FMO DATABASE

FMODB ID: X16JZ

Calculation Name: 4MZJ-A-Xray27

Preferred Name:

Target Type:

Ligand Name: norleucine

ligand 3-letter code: NLE

PDB ID: 4MZJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IDR3

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

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	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1520747.069039
FMO2-HF: Nuclear repulsion	1455849.217611
FMO2-HF: Total energy	-64897.851429
FMO2-MP2: Total energy	-65083.214726

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:62:ACE)

Summations of interaction energy for fragment #1(A:62: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.
-2.826	-1.481	-0.011	-0.576	-0.756	-0.001

Interaction energy analysis for fragmet #1(A:62:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.030

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	64	ASP	-1	-0.820	-0.899	3.826	0.363	1.283	-0.013	-0.363	-0.544	-0.001
4	A	65	ILE	0	0.054	0.042	6.889	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	66	GLN	0	-0.023	0.005	10.557	0.084	0.084	0.000	0.000	0.000	0.000
6	A	67	GLN	0	-0.049	-0.053	6.113	0.006	0.006	0.000	0.000	0.000	0.000
7	A	68	LEU	0	-0.020	-0.012	9.509	0.033	0.033	0.000	0.000	0.000	0.000
8	A	69	GLU	-1	-0.974	-0.993	10.787	-0.264	-0.264	0.000	0.000	0.000	0.000
9	A	70	GLU	-1	-0.973	-0.934	12.947	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	71	LYS	1	0.812	0.929	9.946	0.602	0.602	0.000	0.000	0.000	0.000
11	A	72	VAL	0	-0.032	-0.020	13.664	0.040	0.040	0.000	0.000	0.000	0.000
12	A	73	ASP	-1	-0.837	-0.916	16.019	-0.189	-0.189	0.000	0.000	0.000	0.000
13	A	74	GLU	-1	-0.785	-0.890	18.347	-0.267	-0.267	0.000	0.000	0.000	0.000
14	A	75	SER	0	-0.040	-0.031	19.380	0.014	0.014	0.000	0.000	0.000	0.000
15	A	76	ASP	-1	-0.791	-0.901	20.674	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	77	VAL	0	-0.004	0.015	16.674	0.003	0.003	0.000	0.000	0.000	0.000
17	A	78	ARG	1	0.919	0.972	19.691	0.205	0.205	0.000	0.000	0.000	0.000
18	A	79	ILE	0	-0.015	-0.010	22.623	0.015	0.015	0.000	0.000	0.000	0.000
19	A	80	TYR	0	0.025	-0.009	20.491	0.023	0.023	0.000	0.000	0.000	0.000
20	A	81	PHE	0	-0.036	-0.006	21.068	0.011	0.011	0.000	0.000	0.000	0.000
21	A	82	ASN	0	-0.003	-0.013	23.128	0.009	0.009	0.000	0.000	0.000	0.000
22	A	83	GLU	-1	-0.852	-0.887	26.157	-0.148	-0.148	0.000	0.000	0.000	0.000
23	A	84	LYS	1	0.873	0.922	24.472	0.170	0.170	0.000	0.000	0.000	0.000
24	A	85	SER	0	-0.021	0.029	25.545	0.008	0.008	0.000	0.000	0.000	0.000
25	A	86	SER	0	0.005	-0.012	26.797	0.016	0.016	0.000	0.000	0.000	0.000
26	A	87	GLY	0	-0.045	-0.018	28.550	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	88	GLY	0	-0.012	-0.002	27.564	0.001	0.001	0.000	0.000	0.000	0.000
28	A	89	LYS	1	0.873	0.930	23.851	0.140	0.140	0.000	0.000	0.000	0.000
29	A	90	ILE	0	-0.003	0.016	20.526	0.014	0.014	0.000	0.000	0.000	0.000
30	A	91	SER	0	0.035	0.014	22.179	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	92	ILE	0	0.065	0.020	17.729	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	93	ASP	-1	-0.806	-0.866	19.436	-0.193	-0.193	0.000	0.000	0.000	0.000
33	A	94	ASN	0	-0.033	-0.036	21.431	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	95	ALA	0	-0.017	-0.001	17.468	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	96	SER	0	0.030	0.007	16.756	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	97	TYR	0	-0.020	0.018	17.807	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	98	ASN	0	0.015	-0.014	19.297	0.021	0.021	0.000	0.000	0.000	0.000
38	A	99	ALA	0	0.033	0.020	14.305	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	100	ARG	1	0.907	0.943	16.244	0.252	0.252	0.000	0.000	0.000	0.000
40	A	101	LYS	1	0.788	0.905	17.979	0.199	0.199	0.000	0.000	0.000	0.000
41	A	102	LEU	0	-0.031	-0.002	16.210	0.017	0.017	0.000	0.000	0.000	0.000
42	A	103	GLY	0	0.037	0.034	16.738	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	104	LEU	0	-0.051	-0.008	11.315	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.028	-0.001	12.093	0.074	0.074	0.000	0.000	0.000	0.000
45	A	106	PRO	0	-0.023	0.000	11.715	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	107	SER	0	-0.004	0.017	11.114	0.115	0.115	0.000	0.000	0.000	0.000
47	A	108	SER	0	0.038	-0.011	13.575	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	109	ILE	0	-0.035	-0.007	10.511	0.005	0.005	0.000	0.000	0.000	0.000
49	A	110	ASP	-1	-0.690	-0.810	9.061	-0.781	-0.781	0.000	0.000	0.000	0.000
50	A	111	GLU	-1	-0.759	-0.824	11.476	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	112	LYS	1	0.927	0.956	15.118	0.143	0.143	0.000	0.000	0.000	0.000
52	A	113	LYS	1	0.914	0.960	6.908	0.559	0.559	0.000	0.000	0.000	0.000
53	A	114	ILE	0	0.001	0.018	12.462	0.030	0.030	0.000	0.000	0.000	0.000
54	A	115	LYS	1	0.930	0.979	14.346	0.179	0.179	0.000	0.000	0.000	0.000
55	A	116	GLU	-1	-0.929	-0.935	16.295	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	117	LEU	0	-0.037	0.004	12.229	0.030	0.030	0.000	0.000	0.000	0.000
57	A	118	TYR	0	-0.097	-0.093	14.448	0.059	0.059	0.000	0.000	0.000	0.000
58	A	119	GLY	0	-0.012	0.000	19.062	0.016	0.016	0.000	0.000	0.000	0.000
59	A	120	ASP	-1	-0.873	-0.954	20.292	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	121	ASN	0	-0.081	-0.039	22.582	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	122	LEU	0	0.051	0.036	16.837	0.010	0.010	0.000	0.000	0.000	0.000
62	A	123	THR	0	-0.027	-0.042	20.557	0.006	0.006	0.000	0.000	0.000	0.000
63	A	124	TYR	0	-0.013	-0.049	19.779	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	125	GLU	-1	-0.864	-0.950	15.272	-0.369	-0.369	0.000	0.000	0.000	0.000
65	A	126	GLN	0	0.049	0.055	15.814	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	127	TYR	0	-0.049	-0.035	15.057	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	128	LEU	0	0.050	0.031	14.425	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	129	GLU	-1	-0.828	-0.876	11.369	-0.521	-0.521	0.000	0.000	0.000	0.000
69	A	130	TYR	0	-0.062	-0.081	10.297	-0.234	-0.234	0.000	0.000	0.000	0.000
70	A	131	LEU	0	0.038	0.018	11.067	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	132	SER	0	-0.023	-0.011	7.868	-0.179	-0.179	0.000	0.000	0.000	0.000
72	A	133	ILE	0	-0.049	-0.032	6.364	-0.873	-0.873	0.000	0.000	0.000	0.000
73	A	134	CYS	0	-0.022	0.001	7.091	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	135	VAL	0	-0.012	0.015	6.690	0.142	0.142	0.000	0.000	0.000	0.000
75	A	136	HIS	1	0.842	0.921	5.336	1.154	1.154	0.000	0.000	0.000	0.000
76	A	137	ASP	-1	-0.686	-0.795	5.231	-0.328	-0.328	0.000	0.000	0.000	0.000
77	A	138	LYS	1	0.871	0.945	3.752	-2.352	-2.227	0.002	-0.041	-0.085	0.000
78	A	139	ASP	-1	-0.756	-0.832	7.049	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	140	ASN	0	0.012	0.016	9.902	0.012	0.012	0.000	0.000	0.000	0.000
80	A	141	VAL	0	0.117	0.042	12.956	0.000	0.000	0.000	0.000	0.000	0.000
81	A	142	GLU	-1	-0.877	-0.890	16.537	0.057	0.057	0.000	0.000	0.000	0.000
82	A	143	GLU	-1	-0.944	-0.960	11.744	0.201	0.201	0.000	0.000	0.000	0.000
83	A	144	LEU	0	0.029	0.030	14.022	0.000	0.000	0.000	0.000	0.000	0.000
84	A	145	ILE	0	0.035	0.012	17.445	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	146	LYS	1	0.863	0.916	18.427	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	147	MET	0	-0.012	0.028	18.461	0.002	0.002	0.000	0.000	0.000	0.000
87	A	148	PHE	0	0.075	0.005	20.498	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	149	ALA	0	0.008	0.002	23.442	0.000	0.000	0.000	0.000	0.000	0.000
89	A	150	HIS	0	-0.057	-0.011	23.601	0.005	0.005	0.000	0.000	0.000	0.000
90	A	151	PHE	0	-0.013	-0.010	23.285	0.000	0.000	0.000	0.000	0.000	0.000
91	A	152	ASP	-1	-0.726	-0.775	27.781	0.005	0.005	0.000	0.000	0.000	0.000
92	A	153	ASN	0	-0.008	-0.010	29.801	0.006	0.006	0.000	0.000	0.000	0.000
93	A	154	ASN	0	-0.085	-0.040	32.651	0.001	0.001	0.000	0.000	0.000	0.000
94	A	155	CYS	0	-0.078	-0.033	31.240	0.002	0.002	0.000	0.000	0.000	0.000
95	A	156	THR	0	-0.031	-0.025	32.314	0.000	0.000	0.000	0.000	0.000	0.000
96	A	157	GLY	0	-0.007	0.016	29.490	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	158	TYR	0	0.009	0.008	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	159	LEU	0	-0.018	0.015	27.039	0.003	0.003	0.000	0.000	0.000	0.000
99	A	160	THR	0	0.016	0.013	31.061	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	161	LYS	1	0.857	0.921	31.390	0.037	0.037	0.000	0.000	0.000	0.000
101	A	162	SER	0	-0.039	-0.024	31.447	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	163	GLN	0	0.004	0.000	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	164	MET	0	0.030	0.022	25.067	0.002	0.002	0.000	0.000	0.000	0.000
104	A	165	LYS	1	0.894	0.972	27.043	0.036	0.036	0.000	0.000	0.000	0.000
105	A	166	ASN	0	-0.019	-0.014	28.282	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	167	ILE	0	0.001	0.017	23.679	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	168	LEU	0	0.007	-0.007	22.301	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	169	THR	0	-0.077	-0.021	23.978	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	170	THR	0	-0.053	-0.030	26.091	0.001	0.001	0.000	0.000	0.000	0.000
110	A	171	TRP	0	-0.027	-0.021	22.372	0.005	0.005	0.000	0.000	0.000	0.000
111	A	172	GLY	0	0.000	0.002	19.158	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	173	ASP	-1	-0.769	-0.870	16.106	-0.160	-0.160	0.000	0.000	0.000	0.000
113	A	174	ALA	0	-0.030	0.007	19.580	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	175	LEU	0	0.066	0.040	21.629	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	176	THR	0	0.014	0.013	24.532	0.013	0.013	0.000	0.000	0.000	0.000
116	A	177	ASP	-1	-0.836	-0.954	28.100	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	178	GLN	0	-0.083	-0.044	30.731	0.004	0.004	0.000	0.000	0.000	0.000
118	A	179	GLU	-1	-0.761	-0.853	25.464	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	180	ALA	0	0.042	0.053	26.694	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	181	ILE	0	-0.039	-0.024	27.633	0.003	0.003	0.000	0.000	0.000	0.000
121	A	182	ASP	-1	-0.846	-0.920	29.725	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	183	ALA	0	0.031	0.023	25.442	0.001	0.001	0.000	0.000	0.000	0.000
123	A	184	LEU	0	-0.011	-0.011	27.055	0.003	0.003	0.000	0.000	0.000	0.000
124	A	185	ASN	0	-0.028	-0.018	29.241	0.007	0.007	0.000	0.000	0.000	0.000
125	A	186	ALA	0	-0.030	0.001	28.743	0.003	0.003	0.000	0.000	0.000	0.000
126	A	187	PHE	0	-0.009	0.013	26.938	0.002	0.002	0.000	0.000	0.000	0.000
127	A	188	SER	0	-0.007	-0.001	29.196	0.005	0.005	0.000	0.000	0.000	0.000
128	A	189	SER	0	-0.020	-0.013	32.417	0.000	0.000	0.000	0.000	0.000	0.000
129	A	190	GLU	-1	-0.872	-0.932	35.525	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	191	ASP	-1	-0.852	-0.929	34.704	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	192	ASN	0	0.044	0.025	34.277	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	193	ILE	0	0.000	0.005	28.077	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	194	ASP	-1	-0.730	-0.831	28.248	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	195	TYR	0	0.009	-0.025	24.391	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	196	LYS	1	0.896	0.963	23.688	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	197	LEU	0	-0.007	0.000	23.583	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	198	PHE	0	0.007	0.010	22.537	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	199	CYS	0	-0.050	-0.029	19.474	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	200	GLU	-1	-0.919	-0.972	19.637	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	201	ASP	-1	-0.903	-0.935	21.073	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	202	ILE	0	-0.019	-0.011	18.361	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	203	LEU	0	-0.075	-0.035	14.269	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	204	GLN	-1	-1.001	-0.972	16.951	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	301	HOH	0	-0.045	-0.034	33.020	0.000	0.000	0.000	0.000	0.000	0.000
145	A	303	HOH	0	-0.053	-0.045	27.642	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	304	HOH	0	-0.026	-0.026	7.810	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	305	HOH	0	-0.013	-0.011	35.800	0.000	0.000	0.000	0.000	0.000	0.000
148	A	306	HOH	0	-0.049	-0.025	23.089	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	307	HOH	0	-0.022	-0.015	20.967	0.003	0.003	0.000	0.000	0.000	0.000
150	A	308	HOH	0	-0.040	-0.033	25.452	0.000	0.000	0.000	0.000	0.000	0.000
151	A	310	HOH	0	-0.029	-0.027	27.346	0.002	0.002	0.000	0.000	0.000	0.000
152	A	311	HOH	0	-0.048	-0.052	19.636	0.004	0.004	0.000	0.000	0.000	0.000
153	A	315	HOH	0	-0.028	-0.041	22.774	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	316	HOH	0	-0.018	-0.008	14.005	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	317	HOH	0	-0.074	-0.092	32.291	0.000	0.000	0.000	0.000	0.000	0.000
156	A	318	HOH	0	-0.021	-0.040	9.044	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	319	HOH	0	-0.041	-0.043	31.364	0.000	0.000	0.000	0.000	0.000	0.000
158	A	320	HOH	0	-0.004	-0.003	28.526	0.002	0.002	0.000	0.000	0.000	0.000
159	A	322	HOH	0	-0.010	-0.010	23.989	0.006	0.006	0.000	0.000	0.000	0.000
160	A	324	HOH	0	0.028	0.016	15.410	0.003	0.003	0.000	0.000	0.000	0.000
161	A	326	HOH	0	-0.037	-0.025	22.134	0.002	0.002	0.000	0.000	0.000	0.000
162	A	327	HOH	0	0.020	0.015	21.857	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	328	HOH	0	-0.023	-0.008	10.049	0.046	0.046	0.000	0.000	0.000	0.000
164	A	329	HOH	0	-0.033	-0.015	19.160	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	330	HOH	0	-0.008	-0.023	10.368	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	331	HOH	0	-0.026	-0.015	25.291	0.004	0.004	0.000	0.000	0.000	0.000
167	A	333	HOH	0	-0.042	-0.025	22.063	0.000	0.000	0.000	0.000	0.000	0.000
168	A	334	HOH	0	-0.009	-0.004	15.969	0.011	0.011	0.000	0.000	0.000	0.000
169	A	335	HOH	0	0.008	0.002	17.789	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	336	HOH	0	-0.027	-0.043	9.687	0.002	0.002	0.000	0.000	0.000	0.000
171	A	338	HOH	0	-0.068	-0.055	22.742	0.007	0.007	0.000	0.000	0.000	0.000
172	A	339	HOH	0	-0.034	-0.033	3.966	0.702	0.963	0.000	-0.159	-0.102	0.000
173	A	340	HOH	0	-0.049	-0.040	25.260	0.003	0.003	0.000	0.000	0.000	0.000
174	A	341	HOH	0	-0.044	-0.038	23.863	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	342	HOH	0	0.026	0.019	14.215	0.007	0.007	0.000	0.000	0.000	0.000
176	A	343	HOH	0	-0.014	-0.007	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	344	HOH	0	0.036	0.021	30.781	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	345	HOH	0	-0.016	-0.014	28.837	0.001	0.001	0.000	0.000	0.000	0.000
179	A	346	HOH	0	-0.031	-0.020	4.172	0.490	0.529	0.000	-0.013	-0.025	0.000
180	A	347	HOH	0	-0.051	-0.052	15.800	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	348	HOH	0	0.019	0.013	21.508	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	349	HOH	0	-0.031	-0.021	25.897	0.002	0.002	0.000	0.000	0.000	0.000
183	A	350	HOH	0	-0.066	-0.055	27.855	0.002	0.002	0.000	0.000	0.000	0.000
184	A	352	HOH	0	-0.046	-0.028	36.676	0.000	0.000	0.000	0.000	0.000	0.000
185	A	353	HOH	0	0.029	0.026	20.030	0.000	0.000	0.000	0.000	0.000	0.000
186	A	354	HOH	0	0.010	0.012	27.004	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	355	HOH	0	-0.011	-0.009	34.776	0.002	0.002	0.000	0.000	0.000	0.000
188	A	356	HOH	0	-0.023	-0.020	21.877	0.003	0.003	0.000	0.000	0.000	0.000
189	A	357	HOH	0	-0.025	-0.023	36.087	0.000	0.000	0.000	0.000	0.000	0.000
190	A	358	HOH	0	0.023	0.016	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	360	HOH	0	0.020	0.012	25.823	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	363	HOH	0	-0.041	-0.028	16.226	0.002	0.002	0.000	0.000	0.000	0.000
193	A	365	HOH	0	-0.010	-0.002	24.148	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	366	HOH	0	-0.044	-0.029	13.316	0.016	0.016	0.000	0.000	0.000	0.000
195	A	368	HOH	0	-0.006	-0.008	17.628	0.012	0.012	0.000	0.000	0.000	0.000
196	A	369	HOH	0	0.001	0.001	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	370	HOH	0	-0.036	-0.023	14.960	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	372	HOH	0	-0.036	-0.024	20.116	0.000	0.000	0.000	0.000	0.000	0.000
199	A	373	HOH	0	0.019	0.028	29.494	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	376	HOH	0	-0.048	-0.037	18.958	0.000	0.000	0.000	0.000	0.000	0.000
201	A	377	HOH	0	-0.004	-0.001	6.470	0.137	0.137	0.000	0.000	0.000	0.000
202	A	378	HOH	0	-0.028	-0.018	33.345	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	380	HOH	0	-0.027	-0.020	19.844	0.009	0.009	0.000	0.000	0.000	0.000
204	A	381	HOH	0	-0.025	-0.023	21.390	0.009	0.009	0.000	0.000	0.000	0.000
205	A	385	HOH	0	-0.005	0.011	8.974	0.018	0.018	0.000	0.000	0.000	0.000
206	A	386	HOH	0	-0.033	-0.043	14.633	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	387	HOH	0	-0.031	-0.023	27.698	0.002	0.002	0.000	0.000	0.000	0.000
208	A	388	HOH	0	0.020	0.025	21.018	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	389	HOH	0	0.023	0.024	37.215	0.000	0.000	0.000	0.000	0.000	0.000
210	A	391	HOH	0	-0.014	-0.023	29.300	0.002	0.002	0.000	0.000	0.000	0.000
211	A	392	HOH	0	-0.041	-0.027	19.910	0.004	0.004	0.000	0.000	0.000	0.000
212	A	394	HOH	0	0.013	0.014	26.279	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	396	HOH	0	0.018	0.010	6.321	-0.130	-0.130	0.000	0.000	0.000	0.000
214	A	402	HOH	0	-0.020	-0.017	33.869	0.001	0.001	0.000	0.000	0.000	0.000
215	A	403	HOH	0	-0.066	-0.047	29.393	0.003	0.003	0.000	0.000	0.000	0.000
216	A	404	HOH	0	-0.066	-0.027	9.483	0.006	0.006	0.000	0.000	0.000	0.000
217	A	405	HOH	0	-0.037	-0.041	31.763	0.000	0.000	0.000	0.000	0.000	0.000
218	A	406	HOH	0	0.034	0.029	16.102	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	408	HOH	0	-0.015	-0.005	7.263	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	409	HOH	0	-0.035	-0.024	28.265	0.002	0.002	0.000	0.000	0.000	0.000
221	A	410	HOH	0	-0.061	-0.031	19.940	0.009	0.009	0.000	0.000	0.000	0.000
222	A	412	HOH	0	-0.038	-0.050	10.030	0.021	0.021	0.000	0.000	0.000	0.000
223	A	418	HOH	0	-0.039	-0.038	5.994	0.175	0.175	0.000	0.000	0.000	0.000
224	A	420	HOH	0	-0.052	-0.060	15.108	0.010	0.010	0.000	0.000	0.000	0.000
225	A	422	HOH	0	-0.072	-0.079	10.244	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	424	HOH	0	-0.013	-0.024	11.472	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	425	HOH	0	-0.017	-0.037	20.852	0.003	0.003	0.000	0.000	0.000	0.000
228	A	426	HOH	0	-0.014	-0.007	20.539	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	429	HOH	0	0.027	0.014	36.193	0.000	0.000	0.000	0.000	0.000	0.000
230	A	430	HOH	0	0.035	0.021	33.681	0.000	0.000	0.000	0.000	0.000	0.000
231	A	433	HOH	0	-0.039	-0.052	26.441	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	435	HOH	0	-0.025	-0.031	7.823	0.013	0.013	0.000	0.000	0.000	0.000
233	A	437	HOH	0	-0.030	-0.020	12.589	0.017	0.017	0.000	0.000	0.000	0.000
234	A	443	HOH	0	-0.048	-0.031	27.492	0.000	0.000	0.000	0.000	0.000	0.000
235	A	444	HOH	0	-0.034	-0.018	27.286	0.001	0.001	0.000	0.000	0.000	0.000
236	A	447	HOH	0	-0.031	-0.025	18.215	0.004	0.004	0.000	0.000	0.000	0.000
237	A	448	HOH	0	-0.040	-0.033	34.318	0.001	0.001	0.000	0.000	0.000	0.000
238	T	904	HOH	0	-0.013	-0.004	15.826	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:ACE)