FMO DATABASE

FMODB ID: PJ2N9

Calculation Name: 3WZ3-A-Xray34

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3WZ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9R2H2

Base Structure: X-ray

Registration Date: 2018-09-07

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	259
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1584951.916024
FMO2-HF: Nuclear repulsion	1520089.020281
FMO2-HF: Total energy	-64862.895743
FMO2-MP2: Total energy	-65045.219889

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:89:ACE)

Summations of interaction energy for fragment #1(A:89: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.
0.826	1.595	-0.01	-0.336	-0.423	0.001

Interaction energy analysis for fragmet #1(A:89:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	91	TRP	0	-0.045	-0.034	3.821	1.088	1.857	-0.010	-0.336	-0.423	0.001
4	A	92	SER	0	0.036	0.028	7.235	0.451	0.451	0.000	0.000	0.000	0.000
5	A	93	GLN	0	0.072	0.016	8.246	0.078	0.078	0.000	0.000	0.000	0.000
6	A	94	ASN	0	0.052	0.009	11.390	0.078	0.078	0.000	0.000	0.000	0.000
7	A	95	ASP	-1	-0.784	-0.868	7.877	-1.438	-1.438	0.000	0.000	0.000	0.000
8	A	96	ALA	0	0.051	0.026	11.384	0.076	0.076	0.000	0.000	0.000	0.000
9	A	97	MET	0	-0.007	0.034	13.502	0.064	0.064	0.000	0.000	0.000	0.000
10	A	98	ALA	0	0.003	-0.004	14.609	0.047	0.047	0.000	0.000	0.000	0.000
11	A	99	PHE	0	0.001	0.022	14.521	0.040	0.040	0.000	0.000	0.000	0.000
12	A	100	GLY	0	0.057	0.023	16.468	0.039	0.039	0.000	0.000	0.000	0.000
13	A	101	SER	0	0.023	0.040	19.378	0.023	0.023	0.000	0.000	0.000	0.000
14	A	102	GLN	0	0.088	0.084	16.337	0.015	0.015	0.000	0.000	0.000	0.000
15	A	103	ALA	0	0.064	0.037	20.663	0.021	0.021	0.000	0.000	0.000	0.000
16	A	104	LEU	0	0.011	0.004	22.417	0.021	0.021	0.000	0.000	0.000	0.000
17	A	105	ALA	0	-0.066	-0.019	24.446	0.015	0.015	0.000	0.000	0.000	0.000
18	A	106	THR	0	0.034	0.013	23.932	0.012	0.012	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.003	0.013	26.442	0.012	0.012	0.000	0.000	0.000	0.000
20	A	108	PHE	0	0.004	-0.002	28.230	0.012	0.012	0.000	0.000	0.000	0.000
21	A	109	ASN	0	-0.034	-0.004	29.281	0.013	0.013	0.000	0.000	0.000	0.000
22	A	110	LEU	0	-0.013	0.010	31.683	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	111	ASP	-1	-0.750	-0.885	34.232	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	112	PHE	0	-0.014	-0.030	36.970	0.002	0.002	0.000	0.000	0.000	0.000
25	A	113	VAL	0	-0.002	0.023	39.831	0.003	0.003	0.000	0.000	0.000	0.000
26	A	114	HIS	0	0.054	0.031	35.364	0.001	0.001	0.000	0.000	0.000	0.000
27	A	115	TYR	0	0.046	0.007	34.824	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	116	ARG	1	0.868	0.929	34.079	0.050	0.050	0.000	0.000	0.000	0.000
29	A	117	SER	0	0.029	0.002	33.261	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	118	GLN	0	0.059	0.056	30.416	0.000	0.000	0.000	0.000	0.000	0.000
31	A	119	ILE	0	0.016	0.028	29.232	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	120	SER	0	-0.018	-0.015	29.046	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	121	SER	0	-0.028	-0.010	27.124	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	122	LEU	0	0.037	0.026	23.750	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	123	SER	0	-0.001	-0.004	24.006	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	124	PRO	0	0.089	0.064	20.807	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	125	ARG	1	0.824	0.919	17.677	0.233	0.233	0.000	0.000	0.000	0.000
38	A	126	PHE	0	-0.050	-0.026	20.354	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	127	SER	0	0.019	0.026	21.896	0.000	0.000	0.000	0.000	0.000	0.000
40	A	128	ASP	-1	-0.822	-0.929	23.137	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	129	GLU	-1	-0.808	-0.791	26.305	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.012	0.000	24.681	0.001	0.001	0.000	0.000	0.000	0.000
43	A	131	PHE	0	-0.018	-0.012	25.718	0.000	0.000	0.000	0.000	0.000	0.000
44	A	132	ALA	0	0.014	0.010	27.690	0.002	0.002	0.000	0.000	0.000	0.000
45	A	133	GLY	0	0.012	0.016	29.150	0.004	0.004	0.000	0.000	0.000	0.000
46	A	134	TYR	0	-0.013	-0.030	28.089	0.001	0.001	0.000	0.000	0.000	0.000
47	A	135	VAL	0	0.014	0.005	30.064	0.003	0.003	0.000	0.000	0.000	0.000
48	A	136	ASN	0	-0.029	0.023	33.203	0.007	0.007	0.000	0.000	0.000	0.000
49	A	137	ALA	0	0.026	0.012	32.169	0.003	0.003	0.000	0.000	0.000	0.000
50	A	138	LEU	0	0.007	0.012	32.907	0.003	0.003	0.000	0.000	0.000	0.000
51	A	139	GLN	0	0.070	0.066	35.694	0.002	0.002	0.000	0.000	0.000	0.000
52	A	140	ALA	0	0.016	0.032	37.398	0.003	0.003	0.000	0.000	0.000	0.000
53	A	141	SER	0	0.007	0.043	37.982	0.002	0.002	0.000	0.000	0.000	0.000
54	A	142	ASN	0	0.017	0.037	39.837	0.000	0.000	0.000	0.000	0.000	0.000
55	A	143	ILE	0	0.029	0.020	36.437	0.001	0.001	0.000	0.000	0.000	0.000
56	A	144	LEU	0	0.020	0.010	36.170	0.001	0.001	0.000	0.000	0.000	0.000
57	A	145	GLU	-1	-0.864	-0.920	39.906	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	146	THR	0	-0.002	-0.002	42.608	0.003	0.003	0.000	0.000	0.000	0.000
59	A	147	ILE	0	0.012	0.023	37.586	0.001	0.001	0.000	0.000	0.000	0.000
60	A	148	LYS	1	0.908	0.969	42.049	0.042	0.042	0.000	0.000	0.000	0.000
61	A	149	LYS	1	0.909	0.948	44.084	0.038	0.038	0.000	0.000	0.000	0.000
62	A	150	GLU	-1	-0.810	-0.891	46.214	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	151	LYS	1	0.827	0.939	44.619	0.041	0.041	0.000	0.000	0.000	0.000
64	A	152	MET	0	-0.024	0.004	42.533	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	153	ASN	0	0.044	0.023	37.945	0.000	0.000	0.000	0.000	0.000	0.000
66	A	154	LEU	0	-0.011	0.002	34.073	0.003	0.003	0.000	0.000	0.000	0.000
67	A	155	THR	0	-0.036	0.010	34.337	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	156	ALA	0	0.052	0.008	31.058	0.004	0.004	0.000	0.000	0.000	0.000
69	A	157	THR	0	0.000	-0.007	29.768	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	158	THR	0	-0.018	-0.006	24.747	0.006	0.006	0.000	0.000	0.000	0.000
71	A	159	GLY	0	0.018	0.011	26.940	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	160	ALA	0	0.013	-0.002	23.966	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	161	GLY	0	0.018	0.010	22.556	0.013	0.013	0.000	0.000	0.000	0.000
74	A	162	VAL	0	-0.001	0.000	21.171	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	163	LEU	0	-0.021	-0.016	16.270	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	164	VAL	0	-0.050	-0.017	19.804	0.014	0.014	0.000	0.000	0.000	0.000
77	A	165	ARG	1	0.918	0.942	20.200	0.070	0.070	0.000	0.000	0.000	0.000
78	A	166	GLN	0	0.052	0.041	13.439	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	167	GLY	0	0.024	0.019	16.488	0.021	0.021	0.000	0.000	0.000	0.000
80	A	168	GLN	0	0.003	0.025	15.912	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	169	MET	0	0.002	0.012	17.649	0.000	0.000	0.000	0.000	0.000	0.000
82	A	170	SER	0	0.041	0.007	20.185	0.011	0.011	0.000	0.000	0.000	0.000
83	A	171	ASP	-1	-0.852	-0.933	19.490	0.009	0.009	0.000	0.000	0.000	0.000
84	A	172	GLY	0	0.017	0.029	17.098	0.013	0.013	0.000	0.000	0.000	0.000
85	A	173	VAL	0	-0.050	0.000	14.969	0.017	0.017	0.000	0.000	0.000	0.000
86	A	174	TRP	0	-0.023	-0.019	12.292	0.024	0.024	0.000	0.000	0.000	0.000
87	A	175	PHE	0	-0.017	-0.013	14.305	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	176	TRP	0	-0.023	-0.023	10.079	0.007	0.007	0.000	0.000	0.000	0.000
89	A	177	THR	0	0.002	0.000	16.796	0.002	0.002	0.000	0.000	0.000	0.000
90	A	178	PHE	0	0.004	0.006	15.172	0.003	0.003	0.000	0.000	0.000	0.000
91	A	179	GLN	0	-0.036	-0.026	21.229	0.012	0.012	0.000	0.000	0.000	0.000
92	A	180	TYR	0	0.001	-0.017	19.086	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	181	PRO	0	0.018	0.029	25.708	0.008	0.008	0.000	0.000	0.000	0.000
94	A	182	VAL	0	-0.010	-0.005	28.113	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	183	ARG	1	0.925	0.985	30.559	0.092	0.092	0.000	0.000	0.000	0.000
96	A	184	MET	0	-0.010	-0.012	32.309	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	185	ARG	1	0.903	0.944	35.333	0.062	0.062	0.000	0.000	0.000	0.000
98	A	186	LEU	0	0.014	0.006	38.368	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	187	VAL	0	-0.003	-0.014	40.119	0.003	0.003	0.000	0.000	0.000	0.000
100	A	188	GLY	0	0.029	0.015	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	189	GLN	0	-0.029	-0.011	45.062	0.001	0.001	0.000	0.000	0.000	0.000
102	A	190	THR	0	0.021	0.009	47.200	0.000	0.000	0.000	0.000	0.000	0.000
103	A	191	THR	0	0.048	0.067	48.394	0.001	0.001	0.000	0.000	0.000	0.000
104	A	192	SER	0	-0.005	0.002	43.805	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	193	LYS	1	0.888	0.955	43.250	0.046	0.046	0.000	0.000	0.000	0.000
106	A	194	PRO	0	0.021	0.014	43.540	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	195	GLU	-1	-0.905	-0.947	37.646	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	196	GLN	0	0.062	0.046	38.079	0.000	0.000	0.000	0.000	0.000	0.000
109	A	197	SER	0	0.020	0.001	35.477	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	198	PHE	0	-0.006	-0.010	32.500	0.005	0.005	0.000	0.000	0.000	0.000
111	A	199	VAL	0	0.014	0.008	28.577	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	200	PHE	0	0.006	-0.008	26.977	0.005	0.005	0.000	0.000	0.000	0.000
113	A	201	GLU	-1	-0.782	-0.866	25.103	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	202	ILE	0	-0.016	-0.002	20.789	0.004	0.004	0.000	0.000	0.000	0.000
115	A	203	THR	0	0.012	-0.009	20.029	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	204	ILE	0	-0.038	-0.012	15.188	0.007	0.007	0.000	0.000	0.000	0.000
117	A	205	GLN	0	0.014	-0.002	16.050	0.019	0.019	0.000	0.000	0.000	0.000
118	A	206	ARG	1	0.867	0.920	7.965	0.182	0.182	0.000	0.000	0.000	0.000
119	A	207	VAL	0	-0.018	0.005	12.767	0.044	0.044	0.000	0.000	0.000	0.000
120	A	208	ASP	-1	-0.774	-0.879	12.238	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	209	PRO	0	0.016	-0.002	8.915	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	210	ARG	1	0.911	0.975	12.037	0.027	0.027	0.000	0.000	0.000	0.000
123	A	211	LEU	0	-0.016	-0.008	14.903	0.007	0.007	0.000	0.000	0.000	0.000
124	A	212	LYS	1	0.867	0.929	15.375	0.135	0.135	0.000	0.000	0.000	0.000
125	A	213	PRO	0	0.033	0.034	12.926	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	214	SER	0	-0.009	0.002	11.495	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	215	GLY	0	0.048	0.030	10.543	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	216	MET	0	-0.056	-0.007	11.140	0.015	0.015	0.000	0.000	0.000	0.000
129	A	217	GLU	-1	-0.678	-0.800	14.096	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	218	ILE	0	-0.033	-0.028	17.882	0.004	0.004	0.000	0.000	0.000	0.000
131	A	219	ARG	1	0.902	0.943	20.588	0.077	0.077	0.000	0.000	0.000	0.000
132	A	220	GLN	0	0.042	0.034	22.472	0.011	0.011	0.000	0.000	0.000	0.000
133	A	221	MET	0	0.016	0.025	24.311	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	222	ILE	0	-0.034	-0.005	26.825	0.010	0.010	0.000	0.000	0.000	0.000
135	A	223	SER	0	0.002	0.018	29.403	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	224	ARG	1	0.922	0.958	28.898	0.072	0.072	0.000	0.000	0.000	0.000
137	A	225	ASN	0	0.061	0.036	33.819	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	226	ALA	0	0.023	0.060	34.180	0.001	0.001	0.000	0.000	0.000	0.000
139	A	227	NME	0	0.016	0.045	36.257	0.003	0.003	0.000	0.000	0.000	0.000
140	A	301	SO4	-2	-1.642	-1.766	23.157	-0.206	-0.206	0.000	0.000	0.000	0.000
141	A	401	HOH	0	0.015	0.005	38.918	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	402	HOH	0	0.014	0.014	17.073	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	403	HOH	0	-0.007	-0.012	40.328	0.000	0.000	0.000	0.000	0.000	0.000
144	A	404	HOH	0	0.000	0.004	23.095	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	405	HOH	0	0.020	0.009	27.973	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	406	HOH	0	-0.006	-0.012	10.674	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	407	HOH	0	-0.028	-0.014	25.001	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	408	HOH	0	-0.038	-0.026	39.871	0.001	0.001	0.000	0.000	0.000	0.000
149	A	409	HOH	0	-0.005	0.002	35.151	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	410	HOH	0	0.031	0.020	16.719	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	411	HOH	0	0.029	0.013	22.758	0.003	0.003	0.000	0.000	0.000	0.000
152	A	412	HOH	0	-0.009	-0.003	12.169	0.031	0.031	0.000	0.000	0.000	0.000
153	A	413	HOH	0	-0.030	-0.023	35.981	0.002	0.002	0.000	0.000	0.000	0.000
154	A	414	HOH	0	-0.043	-0.038	29.341	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	416	HOH	0	0.007	0.003	41.810	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	417	HOH	0	-0.031	-0.031	25.555	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	418	HOH	0	-0.064	-0.051	32.830	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	419	HOH	0	0.012	0.010	19.008	0.000	0.000	0.000	0.000	0.000	0.000
159	A	420	HOH	0	0.018	0.010	38.424	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	421	HOH	0	0.035	0.023	7.563	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	423	HOH	0	-0.020	-0.021	22.686	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	424	HOH	0	0.016	0.003	12.284	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	426	HOH	0	-0.016	-0.013	30.628	0.000	0.000	0.000	0.000	0.000	0.000
164	A	427	HOH	0	-0.009	-0.009	42.239	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	428	HOH	0	-0.037	-0.036	20.955	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	431	HOH	0	-0.012	-0.022	36.059	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	433	HOH	0	-0.024	-0.019	20.187	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	434	HOH	0	0.027	0.015	19.627	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	435	HOH	0	0.001	-0.007	23.501	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	436	HOH	0	0.045	0.026	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	437	HOH	0	0.002	-0.008	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	439	HOH	0	-0.002	0.005	33.337	0.002	0.002	0.000	0.000	0.000	0.000
173	A	440	HOH	0	-0.091	-0.102	23.033	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	441	HOH	0	-0.023	-0.015	26.700	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	442	HOH	0	-0.050	-0.035	18.655	0.005	0.005	0.000	0.000	0.000	0.000
176	A	443	HOH	0	-0.043	-0.037	33.242	0.000	0.000	0.000	0.000	0.000	0.000
177	A	446	HOH	0	-0.001	-0.016	34.096	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	448	HOH	0	0.046	0.040	22.398	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	449	HOH	0	-0.071	-0.058	35.850	0.000	0.000	0.000	0.000	0.000	0.000
180	A	450	HOH	0	-0.041	-0.031	21.431	0.005	0.005	0.000	0.000	0.000	0.000
181	A	451	HOH	0	-0.049	-0.034	18.164	0.013	0.013	0.000	0.000	0.000	0.000
182	A	453	HOH	0	-0.032	-0.037	38.998	0.000	0.000	0.000	0.000	0.000	0.000
183	A	454	HOH	0	-0.007	-0.008	16.632	0.001	0.001	0.000	0.000	0.000	0.000
184	A	455	HOH	0	-0.026	-0.020	15.168	0.020	0.020	0.000	0.000	0.000	0.000
185	A	456	HOH	0	0.004	-0.010	35.751	0.001	0.001	0.000	0.000	0.000	0.000
186	A	457	HOH	0	0.070	0.044	23.987	0.000	0.000	0.000	0.000	0.000	0.000
187	A	459	HOH	0	-0.027	-0.004	25.082	0.004	0.004	0.000	0.000	0.000	0.000
188	A	460	HOH	0	-0.017	-0.010	39.366	0.000	0.000	0.000	0.000	0.000	0.000
189	A	461	HOH	0	-0.035	-0.029	24.420	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	463	HOH	0	-0.019	-0.021	9.779	0.049	0.049	0.000	0.000	0.000	0.000
191	A	464	HOH	0	0.004	-0.003	30.409	0.001	0.001	0.000	0.000	0.000	0.000
192	A	465	HOH	0	-0.082	-0.110	30.364	0.000	0.000	0.000	0.000	0.000	0.000
193	A	467	HOH	0	-0.020	-0.007	42.731	0.001	0.001	0.000	0.000	0.000	0.000
194	A	469	HOH	0	-0.018	-0.020	42.807	0.001	0.001	0.000	0.000	0.000	0.000
195	A	471	HOH	0	-0.016	-0.015	42.354	0.000	0.000	0.000	0.000	0.000	0.000
196	A	473	HOH	0	-0.013	-0.004	39.642	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	474	HOH	0	0.027	0.019	42.946	0.000	0.000	0.000	0.000	0.000	0.000
198	A	476	HOH	0	-0.003	-0.002	30.747	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	477	HOH	0	-0.012	0.007	37.444	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	479	HOH	0	-0.032	-0.058	37.646	0.000	0.000	0.000	0.000	0.000	0.000
201	A	480	HOH	0	-0.045	-0.032	6.789	-0.134	-0.134	0.000	0.000	0.000	0.000
202	A	483	HOH	0	-0.003	-0.005	37.768	0.001	0.001	0.000	0.000	0.000	0.000
203	A	484	HOH	0	-0.030	-0.031	41.178	0.001	0.001	0.000	0.000	0.000	0.000
204	A	488	HOH	0	0.046	0.058	20.140	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	489	HOH	0	-0.008	-0.015	10.523	0.045	0.045	0.000	0.000	0.000	0.000
206	A	496	HOH	0	-0.079	-0.050	25.473	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	497	HOH	0	-0.036	-0.022	23.107	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	499	HOH	0	-0.016	-0.008	38.338	0.001	0.001	0.000	0.000	0.000	0.000
209	A	500	HOH	0	-0.006	-0.018	15.618	0.006	0.006	0.000	0.000	0.000	0.000
210	A	501	HOH	0	-0.062	-0.076	18.761	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	502	HOH	0	-0.044	-0.045	41.468	0.000	0.000	0.000	0.000	0.000	0.000
212	A	504	HOH	0	-0.015	-0.026	41.374	0.001	0.001	0.000	0.000	0.000	0.000
213	A	505	HOH	0	-0.018	-0.025	28.858	0.002	0.002	0.000	0.000	0.000	0.000
214	A	506	HOH	0	-0.043	-0.043	24.220	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	507	HOH	0	-0.016	-0.019	12.920	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	508	HOH	0	-0.051	-0.035	42.146	0.001	0.001	0.000	0.000	0.000	0.000
217	A	509	HOH	0	-0.004	-0.005	25.967	0.002	0.002	0.000	0.000	0.000	0.000
218	A	510	HOH	0	0.009	-0.008	23.841	0.001	0.001	0.000	0.000	0.000	0.000
219	A	512	HOH	0	-0.026	-0.026	42.394	0.001	0.001	0.000	0.000	0.000	0.000
220	A	514	HOH	0	0.024	0.027	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	516	HOH	0	0.040	0.036	42.497	0.000	0.000	0.000	0.000	0.000	0.000
222	A	517	HOH	0	-0.031	-0.020	18.738	0.005	0.005	0.000	0.000	0.000	0.000
223	A	519	HOH	0	-0.055	-0.046	20.538	0.001	0.001	0.000	0.000	0.000	0.000
224	A	521	HOH	0	-0.056	-0.049	12.273	0.009	0.009	0.000	0.000	0.000	0.000
225	A	524	HOH	0	0.034	0.028	36.710	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	525	HOH	0	0.023	0.016	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	527	HOH	0	-0.024	-0.025	37.680	0.001	0.001	0.000	0.000	0.000	0.000
228	A	533	HOH	0	-0.074	-0.084	31.527	0.001	0.001	0.000	0.000	0.000	0.000
229	A	534	HOH	0	0.013	0.007	25.632	0.000	0.000	0.000	0.000	0.000	0.000
230	A	538	HOH	0	0.023	0.016	27.903	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	540	HOH	0	-0.044	-0.029	15.721	0.000	0.000	0.000	0.000	0.000	0.000
232	A	541	HOH	0	-0.029	-0.018	20.091	0.002	0.002	0.000	0.000	0.000	0.000
233	A	546	HOH	0	-0.027	-0.021	44.189	0.001	0.001	0.000	0.000	0.000	0.000
234	A	548	HOH	0	-0.019	-0.048	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	549	HOH	0	0.010	0.007	39.390	0.000	0.000	0.000	0.000	0.000	0.000
236	A	552	HOH	0	0.022	0.060	24.202	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	553	HOH	0	0.019	0.021	35.065	0.001	0.001	0.000	0.000	0.000	0.000
238	A	554	HOH	0	-0.016	-0.013	42.509	0.000	0.000	0.000	0.000	0.000	0.000
239	A	555	HOH	0	-0.053	-0.034	11.737	0.019	0.019	0.000	0.000	0.000	0.000
240	A	556	HOH	0	-0.035	-0.033	49.104	0.000	0.000	0.000	0.000	0.000	0.000
241	A	559	HOH	0	-0.043	-0.025	21.431	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	560	HOH	0	-0.057	-0.075	49.325	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	561	HOH	0	-0.003	-0.003	46.443	0.000	0.000	0.000	0.000	0.000	0.000
244	A	569	HOH	0	0.029	0.018	48.869	0.000	0.000	0.000	0.000	0.000	0.000
245	A	571	HOH	0	-0.016	-0.009	31.851	0.002	0.002	0.000	0.000	0.000	0.000
246	A	574	HOH	0	-0.012	0.004	13.927	0.020	0.020	0.000	0.000	0.000	0.000
247	A	575	HOH	0	-0.058	-0.060	34.381	0.001	0.001	0.000	0.000	0.000	0.000
248	A	583	HOH	0	-0.030	-0.018	31.445	0.001	0.001	0.000	0.000	0.000	0.000
249	A	586	HOH	0	-0.045	-0.055	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	589	HOH	0	-0.063	-0.062	44.855	0.001	0.001	0.000	0.000	0.000	0.000
251	A	591	HOH	0	-0.021	-0.025	12.089	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	594	HOH	0	0.041	0.034	40.279	0.000	0.000	0.000	0.000	0.000	0.000
253	A	596	HOH	0	0.038	0.039	36.829	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	597	HOH	0	-0.086	-0.113	16.120	0.017	0.017	0.000	0.000	0.000	0.000
255	A	601	HOH	0	-0.071	-0.054	26.655	0.003	0.003	0.000	0.000	0.000	0.000
256	A	602	HOH	0	-0.032	-0.016	30.327	0.001	0.001	0.000	0.000	0.000	0.000
257	A	603	HOH	0	-0.050	-0.040	45.363	0.000	0.000	0.000	0.000	0.000	0.000
258	A	621	HOH	0	-0.047	-0.033	41.032	0.001	0.001	0.000	0.000	0.000	0.000
259	A	622	HOH	0	-0.020	-0.017	18.303	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:ACE)