FMO DATABASE

FMODB ID: P4L3N

Calculation Name: 1L7M-B-Xray28

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 1L7M

Chain ID: B

ChEMBL ID:

UniProt ID: Q58989

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	224
LigandCharge	MG2=2,PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2572907.531474
FMO2-HF: Nuclear repulsion	2489322.904844
FMO2-HF: Total energy	-83584.62663
FMO2-MP2: Total energy	-83829.16419

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(B:501:ACE)

Summations of interaction energy for fragment #1(B:501: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.
0.572	1.929	-0.014	-0.724	-0.62	-0.002

Interaction energy analysis for fragmet #1(B:501:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.024

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	B	503	LYS	1	0.846	0.947	3.837	0.350	1.707	-0.014	-0.724	-0.620	-0.002
4	B	504	LYS	1	0.958	1.005	6.091	0.165	0.165	0.000	0.000	0.000	0.000
5	B	505	LYS	1	0.926	0.949	9.640	0.585	0.585	0.000	0.000	0.000	0.000
6	B	506	LYS	1	0.913	0.961	11.615	0.027	0.027	0.000	0.000	0.000	0.000
7	B	507	LEU	0	-0.004	0.002	14.812	-0.010	-0.010	0.000	0.000	0.000	0.000
8	B	508	ILE	0	-0.023	-0.011	16.302	0.014	0.014	0.000	0.000	0.000	0.000
9	B	509	LEU	0	-0.019	-0.008	20.165	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	510	PHE	0	0.009	-0.003	21.641	0.008	0.008	0.000	0.000	0.000	0.000
11	B	511	ASP	-1	-0.781	-0.896	26.380	-0.023	-0.023	0.000	0.000	0.000	0.000
12	B	512	PHE	0	-0.068	-0.059	29.774	0.002	0.002	0.000	0.000	0.000	0.000
13	B	513	ASP	-1	-0.780	-0.878	31.744	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	514	SER	0	0.018	0.030	34.687	0.001	0.001	0.000	0.000	0.000	0.000
15	B	515	THR	0	0.020	0.014	28.674	0.004	0.004	0.000	0.000	0.000	0.000
16	B	516	LEU	0	-0.028	-0.011	25.734	0.004	0.004	0.000	0.000	0.000	0.000
17	B	517	VAL	0	-0.078	-0.020	29.639	0.003	0.003	0.000	0.000	0.000	0.000
18	B	518	ASN	0	-0.021	-0.024	33.026	0.001	0.001	0.000	0.000	0.000	0.000
19	B	519	ASN	0	-0.045	-0.027	35.861	0.001	0.001	0.000	0.000	0.000	0.000
20	B	520	GLU	-1	-0.789	-0.883	37.356	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	521	THR	0	-0.059	-0.074	37.590	0.000	0.000	0.000	0.000	0.000	0.000
22	B	522	ILE	0	-0.031	-0.029	40.230	0.000	0.000	0.000	0.000	0.000	0.000
23	B	523	ASP	-1	-0.762	-0.890	43.034	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	524	GLU	-1	-0.825	-0.893	41.530	0.000	0.000	0.000	0.000	0.000	0.000
25	B	525	ILE	0	-0.021	-0.035	42.454	0.000	0.000	0.000	0.000	0.000	0.000
26	B	526	ALA	0	0.020	0.015	46.074	0.000	0.000	0.000	0.000	0.000	0.000
27	B	527	ARG	1	0.900	0.967	48.134	0.002	0.002	0.000	0.000	0.000	0.000
28	B	528	GLU	-1	-0.927	-0.961	48.077	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	529	ALA	0	-0.043	-0.024	50.682	0.000	0.000	0.000	0.000	0.000	0.000
30	B	530	GLY	0	-0.036	0.000	52.511	0.000	0.000	0.000	0.000	0.000	0.000
31	B	531	VAL	0	0.034	0.017	51.210	0.000	0.000	0.000	0.000	0.000	0.000
32	B	532	GLU	-1	-0.890	-0.962	48.513	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	533	GLU	-1	-0.963	-0.982	50.199	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	534	GLU	-1	-0.871	-0.938	51.740	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	535	VAL	0	0.009	-0.007	46.808	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	536	LYS	1	0.979	0.996	46.372	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	537	LYS	1	0.918	0.972	47.073	0.003	0.003	0.000	0.000	0.000	0.000
38	B	538	ILE	0	0.008	-0.002	47.135	0.000	0.000	0.000	0.000	0.000	0.000
39	B	539	THR	0	0.014	-0.003	42.280	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	540	LYS	1	0.857	0.941	43.500	0.001	0.001	0.000	0.000	0.000	0.000
41	B	541	GLU	-1	-0.871	-0.947	44.359	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	542	ALA	0	-0.007	0.003	43.056	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	543	MET	0	-0.003	0.002	38.797	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	544	GLU	-1	-0.919	-0.969	40.218	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	545	GLY	0	-0.003	-0.017	42.548	0.000	0.000	0.000	0.000	0.000	0.000
46	B	546	LYS	1	0.867	0.957	43.026	0.007	0.007	0.000	0.000	0.000	0.000
47	B	547	LEU	0	-0.080	-0.045	45.773	0.000	0.000	0.000	0.000	0.000	0.000
48	B	548	ASN	0	-0.004	-0.009	44.610	0.000	0.000	0.000	0.000	0.000	0.000
49	B	549	PHE	0	0.023	-0.008	39.564	0.001	0.001	0.000	0.000	0.000	0.000
50	B	550	GLU	-1	-0.753	-0.857	42.823	-0.027	-0.027	0.000	0.000	0.000	0.000
51	B	551	GLN	0	-0.024	-0.016	43.970	0.002	0.002	0.000	0.000	0.000	0.000
52	B	552	SER	0	-0.029	-0.019	44.473	0.001	0.001	0.000	0.000	0.000	0.000
53	B	553	LEU	0	-0.009	0.002	41.136	0.001	0.001	0.000	0.000	0.000	0.000
54	B	554	ARG	1	0.841	0.910	45.060	0.026	0.026	0.000	0.000	0.000	0.000
55	B	555	LYS	1	0.932	0.968	47.700	0.011	0.011	0.000	0.000	0.000	0.000
56	B	556	ARG	1	0.855	0.930	42.528	0.014	0.014	0.000	0.000	0.000	0.000
57	B	557	VAL	0	0.012	-0.001	44.823	0.001	0.001	0.000	0.000	0.000	0.000
58	B	558	SER	0	-0.044	-0.023	48.032	0.001	0.001	0.000	0.000	0.000	0.000
59	B	559	LEU	0	-0.067	-0.023	51.353	0.000	0.000	0.000	0.000	0.000	0.000
60	B	560	LEU	0	-0.061	-0.024	46.725	0.001	0.001	0.000	0.000	0.000	0.000
61	B	561	LYS	1	0.934	0.967	51.123	0.013	0.013	0.000	0.000	0.000	0.000
62	B	562	ASP	-1	-0.925	-0.963	53.265	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	563	LEU	0	-0.029	0.000	48.709	0.001	0.001	0.000	0.000	0.000	0.000
64	B	564	PRO	0	-0.017	-0.020	50.980	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	565	ILE	0	0.088	0.028	44.778	0.000	0.000	0.000	0.000	0.000	0.000
66	B	566	GLU	-1	-0.938	-0.975	46.933	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	567	LYS	1	0.943	0.968	47.920	0.007	0.007	0.000	0.000	0.000	0.000
68	B	568	VAL	0	0.036	0.027	43.599	0.001	0.001	0.000	0.000	0.000	0.000
69	B	569	GLU	-1	-0.900	-0.970	41.487	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	570	LYS	1	0.893	0.961	43.351	0.004	0.004	0.000	0.000	0.000	0.000
71	B	571	ALA	0	0.013	0.005	44.422	0.001	0.001	0.000	0.000	0.000	0.000
72	B	572	ILE	0	-0.004	-0.006	38.568	0.001	0.001	0.000	0.000	0.000	0.000
73	B	573	LYS	1	0.867	0.929	39.338	0.008	0.008	0.000	0.000	0.000	0.000
74	B	574	ARG	1	0.800	0.905	40.233	0.004	0.004	0.000	0.000	0.000	0.000
75	B	575	ILE	0	-0.038	-0.004	35.318	0.001	0.001	0.000	0.000	0.000	0.000
76	B	576	THR	0	-0.030	-0.007	35.300	0.001	0.001	0.000	0.000	0.000	0.000
77	B	577	PRO	0	-0.013	-0.019	29.843	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	578	THR	0	-0.029	-0.027	29.938	0.003	0.003	0.000	0.000	0.000	0.000
79	B	579	GLU	-1	-0.887	-0.943	29.669	0.040	0.040	0.000	0.000	0.000	0.000
80	B	580	GLY	0	0.063	0.023	26.441	0.000	0.000	0.000	0.000	0.000	0.000
81	B	581	ALA	0	-0.003	0.011	24.750	0.003	0.003	0.000	0.000	0.000	0.000
82	B	582	GLU	-1	-0.898	-0.957	23.437	0.014	0.014	0.000	0.000	0.000	0.000
83	B	583	GLU	-1	-0.892	-0.953	21.359	0.083	0.083	0.000	0.000	0.000	0.000
84	B	584	THR	0	0.019	-0.012	20.106	0.011	0.011	0.000	0.000	0.000	0.000
85	B	585	ILE	0	-0.005	0.007	19.129	0.000	0.000	0.000	0.000	0.000	0.000
86	B	586	LYS	1	0.911	0.954	18.028	-0.016	-0.016	0.000	0.000	0.000	0.000
87	B	587	GLU	-1	-0.789	-0.874	14.210	0.201	0.201	0.000	0.000	0.000	0.000
88	B	588	LEU	0	-0.012	-0.014	14.275	0.010	0.010	0.000	0.000	0.000	0.000
89	B	589	LYS	1	0.835	0.900	13.686	0.057	0.057	0.000	0.000	0.000	0.000
90	B	590	ASN	0	-0.051	-0.001	11.742	-0.032	-0.032	0.000	0.000	0.000	0.000
91	B	591	ARG	1	0.734	0.872	9.568	-0.096	-0.096	0.000	0.000	0.000	0.000
92	B	592	GLY	0	-0.032	-0.022	9.098	-0.069	-0.069	0.000	0.000	0.000	0.000
93	B	593	TYR	0	-0.117	-0.107	10.335	-0.074	-0.074	0.000	0.000	0.000	0.000
94	B	594	VAL	0	0.039	0.041	13.459	0.009	0.009	0.000	0.000	0.000	0.000
95	B	595	VAL	0	-0.026	-0.004	16.727	0.018	0.018	0.000	0.000	0.000	0.000
96	B	596	ALA	0	0.012	-0.008	19.857	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	597	VAL	0	-0.002	0.019	23.449	0.008	0.008	0.000	0.000	0.000	0.000
98	B	598	VAL	0	0.000	-0.008	26.958	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	599	SER	0	0.027	0.003	29.637	0.005	0.005	0.000	0.000	0.000	0.000
100	B	600	GLY	0	0.037	0.015	33.141	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	601	GLY	0	0.043	0.028	35.996	0.002	0.002	0.000	0.000	0.000	0.000
102	B	602	PHE	0	0.008	-0.029	37.640	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	603	ASP	-1	-0.804	-0.903	34.839	-0.037	-0.037	0.000	0.000	0.000	0.000
104	B	604	ILE	0	-0.082	-0.030	35.659	0.000	0.000	0.000	0.000	0.000	0.000
105	B	605	ALA	0	-0.024	-0.013	36.444	0.002	0.002	0.000	0.000	0.000	0.000
106	B	606	VAL	0	0.018	-0.002	30.874	0.001	0.001	0.000	0.000	0.000	0.000
107	B	607	ASN	0	0.012	0.002	31.155	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	608	LYS	1	0.915	0.955	31.104	0.014	0.014	0.000	0.000	0.000	0.000
109	B	609	ILE	0	0.000	0.005	28.748	0.001	0.001	0.000	0.000	0.000	0.000
110	B	610	LYS	1	1.001	1.018	25.990	0.066	0.066	0.000	0.000	0.000	0.000
111	B	611	GLU	-1	-0.920	-0.959	25.978	-0.046	-0.046	0.000	0.000	0.000	0.000
112	B	612	LYS	1	0.859	0.933	26.562	0.008	0.008	0.000	0.000	0.000	0.000
113	B	613	LEU	0	0.017	0.000	24.717	0.005	0.005	0.000	0.000	0.000	0.000
114	B	614	GLY	0	-0.015	0.008	22.215	0.004	0.004	0.000	0.000	0.000	0.000
115	B	615	LEU	0	-0.035	-0.028	21.135	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	616	ASP	-1	-0.810	-0.899	18.359	-0.115	-0.115	0.000	0.000	0.000	0.000
117	B	617	TYR	0	-0.110	-0.090	20.424	0.005	0.005	0.000	0.000	0.000	0.000
118	B	618	ALA	0	-0.001	-0.016	24.647	0.008	0.008	0.000	0.000	0.000	0.000
119	B	619	PHE	0	-0.025	-0.001	26.520	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	620	ALA	0	0.016	0.002	30.897	0.003	0.003	0.000	0.000	0.000	0.000
121	B	621	ASN	0	-0.015	0.004	34.353	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	622	ARG	1	0.973	0.985	37.984	0.036	0.036	0.000	0.000	0.000	0.000
123	B	623	LEU	0	0.020	0.007	40.440	0.001	0.001	0.000	0.000	0.000	0.000
124	B	624	ILE	0	-0.030	-0.011	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	625	VAL	0	0.005	-0.002	45.583	0.002	0.002	0.000	0.000	0.000	0.000
126	B	626	LYS	1	0.948	0.969	48.320	0.016	0.016	0.000	0.000	0.000	0.000
127	B	627	ASP	-1	-0.882	-0.934	51.742	-0.015	-0.015	0.000	0.000	0.000	0.000
128	B	628	GLY	0	-0.027	-0.019	50.494	0.001	0.001	0.000	0.000	0.000	0.000
129	B	629	LYS	1	0.922	0.966	51.229	0.013	0.013	0.000	0.000	0.000	0.000
130	B	630	LEU	0	0.039	0.035	46.261	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	631	THR	0	-0.004	-0.012	49.785	0.001	0.001	0.000	0.000	0.000	0.000
132	B	632	GLY	0	0.031	0.015	49.980	0.001	0.001	0.000	0.000	0.000	0.000
133	B	633	ASH	0	-0.078	-0.080	47.629	0.000	0.000	0.000	0.000	0.000	0.000
134	B	634	VAL	0	-0.006	-0.009	42.393	0.000	0.000	0.000	0.000	0.000	0.000
135	B	635	GLU	-1	-0.831	-0.870	42.878	-0.028	-0.028	0.000	0.000	0.000	0.000
136	B	636	GLY	0	-0.019	-0.028	38.963	0.000	0.000	0.000	0.000	0.000	0.000
137	B	637	GLU	-1	-0.892	-0.934	35.147	-0.045	-0.045	0.000	0.000	0.000	0.000
138	B	638	VAL	0	-0.041	-0.018	33.751	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	639	LEU	0	-0.033	-0.012	36.162	0.004	0.004	0.000	0.000	0.000	0.000
140	B	640	LYS	1	1.088	1.034	38.716	0.043	0.043	0.000	0.000	0.000	0.000
141	B	641	GLU	-1	-0.914	-0.946	38.274	-0.031	-0.031	0.000	0.000	0.000	0.000
142	B	642	ASN	0	-0.053	-0.056	33.155	0.003	0.003	0.000	0.000	0.000	0.000
143	B	643	ALA	0	-0.030	-0.003	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	644	LYS	1	0.862	0.920	30.777	0.023	0.023	0.000	0.000	0.000	0.000
145	B	645	GLY	0	0.004	0.007	29.723	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	646	GLU	-1	-0.933	-0.958	29.386	-0.063	-0.063	0.000	0.000	0.000	0.000
147	B	647	ILE	0	0.000	-0.005	27.692	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	648	LEU	0	-0.011	-0.003	24.393	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	649	GLU	-1	-0.907	-0.964	24.734	-0.086	-0.086	0.000	0.000	0.000	0.000
150	B	650	LYS	1	0.896	0.961	25.444	0.080	0.080	0.000	0.000	0.000	0.000
151	B	651	ILE	0	-0.036	-0.022	21.472	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	652	ALA	0	0.034	0.016	20.712	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	653	LYS	1	0.921	0.959	20.685	0.096	0.096	0.000	0.000	0.000	0.000
154	B	654	ILE	0	-0.053	-0.023	21.437	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	655	GLU	-1	-0.829	-0.901	17.309	-0.240	-0.240	0.000	0.000	0.000	0.000
156	B	656	GLY	0	-0.037	0.009	16.869	-0.041	-0.041	0.000	0.000	0.000	0.000
157	B	657	ILE	0	-0.074	-0.028	15.245	-0.029	-0.029	0.000	0.000	0.000	0.000
158	B	658	ASN	0	0.025	0.012	17.510	0.042	0.042	0.000	0.000	0.000	0.000
159	B	659	LEU	0	0.071	0.021	19.397	0.004	0.004	0.000	0.000	0.000	0.000
160	B	660	GLU	-1	-0.941	-0.943	18.209	-0.110	-0.110	0.000	0.000	0.000	0.000
161	B	661	ASP	-1	-0.946	-0.981	15.731	-0.162	-0.162	0.000	0.000	0.000	0.000
162	B	662	THR	0	-0.045	-0.052	17.450	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	663	VAL	0	-0.005	-0.005	18.848	0.012	0.012	0.000	0.000	0.000	0.000
164	B	664	ALA	0	-0.003	0.004	21.626	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	665	VAL	0	-0.021	-0.007	23.807	0.007	0.007	0.000	0.000	0.000	0.000
166	B	666	GLY	0	0.004	-0.013	26.587	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	667	ASP	-1	-0.801	-0.902	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	668	GLY	0	0.076	0.027	33.723	0.002	0.002	0.000	0.000	0.000	0.000
169	B	669	ALA	0	0.013	-0.006	35.604	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	670	ASN	0	-0.019	-0.005	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	671	ASP	-1	-0.713	-0.849	31.533	-0.025	-0.025	0.000	0.000	0.000	0.000
172	B	672	ILE	0	-0.013	-0.009	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	673	SER	0	-0.039	-0.017	32.983	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	674	MET	0	0.031	0.023	27.481	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	675	PHE	0	0.040	0.001	28.199	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	676	LYS	1	0.871	0.932	28.947	0.028	0.028	0.000	0.000	0.000	0.000
177	B	677	LYS	1	0.876	0.947	27.404	0.057	0.057	0.000	0.000	0.000	0.000
178	B	678	ALA	0	0.000	0.017	24.355	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	679	GLY	0	-0.004	0.011	21.891	0.005	0.005	0.000	0.000	0.000	0.000
180	B	680	LEU	0	-0.059	-0.011	20.781	0.009	0.009	0.000	0.000	0.000	0.000
181	B	681	LYS	1	0.850	0.932	23.468	0.026	0.026	0.000	0.000	0.000	0.000
182	B	682	ILE	0	0.038	0.016	22.709	0.007	0.007	0.000	0.000	0.000	0.000
183	B	683	ALA	0	-0.005	-0.005	27.160	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	684	PHE	0	-0.007	-0.021	28.633	0.006	0.006	0.000	0.000	0.000	0.000
185	B	685	CYS	0	-0.043	-0.012	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	686	ALA	0	0.012	0.028	33.491	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	687	LYS	1	0.933	0.966	35.463	0.003	0.003	0.000	0.000	0.000	0.000
188	B	688	PRO	0	-0.006	-0.027	37.571	0.000	0.000	0.000	0.000	0.000	0.000
189	B	689	ILE	0	0.031	0.027	38.787	0.000	0.000	0.000	0.000	0.000	0.000
190	B	690	LEU	0	-0.023	0.007	32.046	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	691	LYS	1	0.940	0.959	34.205	-0.009	-0.009	0.000	0.000	0.000	0.000
192	B	692	GLU	-1	-0.994	-0.982	34.828	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	693	LYS	1	0.886	0.934	33.697	0.015	0.015	0.000	0.000	0.000	0.000
194	B	694	ALA	0	-0.038	-0.008	30.368	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	695	ASP	-1	-0.823	-0.892	26.434	-0.009	-0.009	0.000	0.000	0.000	0.000
196	B	696	ILE	0	-0.054	-0.032	25.180	0.006	0.006	0.000	0.000	0.000	0.000
197	B	697	CYS	0	-0.023	0.003	28.535	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	698	ILE	0	-0.022	-0.002	25.989	0.005	0.005	0.000	0.000	0.000	0.000
199	B	699	GLU	-1	-0.858	-0.956	30.599	0.012	0.012	0.000	0.000	0.000	0.000
200	B	700	LYS	1	0.894	0.964	30.774	-0.046	-0.046	0.000	0.000	0.000	0.000
201	B	701	ARG	1	0.876	0.909	31.073	-0.011	-0.011	0.000	0.000	0.000	0.000
202	B	702	ASP	-1	-0.782	-0.886	27.283	0.050	0.050	0.000	0.000	0.000	0.000
203	B	703	LEU	0	-0.002	-0.006	25.171	0.002	0.002	0.000	0.000	0.000	0.000
204	B	704	ARG	1	0.852	0.933	23.001	-0.061	-0.061	0.000	0.000	0.000	0.000
205	B	705	GLU	-1	-0.962	-0.989	22.959	0.068	0.068	0.000	0.000	0.000	0.000
206	B	706	ILE	0	-0.008	-0.014	21.226	0.002	0.002	0.000	0.000	0.000	0.000
207	B	707	LEU	0	-0.033	-0.015	17.656	0.001	0.001	0.000	0.000	0.000	0.000
208	B	708	LYS	1	0.884	0.947	18.658	-0.061	-0.061	0.000	0.000	0.000	0.000
209	B	709	TYR	0	-0.009	0.001	20.315	0.007	0.007	0.000	0.000	0.000	0.000
210	B	710	ILE	0	-0.027	0.008	15.610	-0.013	-0.013	0.000	0.000	0.000	0.000
211	B	711	LYS	0	0.184	0.136	10.930	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	230	PO4	-2	-1.714	-1.837	43.772	-0.051	-0.051	0.000	0.000	0.000	0.000
213	B	220	PO4	-2	-1.212	-1.552	75.664	-0.017	-0.017	0.000	0.000	0.000	0.000
214	B	221	MG2	2	1.181	1.588	77.209	0.017	0.017	0.000	0.000	0.000	0.000
215	A	807	HOH	0	-0.021	-0.020	54.647	0.000	0.000	0.000	0.000	0.000	0.000
216	A	815	HOH	0	-0.073	-0.044	47.481	0.001	0.001	0.000	0.000	0.000	0.000
217	A	871	HOH	0	0.037	0.025	41.618	0.001	0.001	0.000	0.000	0.000	0.000
218	A	968	HOH	0	0.041	0.035	51.295	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1035	HOH	0	-0.030	-0.015	52.884	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1100	HOH	0	-0.031	-0.021	38.151	0.000	0.000	0.000	0.000	0.000	0.000
221	B	857	HOH	0	-0.054	-0.038	79.209	0.000	0.000	0.000	0.000	0.000	0.000
222	B	901	HOH	0	-0.010	-0.013	55.142	0.000	0.000	0.000	0.000	0.000	0.000
223	B	904	HOH	0	-0.024	-0.013	52.845	0.000	0.000	0.000	0.000	0.000	0.000
224	B	960	HOH	0	0.085	0.002	75.737	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:501:ACE)