FMO DATABASE

FMODB ID: PK213

Calculation Name: 2GUH-A-Xray40

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 2GUH

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S8Y3

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	323
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2253141.544514
FMO2-HF: Nuclear repulsion	2171564.496082
FMO2-HF: Total energy	-81577.048432
FMO2-MP2: Total energy	-81807.082891

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:12:ACE)

Summations of interaction energy for fragment #1(A:12: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.
0.83	2.399	0.34	-0.698	-1.209	-0.002

Interaction energy analysis for fragmet #1(A:12:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.018

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	14	THR	0	0.084	0.068	3.891	0.722	1.427	-0.008	-0.308	-0.389	0.000
4	A	15	ALA	0	0.046	0.012	5.289	0.322	0.322	0.000	0.000	0.000	0.000
5	A	16	GLU	-1	-0.784	-0.859	7.589	0.035	0.035	0.000	0.000	0.000	0.000
6	A	17	GLN	0	0.055	0.043	4.274	-0.171	-0.175	-0.001	-0.011	0.017	0.000
7	A	18	SER	0	0.044	0.029	3.806	0.657	0.986	0.008	-0.083	-0.254	0.000
8	A	19	ARG	1	0.945	0.973	4.572	-0.285	-0.249	-0.001	-0.006	-0.029	0.000
9	A	20	SER	0	-0.025	-0.022	7.034	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.005	0.011	2.813	-0.319	-0.023	0.342	-0.262	-0.375	-0.002
11	A	22	ILE	0	0.017	0.020	6.830	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	23	VAL	0	0.008	0.010	9.219	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.742	-0.831	10.075	0.282	0.282	0.000	0.000	0.000	0.000
14	A	25	ALA	0	0.074	0.046	10.567	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.004	0.003	12.281	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.007	-0.001	14.691	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.817	0.897	11.921	-0.397	-0.397	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.015	0.019	16.442	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	30	PHE	0	0.000	-0.016	17.877	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	31	ALA	0	-0.011	0.007	20.127	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	32	THR	0	-0.052	-0.038	20.210	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.898	0.944	17.732	-0.250	-0.250	0.000	0.000	0.000	0.000
23	A	34	PRO	0	0.054	0.032	24.044	0.005	0.005	0.000	0.000	0.000	0.000
24	A	35	TYR	0	0.075	0.021	23.406	0.013	0.013	0.000	0.000	0.000	0.000
25	A	36	ARG	1	0.905	0.935	24.076	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.880	-0.925	24.815	0.128	0.128	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.011	0.004	18.781	0.017	0.017	0.000	0.000	0.000	0.000
28	A	39	THR	0	-0.009	0.013	19.082	0.000	0.000	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.036	-0.007	15.268	0.022	0.022	0.000	0.000	0.000	0.000
30	A	41	LYS	1	0.923	0.974	14.266	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.716	-0.815	14.239	0.317	0.317	0.000	0.000	0.000	0.000
32	A	43	ILE	0	-0.028	-0.015	11.982	0.034	0.034	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.049	-0.029	10.240	0.095	0.095	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.933	-0.968	9.627	0.538	0.538	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.790	-0.879	10.503	0.483	0.483	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.037	-0.015	7.237	0.005	0.005	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.011	0.022	6.061	0.465	0.465	0.000	0.000	0.000	0.000
38	A	49	VAL	0	-0.074	-0.037	4.007	0.529	0.736	0.000	-0.028	-0.179	0.000
39	A	50	SER	0	0.017	0.024	6.304	-0.445	-0.445	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.061	-0.004	9.342	0.030	0.030	0.000	0.000	0.000	0.000
41	A	52	PRO	0	0.018	-0.007	11.915	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.021	0.007	5.909	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	54	ILE	0	0.011	0.002	10.077	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.005	0.000	11.935	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.921	0.979	10.886	-0.222	-0.222	0.000	0.000	0.000	0.000
46	A	57	TYR	0	-0.056	-0.061	7.530	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	58	PHE	0	0.002	-0.015	11.352	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.015	0.037	15.964	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	60	SER	0	0.016	-0.018	18.452	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	61	LYS	1	0.865	0.908	18.811	-0.170	-0.170	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.916	-0.955	19.817	0.125	0.125	0.000	0.000	0.000	0.000
52	A	63	GLN	0	0.067	0.066	20.163	0.003	0.003	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.007	0.014	14.390	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.009	-0.012	17.906	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.822	-0.929	20.626	0.117	0.117	0.000	0.000	0.000	0.000
56	A	67	ALA	0	-0.007	0.009	17.625	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.002	0.009	15.854	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.019	0.008	19.406	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.778	-0.820	21.656	0.073	0.073	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.010	-0.025	22.280	0.006	0.006	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.919	0.937	24.209	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	73	ALA	0	0.065	0.041	20.571	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.005	-0.013	22.522	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.003	-0.007	23.652	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.975	-0.966	24.119	0.017	0.017	0.000	0.000	0.000	0.000
66	A	77	ILE	0	0.015	0.003	20.473	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.038	-0.038	25.025	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	79	PHE	0	0.025	0.006	27.768	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	80	SER	0	0.036	0.033	27.770	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.061	0.042	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.011	0.005	32.877	0.003	0.003	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.036	0.018	36.063	0.001	0.001	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.875	-0.919	38.149	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.063	0.044	37.296	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.026	-0.016	32.175	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.024	0.003	33.983	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.755	-0.861	34.460	0.006	0.006	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.775	0.884	30.601	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	90	MET	0	-0.007	-0.009	30.001	0.004	0.004	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.005	-0.005	30.152	0.004	0.004	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.040	0.024	29.594	0.002	0.002	0.000	0.000	0.000	0.000
82	A	93	MET	0	-0.093	-0.003	25.765	0.004	0.004	0.000	0.000	0.000	0.000
83	A	94	PHE	0	0.009	-0.017	26.182	0.009	0.009	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.075	0.055	28.347	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.896	0.947	20.176	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	97	PRO	0	0.021	0.017	25.001	0.006	0.006	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.097	-0.032	20.684	0.003	0.003	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.625	-0.816	17.437	0.124	0.124	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.090	0.037	21.734	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	TYR	0	-0.119	-0.131	16.311	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.797	0.904	16.463	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	103	PRO	0	0.028	-0.001	22.877	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.077	0.038	17.931	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.037	-0.002	22.540	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.008	0.009	25.564	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	ASN	0	0.011	0.021	24.065	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.021	0.009	20.557	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.015	0.014	24.771	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	110	PHE	0	0.029	0.006	28.415	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.027	0.024	24.525	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	112	SER	0	-0.104	-0.026	27.428	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.086	0.045	29.268	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	PRO	0	-0.008	-0.018	33.029	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.052	-0.020	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.840	-0.915	30.634	0.094	0.094	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.916	-0.960	30.148	0.086	0.086	0.000	0.000	0.000	0.000
107	A	118	SER	0	0.005	-0.005	26.905	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	SER	0	0.056	0.037	28.501	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	ARG	1	0.959	0.987	30.689	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.939	0.980	26.559	-0.110	-0.110	0.000	0.000	0.000	0.000
111	A	122	LEU	0	0.008	0.028	25.959	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	ARG	1	0.949	0.958	28.487	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.025	0.023	31.906	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	125	ASN	0	0.039	0.019	26.228	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	126	TYR	0	0.075	0.014	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	127	SER	0	0.008	0.021	30.322	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	128	ALA	0	0.057	0.034	32.360	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	GLN	0	0.038	0.002	26.737	0.001	0.001	0.000	0.000	0.000	0.000
119	A	130	MET	0	0.242	0.278	27.598	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	ILE	0	-0.003	0.002	30.784	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.738	-0.833	34.528	0.034	0.034	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.014	0.019	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	LEU	0	0.034	0.031	33.704	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.069	0.026	35.075	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.658	-0.758	37.087	0.021	0.021	0.000	0.000	0.000	0.000
126	A	137	ARG	1	1.087	1.117	33.726	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.101	0.130	38.387	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	139	PRO	0	0.201	0.075	41.276	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.092	0.042	44.844	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.949	0.965	46.680	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.800	-0.871	46.413	0.020	0.020	0.000	0.000	0.000	0.000
132	A	143	ALA	0	0.046	0.028	41.829	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.883	0.904	39.156	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	145	LEU	0	0.038	0.027	40.268	0.002	0.002	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.795	0.875	41.331	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.013	0.011	36.606	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.860	-0.911	36.603	0.039	0.039	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.013	0.021	37.436	0.002	0.002	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.049	0.028	34.645	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	MET	0	0.012	0.004	29.985	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.011	-0.001	33.420	0.005	0.005	0.000	0.000	0.000	0.000
142	A	153	MET	0	0.015	0.025	35.490	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	LEU	0	0.019	0.023	31.041	0.001	0.001	0.000	0.000	0.000	0.000
144	A	155	THR	0	-0.057	-0.066	29.347	0.004	0.004	0.000	0.000	0.000	0.000
145	A	156	GLY	0	0.041	0.034	31.125	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.026	0.017	31.914	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.009	0.002	27.444	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	VAL	0	-0.024	-0.004	29.024	0.004	0.004	0.000	0.000	0.000	0.000
149	A	160	MET	0	0.021	0.017	30.242	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	ARG	1	0.829	0.868	30.537	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.796	0.889	24.330	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.862	0.928	26.492	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	164	MET	0	-0.013	0.002	29.240	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	MET	0	-0.019	0.013	32.822	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	GLN	0	-0.024	-0.001	28.847	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.777	-0.906	30.349	0.039	0.039	0.000	0.000	0.000	0.000
157	A	168	HIS	0	-0.039	-0.016	31.656	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	169	ALA	0	-0.036	-0.005	32.307	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	THR	0	0.021	0.016	34.288	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.050	0.045	36.156	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.019	0.021	33.011	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.011	-0.025	29.217	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.703	-0.810	32.267	0.005	0.005	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.812	-0.867	34.971	0.010	0.010	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.015	-0.012	33.850	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	VAL	0	-0.009	-0.008	33.704	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.050	0.035	36.323	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	HIS	0	0.053	0.057	39.645	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.034	-0.044	35.240	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.009	-0.006	36.620	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	PRO	0	0.047	0.035	38.174	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	LEU	0	0.056	0.044	41.004	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.021	-0.019	35.769	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	GLN	0	0.018	0.000	38.970	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.775	-0.825	40.655	0.014	0.014	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.001	0.010	40.217	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	LEU	0	-0.002	-0.003	36.724	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.737	-0.828	40.817	0.010	0.010	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.029	0.011	44.067	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	GLY	0	-0.061	-0.005	45.119	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	NME	0	0.053	0.046	46.084	0.001	0.001	0.000	0.000	0.000	0.000
182	A	501	MG2	2	0.291	1.235	43.640	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	502	MG2	2	1.094	1.513	27.638	-0.136	-0.136	0.000	0.000	0.000	0.000
184	A	505	EDO	0	0.020	0.022	23.016	0.005	0.005	0.000	0.000	0.000	0.000
185	A	506	EDO	0	0.090	0.028	22.573	0.000	0.000	0.000	0.000	0.000	0.000
186	A	508	HOH	0	-0.008	-0.013	28.543	0.002	0.002	0.000	0.000	0.000	0.000
187	A	509	HOH	0	0.000	-0.012	26.324	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	511	HOH	0	-0.032	-0.029	28.694	0.001	0.001	0.000	0.000	0.000	0.000
189	A	512	HOH	0	0.000	-0.009	38.425	0.000	0.000	0.000	0.000	0.000	0.000
190	A	513	HOH	0	0.034	0.022	45.055	0.000	0.000	0.000	0.000	0.000	0.000
191	A	514	HOH	0	-0.043	-0.035	29.872	0.000	0.000	0.000	0.000	0.000	0.000
192	A	515	HOH	0	0.016	-0.007	28.980	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	517	HOH	0	-0.020	-0.018	33.344	0.001	0.001	0.000	0.000	0.000	0.000
194	A	518	HOH	0	0.022	0.015	44.252	0.000	0.000	0.000	0.000	0.000	0.000
195	A	519	HOH	0	-0.010	-0.017	20.751	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	520	HOH	0	-0.014	-0.019	23.506	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	521	HOH	0	-0.002	-0.007	26.764	0.001	0.001	0.000	0.000	0.000	0.000
198	A	523	HOH	0	-0.022	-0.010	29.464	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	524	HOH	0	0.035	0.018	40.637	0.000	0.000	0.000	0.000	0.000	0.000
200	A	525	HOH	0	-0.011	-0.011	41.213	0.000	0.000	0.000	0.000	0.000	0.000
201	A	526	HOH	0	-0.005	-0.004	43.665	0.000	0.000	0.000	0.000	0.000	0.000
202	A	527	HOH	0	-0.036	-0.038	37.200	0.000	0.000	0.000	0.000	0.000	0.000
203	A	529	HOH	0	-0.025	-0.018	28.562	0.000	0.000	0.000	0.000	0.000	0.000
204	A	531	HOH	0	0.031	0.021	28.719	0.000	0.000	0.000	0.000	0.000	0.000
205	A	532	HOH	0	0.003	-0.007	35.006	0.000	0.000	0.000	0.000	0.000	0.000
206	A	533	HOH	0	-0.051	-0.037	46.076	0.000	0.000	0.000	0.000	0.000	0.000
207	A	534	HOH	0	-0.038	-0.039	36.785	0.000	0.000	0.000	0.000	0.000	0.000
208	A	535	HOH	0	0.013	0.002	25.171	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	537	HOH	0	0.007	0.010	21.393	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	538	HOH	0	0.004	0.003	25.128	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	539	HOH	0	-0.038	-0.033	42.249	0.000	0.000	0.000	0.000	0.000	0.000
212	A	540	HOH	0	0.007	-0.007	23.952	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	543	HOH	0	0.009	0.010	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	544	HOH	0	-0.042	-0.026	34.410	0.000	0.000	0.000	0.000	0.000	0.000
215	A	545	HOH	0	-0.058	-0.042	26.437	0.001	0.001	0.000	0.000	0.000	0.000
216	A	546	HOH	0	-0.039	-0.030	34.117	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	547	HOH	0	-0.051	-0.035	44.578	0.000	0.000	0.000	0.000	0.000	0.000
218	A	548	HOH	0	-0.034	-0.020	10.790	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	549	HOH	0	0.033	0.022	29.455	0.001	0.001	0.000	0.000	0.000	0.000
220	A	550	HOH	0	0.047	0.035	21.970	0.002	0.002	0.000	0.000	0.000	0.000
221	A	551	HOH	0	-0.082	-0.070	28.587	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	553	HOH	0	-0.004	-0.001	31.325	0.001	0.001	0.000	0.000	0.000	0.000
223	A	556	HOH	0	-0.078	-0.059	37.694	0.000	0.000	0.000	0.000	0.000	0.000
224	A	557	HOH	0	-0.023	-0.018	40.477	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	558	HOH	0	-0.019	-0.021	14.794	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	559	HOH	0	-0.030	-0.018	45.165	0.000	0.000	0.000	0.000	0.000	0.000
227	A	560	HOH	0	-0.008	-0.014	43.556	0.000	0.000	0.000	0.000	0.000	0.000
228	A	562	HOH	0	-0.063	-0.050	39.137	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	563	HOH	0	-0.052	-0.042	44.651	0.000	0.000	0.000	0.000	0.000	0.000
230	A	564	HOH	0	-0.157	-0.118	14.561	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	565	HOH	0	-0.072	-0.058	19.168	0.001	0.001	0.000	0.000	0.000	0.000
232	A	566	HOH	0	0.034	0.019	20.429	0.004	0.004	0.000	0.000	0.000	0.000
233	A	567	HOH	0	-0.044	-0.053	8.948	0.073	0.073	0.000	0.000	0.000	0.000
234	A	570	HOH	0	-0.052	-0.043	14.356	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	573	HOH	0	-0.049	-0.033	20.368	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	574	HOH	0	-0.006	-0.015	10.699	0.018	0.018	0.000	0.000	0.000	0.000
237	A	575	HOH	0	-0.026	-0.022	34.180	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	577	HOH	0	-0.027	-0.031	47.579	0.000	0.000	0.000	0.000	0.000	0.000
239	A	579	HOH	0	0.031	0.018	37.138	0.001	0.001	0.000	0.000	0.000	0.000
240	A	581	HOH	0	-0.008	0.005	15.514	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	582	HOH	0	0.116	0.066	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	583	HOH	0	-0.059	-0.031	29.797	0.001	0.001	0.000	0.000	0.000	0.000
243	A	585	HOH	0	-0.032	-0.025	35.981	0.000	0.000	0.000	0.000	0.000	0.000
244	A	586	HOH	0	-0.020	-0.015	4.871	-0.206	-0.206	0.000	0.000	0.000	0.000
245	A	587	HOH	0	-0.032	-0.032	47.130	0.000	0.000	0.000	0.000	0.000	0.000
246	A	588	HOH	0	0.054	0.030	47.909	0.000	0.000	0.000	0.000	0.000	0.000
247	A	589	HOH	0	-0.020	-0.012	23.284	0.004	0.004	0.000	0.000	0.000	0.000
248	A	591	HOH	0	-0.047	-0.045	37.932	0.000	0.000	0.000	0.000	0.000	0.000
249	A	592	HOH	0	0.043	0.010	41.506	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	595	HOH	0	-0.001	-0.011	43.479	0.000	0.000	0.000	0.000	0.000	0.000
251	A	598	HOH	0	-0.018	-0.013	25.320	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	601	HOH	0	0.014	0.020	35.103	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	603	HOH	0	-0.042	-0.054	9.162	0.024	0.024	0.000	0.000	0.000	0.000
254	A	604	HOH	0	0.028	0.015	18.743	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	605	HOH	0	-0.025	-0.040	41.779	0.000	0.000	0.000	0.000	0.000	0.000
256	A	606	HOH	0	-0.004	-0.011	30.073	0.000	0.000	0.000	0.000	0.000	0.000
257	A	608	HOH	0	0.018	0.043	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	609	HOH	0	0.041	0.027	12.378	0.017	0.017	0.000	0.000	0.000	0.000
259	A	611	HOH	0	-0.040	-0.018	19.979	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	612	HOH	0	-0.030	-0.016	46.171	0.000	0.000	0.000	0.000	0.000	0.000
261	A	615	HOH	0	-0.046	-0.021	34.263	0.000	0.000	0.000	0.000	0.000	0.000
262	A	616	HOH	0	0.030	0.024	7.472	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	617	HOH	0	-0.048	-0.031	50.550	0.000	0.000	0.000	0.000	0.000	0.000
264	A	619	HOH	0	-0.018	-0.023	28.341	0.002	0.002	0.000	0.000	0.000	0.000
265	A	624	HOH	0	-0.033	-0.026	9.349	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	625	HOH	0	-0.038	-0.028	30.816	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	626	HOH	0	-0.037	-0.028	28.027	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	628	HOH	0	-0.021	-0.016	17.578	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	629	HOH	0	-0.051	-0.047	45.909	0.000	0.000	0.000	0.000	0.000	0.000
270	A	630	HOH	0	-0.021	-0.016	22.247	0.000	0.000	0.000	0.000	0.000	0.000
271	A	632	HOH	0	-0.051	-0.041	14.375	0.012	0.012	0.000	0.000	0.000	0.000
272	A	636	HOH	0	-0.005	-0.009	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	642	HOH	0	0.034	0.012	5.455	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	644	HOH	0	-0.015	-0.015	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	645	HOH	0	-0.029	-0.023	37.279	0.000	0.000	0.000	0.000	0.000	0.000
276	A	648	HOH	0	-0.042	-0.032	13.879	0.006	0.006	0.000	0.000	0.000	0.000
277	A	649	HOH	0	-0.031	-0.017	25.124	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	650	HOH	0	-0.028	-0.021	50.378	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	651	HOH	0	-0.027	-0.021	23.685	0.003	0.003	0.000	0.000	0.000	0.000
280	A	656	HOH	0	-0.040	-0.019	18.821	0.003	0.003	0.000	0.000	0.000	0.000
281	A	657	HOH	0	-0.046	-0.025	27.676	0.000	0.000	0.000	0.000	0.000	0.000
282	A	659	HOH	0	-0.023	-0.016	48.779	0.000	0.000	0.000	0.000	0.000	0.000
283	A	660	HOH	0	-0.012	-0.011	37.474	0.001	0.001	0.000	0.000	0.000	0.000
284	A	667	HOH	0	-0.007	-0.014	32.302	0.001	0.001	0.000	0.000	0.000	0.000
285	A	668	HOH	0	-0.021	-0.012	23.733	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	672	HOH	0	-0.035	-0.023	16.904	0.007	0.007	0.000	0.000	0.000	0.000
287	A	676	HOH	0	-0.045	-0.023	42.861	0.000	0.000	0.000	0.000	0.000	0.000
288	A	677	HOH	0	0.050	0.045	13.919	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	680	HOH	0	-0.035	-0.020	31.927	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	682	HOH	0	0.014	0.014	31.690	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	685	HOH	0	-0.021	-0.019	33.908	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	687	HOH	0	-0.041	-0.025	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	689	HOH	0	0.051	0.042	9.275	0.038	0.038	0.000	0.000	0.000	0.000
294	A	691	HOH	0	-0.093	-0.066	38.144	0.000	0.000	0.000	0.000	0.000	0.000
295	A	692	HOH	0	-0.012	-0.010	15.495	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	698	HOH	0	0.004	-0.022	31.040	0.000	0.000	0.000	0.000	0.000	0.000
297	A	701	HOH	0	-0.010	0.002	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	707	HOH	0	-0.015	-0.020	21.083	0.004	0.004	0.000	0.000	0.000	0.000
299	A	708	HOH	0	-0.016	-0.074	41.738	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	715	HOH	0	0.107	0.010	43.804	0.000	0.000	0.000	0.000	0.000	0.000
301	A	716	HOH	0	-0.021	-0.009	19.111	0.001	0.001	0.000	0.000	0.000	0.000
302	A	720	HOH	0	0.080	-0.003	45.206	0.000	0.000	0.000	0.000	0.000	0.000
303	A	722	HOH	0	-0.053	-0.033	29.720	0.000	0.000	0.000	0.000	0.000	0.000
304	A	723	HOH	0	0.090	0.009	45.252	0.001	0.001	0.000	0.000	0.000	0.000
305	A	724	HOH	0	0.001	-0.015	19.637	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	726	HOH	0	0.003	0.012	28.006	0.004	0.004	0.000	0.000	0.000	0.000
307	A	727	HOH	0	0.002	-0.015	36.213	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	729	HOH	0	0.086	0.003	42.199	0.000	0.000	0.000	0.000	0.000	0.000
309	A	730	HOH	0	0.011	0.024	10.119	0.006	0.006	0.000	0.000	0.000	0.000
310	A	731	HOH	0	-0.010	-0.041	19.873	0.007	0.007	0.000	0.000	0.000	0.000
311	A	732	HOH	0	-0.014	-0.009	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	733	HOH	0	-0.008	-0.015	47.883	0.000	0.000	0.000	0.000	0.000	0.000
313	A	734	HOH	0	0.055	0.117	14.494	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	735	HOH	0	-0.073	-0.081	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	736	HOH	0	-0.045	-0.024	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	508	HOH	0	-0.017	-0.012	34.304	0.000	0.000	0.000	0.000	0.000	0.000
317	B	521	HOH	0	0.026	0.024	35.738	0.000	0.000	0.000	0.000	0.000	0.000
318	B	566	HOH	0	-0.022	-0.026	35.518	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	582	HOH	0	-0.031	-0.019	41.064	0.001	0.001	0.000	0.000	0.000	0.000
320	B	591	HOH	0	-0.038	-0.017	29.683	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	650	HOH	0	-0.048	-0.031	48.506	0.000	0.000	0.000	0.000	0.000	0.000
322	B	697	HOH	0	-0.046	-0.023	33.292	0.001	0.001	0.000	0.000	0.000	0.000
323	B	706	HOH	0	-0.034	-0.035	40.848	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE)