.417	-0.126	-0.126	0.000	0.000	0.000
110	A	107	GLY	0	0.069	0.037	24.087	-0.013	-0.013	0.000	0.000	0.000
111	A	108	ALA	0	-0.003	0.000	22.582	-0.025	-0.025	0.000	0.000	0.000
112	A	109	ARG	1	0.969	0.988	23.009	0.135	0.135	0.000	0.000	0.000
113	A	110	GLY	0	0.057	-0.017	20.125	-0.011	-0.011	0.000	0.000	0.000
114	A	111	LEU	0	-0.071	-0.003	18.145	-0.043	-0.043	0.000	0.000	0.000
115	A	112	ALA	0	0.063	0.023	14.834	0.006	0.006	0.000	0.000	0.000
116	A	113	GLY	0	0.022	0.005	16.760	0.005	0.005	0.000	0.000	0.000
117	A	114	LEU	0	-0.022	0.001	18.525	0.002	0.002	0.000	0.000	0.000
118	A	115	THR	0	0.027	0.012	19.261	-0.012	-0.012	0.000	0.000	0.000
119	A	116	VAL	0	-0.032	0.013	21.711	0.003	0.003	0.000	0.000	0.000
120	A	117	THR	0	0.019	-0.007	23.605	0.003	0.003	0.000	0.000	0.000
121	A	118	LEU	0	-0.043	-0.013	26.168	0.001	0.001	0.000	0.000	0.000
122	A	119	HIS	0	-0.007	-0.015	27.003	0.008	0.008	0.000	0.000	0.000
123	A	120	GLU	-1	-0.817	-0.888	31.345	-0.030	-0.030	0.000	0.000	0.000
124	A	121	SER	0	-0.028	-0.029	33.956	0.003	0.003	0.000	0.000	0.000
125	A	122	HIS	0	-0.005	-0.005	33.548	-0.004	-0.004	0.000	0.000	0.000
126	A	123	VAL	0	-0.008	-0.009	32.886	0.002	0.002	0.000	0.000	0.000
127	A	124	ALA	0	0.026	0.030	31.500	0.002	0.002	0.000	0.000	0.000
128	A	125	TRP	0	-0.015	-0.003	24.986	0.000	0.000	0.000	0.000	0.000
129	A	126	ALA	0	0.010	0.018	27.444	0.002	0.002	0.000	0.000	0.000
130	A	127	SER	0	-0.002	-0.003	22.270	-0.003	-0.003	0.000	0.000	0.000
131	A	128	TYR	0	0.026	-0.005	24.000	0.003	0.003	0.000	0.000	0.000
132	A	129	GLU	-1	-0.838	-0.860	16.176	-0.229	-0.229	0.000	0.000	0.000
133	A	130	ARG	1	0.819	0.908	20.556	0.157	0.157	0.000	0.000	0.000
134	A	131	ALA	0	0.033	0.014	18.024	-0.016	-0.016	0.000	0.000	0.000
135	A	132	LEU	-1	-0.751	-0.847	19.218	-0.212	-0.212	0.000	0.000	0.000
136	A	133	NA+	1	0.513	0.868	21.154	0.250	0.250	0.000	0.000	0.000
137	A	134	NA+	1	0.489	0.853	49.565	0.020	0.020	0.000	0.000	0.000
138	A	135	CL-	-1	-0.831	-0.832	39.284	-0.037	-0.037	0.000	0.000	0.000
139	B	133	CL-	-1	-0.935	-0.938	24.404	-0.113	-0.113	0.000	0.000	0.000
140	A	137	HOH	0	-0.014	-0.010	27.712	0.003	0.003	0.000	0.000	0.000
141	A	138	HOH	0	0.003	0.000	18.809	0.007	0.007	0.000	0.000	0.000
142	A	139	HOH	0	-0.009	-0.009	33.020	0.002	0.002	0.000	0.000	0.000
143	A	140	HOH	0	-0.024	-0.019	22.567	0.003	0.003	0.000	0.000	0.000
144	A	141	HOH	0	0.006	0.024	36.407	0.000	0.000	0.000	0.000	0.000
145	A	142	HOH	0	0.005	0.004	36.099	0.000	0.000	0.000	0.000	0.000
146	A	143	HOH	0	0.001	-0.009	36.563	-0.001	-0.001	0.000	0.000	0.000
147	A	144	HOH	0	-0.044	-0.025	34.938	0.001	0.001	0.000	0.000	0.000
148	A	145	HOH	0	-0.043	-0.034	50.408	0.000	0.000	0.000	0.000	0.000
149	A	146	HOH	0	-0.054	-0.042	33.035	-0.001	-0.001	0.000	0.000	0.000
150	A	147	HOH	0	0.024	0.019	40.059	-0.001	-0.001	0.000	0.000	0.000
151	A	148	HOH	0	0.001	0.000	42.945	0.000	0.000	0.000	0.000	0.000
152	A	149	HOH	0	-0.028	-0.020	33.941	0.001	0.001	0.000	0.000	0.000
153	A	151	HOH	0	-0.033	-0.027	39.029	0.001	0.001	0.000	0.000	0.000
154	A	152	HOH	0	-0.039	-0.028	32.572	0.001	0.001	0.000	0.000	0.000
155	A	153	HOH	0	-0.026	-0.030	25.471	0.002	0.002	0.000	0.000	0.000
156	A	155	HOH	0	0.031	0.029	39.419	-0.001	-0.001	0.000	0.000	0.000
157	A	156	HOH	0	0.014	-0.005	36.019	0.000	0.000	0.000	0.000	0.000
158	A	158	HOH	0	-0.058	-0.058	46.502	0.001	0.001	0.000	0.000	0.000
159	A	162	HOH	0	-0.059	-0.036	32.739	0.002	0.002	0.000	0.000	0.000
160	A	164	HOH	0	-0.039	-0.031	36.487	0.001	0.001	0.000	0.000	0.000
161	A	167	HOH	0	-0.023	-0.016	38.410	-0.001	-0.001	0.000	0.000	0.000
162	A	168	HOH	0	-0.037	-0.023	38.020	0.002	0.002	0.000	0.000	0.000
163	A	169	HOH	0	-0.026	-0.019	36.020	0.002	0.002	0.000	0.000	0.000
164	A	171	HOH	0	-0.049	-0.023	40.030	-0.001	-0.001	0.000	0.000	0.000
165	A	172	HOH	0	-0.053	-0.036	36.574	0.001	0.001	0.000	0.000	0.000
166	A	173	HOH	0	-0.037	-0.025	29.548	0.000	0.000	0.000	0.000	0.000
167	A	174	HOH	0	0.007	0.004	34.373	0.001	0.001	0.000	0.000	0.000
168	A	176	HOH	0	-0.046	-0.031	32.739	0.002	0.002	0.000	0.000	0.000
169	A	177	HOH	0	-0.029	-0.017	34.468	0.000	0.000	0.000	0.000	0.000
170	A	178	HOH	0	-0.039	-0.036	39.098	0.001	0.001	0.000	0.000	0.000
171	A	179	HOH	0	-0.021	-0.041	18.207	0.008	0.008	0.000	0.000	0.000
172	A	180	HOH	0	-0.027	-0.015	32.287	0.000	0.000	0.000	0.000	0.000
173	A	181	HOH	0	0.016	0.011	45.519	0.000	0.000	0.000	0.000	0.000
174	A	182	HOH	0	-0.012	-0.013	42.491	0.000	0.000	0.000	0.000	0.000
175	A	183	HOH	0	0.054	-0.013	46.961	0.001	0.001	0.000	0.000	0.000
176	A	184	HOH	0	-0.005	-0.012	47.516	0.000	0.000	0.000	0.000	0.000
177	A	185	HOH	0	0.044	-0.012	48.208	0.001	0.001	0.000	0.000	0.000
178	A	186	HOH	0	0.037	0.020	46.975	-0.001	-0.001	0.000	0.000	0.000
179	A	189	HOH	0	0.000	-0.003	14.981	-0.025	-0.025	0.000	0.000	0.000
180	A	190	HOH	0	0.014	0.017	17.060	-0.016	-0.016	0.000	0.000	0.000
181	A	191	HOH	0	-0.038	-0.031	20.308	-0.004	-0.004	0.000	0.000	0.000
182	A	194	HOH	0	-0.011	-0.012	24.948	-0.002	-0.002	0.000	0.000	0.000
183	A	195	HOH	0	-0.077	-0.065	25.280	0.002	0.002	0.000	0.000	0.000
184	A	196	HOH	0	0.010	0.009	27.069	-0.001	-0.001	0.000	0.000	0.000
185	A	197	HOH	0	-0.009	-0.011	23.210	-0.001	-0.001	0.000	0.000	0.000
186	A	198	HOH	0	0.007	-0.003	42.481	-0.001	-0.001	0.000	0.000	0.000
187	A	199	HOH	0	-0.019	-0.014	42.304	0.001	0.001	0.000	0.000	0.000
188	A	200	HOH	0	-0.020	-0.020	44.354	0.000	0.000	0.000	0.000	0.000
189	A	201	HOH	0	-0.030	-0.027	41.776	-0.001	-0.001	0.000	0.000	0.000
190	A	202	HOH	0	-0.020	-0.009	31.829	-0.002	-0.002	0.000	0.000	0.000
191	A	203	HOH	0	-0.025	-0.025	31.187	0.002	0.002	0.000	0.000	0.000
192	A	204	HOH	0	-0.025	-0.011	26.369	0.000	0.000	0.000	0.000	0.000
193	A	205	HOH	0	-0.015	-0.009	24.309	0.004	0.004	0.000	0.000	0.000
194	A	206	HOH	0	0.040	-0.015	22.444	0.002	0.002	0.000	0.000	0.000
195	A	207	HOH	0	0.043	0.021	21.108	0.006	0.006	0.000	0.000	0.000
196	A	210	HOH	0	-0.051	-0.037	31.904	0.003	0.003	0.000	0.000	0.000
197	A	211	HOH	0	-0.057	-0.054	17.345	-0.014	-0.014	0.000	0.000	0.000
198	A	213	HOH	0	-0.036	-0.042	23.263	0.004	0.004	0.000	0.000	0.000
199	A	214	HOH	0	0.034	0.020	13.869	0.021	0.021	0.000	0.000	0.000
200	A	217	HOH	0	-0.015	-0.040	38.056	-0.001	-0.001	0.000	0.000	0.000
201	A	219	HOH	0	-0.045	-0.032	31.138	-0.001	-0.001	0.000	0.000	0.000
202	A	228	HOH	0	-0.035	-0.026	37.813	0.001	0.001	0.000	0.000	0.000
203	A	233	HOH	0	0.038	0.059	45.937	-0.001	-0.001	0.000	0.000	0.000
204	A	235	HOH	0	-0.058	-0.047	13.752	-0.026	-0.026	0.000	0.000	0.000
205	A	236	HOH	0	-0.008	-0.015	38.207	-0.001	-0.001	0.000	0.000	0.000
206	A	237	HOH	0	-0.001	0.000	26.477	0.002	0.002	0.000	0.000	0.000
207	A	241	HOH	0	-0.048	-0.031	44.562	0.000	0.000	0.000	0.000	0.000
208	A	248	HOH	0	0.012	0.004	14.973	-0.009	-0.009	0.000	0.000	0.000
209	A	252	HOH	0	-0.026	-0.028	40.281	0.001	0.001	0.000	0.000	0.000
210	A	253	HOH	0	-0.063	-0.072	31.287	0.001	0.001	0.000	0.000	0.000
211	A	254	HOH	0	-0.041	-0.048	3.835	0.063	0.253	0.007	-0.098	-0.099
212	A	255	HOH	0	-0.023	-0.015	25.882	-0.002	-0.002	0.000	0.000	0.000
213	A	256	HOH	0	-0.044	-0.029	49.066	0.000	0.000	0.000	0.000	0.000
214	A	257	HOH	0	0.027	0.014	50.132	0.000	0.000	0.000	0.000	0.000
215	A	258	HOH	0	0.007	-0.002	43.966	0.000	0.000	0.000	0.000	0.000
216	A	259	HOH	0	-0.032	-0.030	49.151	0.000	0.000	0.000	0.000	0.000
217	A	260	HOH	0	0.035	-0.011	18.415	0.010	0.010	0.000	0.000	0.000
218	A	261	HOH	0	0.028	0.016	50.419	0.000	0.000	0.000	0.000	0.000
219	A	262	HOH	0	0.029	0.019	35.923	0.000	0.000	0.000	0.000	0.000
220	A	263	HOH	0	-0.031	-0.024	37.261	0.001	0.001	0.000	0.000	0.000
221	A	264	HOH	0	-0.036	-0.025	41.890	-0.001	-0.001	0.000	0.000	0.000
222	A	265	HOH	0	-0.043	-0.032	18.260	-0.005	-0.005	0.000	0.000	0.000
223	A	266	HOH	0	-0.040	-0.028	39.949	-0.001	-0.001	0.000	0.000	0.000
224	A	267	HOH	0	-0.022	-0.017	41.424	-0.001	-0.001	0.000	0.000	0.000
225	A	268	HOH	0	-0.016	-0.013	36.257	0.000	0.000	0.000	0.000	0.000
226	A	270	HOH	0	-0.012	-0.008	50.100	0.000	0.000	0.000	0.000	0.000
227	A	272	HOH	0	-0.015	-0.011	48.587	0.000	0.000	0.000	0.000	0.000
228	A	275	HOH	0	-0.017	-0.011	40.439	0.000	0.000	0.000	0.000	0.000
229	A	276	HOH	0	0.056	0.005	51.058	0.000	0.000	0.000	0.000	0.000
230	B	139	HOH	0	-0.035	-0.030	12.975	0.011	0.011	0.000	0.000	0.000
231	B	147	HOH	0	-0.054	-0.038	27.691	0.003	0.003	0.000	0.000	0.000
232	B	148	HOH	0	0.007	-0.002	24.116	-0.002	-0.002	0.000	0.000	0.000
233	B	161	HOH	0	-0.031	-0.042	26.042	0.002	0.002	0.000	0.000	0.000
234	B	186	HOH	0	0.021	0.013	31.973	-0.001	-0.001	0.000	0.000	0.000
235	D	135	HOH	0	-0.052	-0.041	33.581	0.001	0.001	0.000	0.000	0.000
236	D	144	HOH	0	0.006	0.002	46.005	0.000	0.000	0.000	0.000	0.000
237	D	153	HOH	0	0.026	0.010	48.418	0.000	0.000	0.000	0.000	0.000
238	F	137	HOH	0	-0.056	-0.037	20.692	0.001	0.001	0.000	0.000	0.000
239	F	168	HOH	0	-0.020	-0.016	41.585	-0.001	-0.001	0.000	0.000	0.000

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