FMO DATABASE

FMODB ID: GNLZ1

Calculation Name: 1LM5-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LM5

Chain ID: A

ChEMBL ID:

UniProt ID: P15924

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2064394.054471
FMO2-HF: Nuclear repulsion	1991848.17624
FMO2-HF: Total energy	-72545.878231
FMO2-MP2: Total energy	-72758.982306

3D Structure Molmil

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:2615:ACE )

Summations of interaction energy for fragment #1(A:2615: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.
-0.217	2.025	0.391	-1.36	-1.273	-0.006

Interaction energy analysis for fragmet #1(A:2615:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.003

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	2617	SER	0	0.022	0.035	3.840	0.755	1.640	-0.006	-0.449	-0.429	0.000
4	A	2618	PRO	0	0.035	-0.001	7.146	-0.099	-0.099	0.000	0.000	0.000	0.000
5	A	2619	ILE	0	-0.023	-0.016	9.354	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	2620	ALA	0	-0.020	-0.009	12.367	0.062	0.062	0.000	0.000	0.000	0.000
7	A	2621	ALA	0	0.000	-0.008	14.886	0.048	0.048	0.000	0.000	0.000	0.000
8	A	2622	ILE	0	-0.028	-0.012	17.566	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	2623	PHE	0	0.025	0.025	20.262	0.006	0.006	0.000	0.000	0.000	0.000
10	A	2624	ASP	-1	-0.795	-0.887	22.050	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	2625	THR	0	-0.038	-0.046	24.199	0.007	0.007	0.000	0.000	0.000	0.000
12	A	2626	GLU	-1	-0.832	-0.912	26.456	-0.086	-0.086	0.000	0.000	0.000	0.000
13	A	2627	ASN	0	-0.056	-0.036	29.129	0.010	0.010	0.000	0.000	0.000	0.000
14	A	2628	LEU	0	-0.079	-0.030	27.079	0.000	0.000	0.000	0.000	0.000	0.000
15	A	2629	GLU	-1	-0.816	-0.890	26.323	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	2630	LYS	1	0.744	0.844	19.951	0.185	0.185	0.000	0.000	0.000	0.000
17	A	2631	ILE	0	0.010	0.031	22.893	0.012	0.012	0.000	0.000	0.000	0.000
18	A	2632	SER	0	-0.002	-0.032	21.561	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	2633	ILE	0	0.012	-0.012	16.785	0.003	0.003	0.000	0.000	0.000	0.000
20	A	2634	THR	0	-0.017	-0.041	21.336	0.007	0.007	0.000	0.000	0.000	0.000
21	A	2635	GLU	-1	-0.738	-0.851	24.541	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	2636	GLY	0	0.004	-0.006	24.106	0.003	0.003	0.000	0.000	0.000	0.000
23	A	2637	ILE	0	-0.091	-0.051	23.153	0.006	0.006	0.000	0.000	0.000	0.000
24	A	2638	GLU	-1	-0.957	-0.974	26.392	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	2639	ARG	1	0.766	0.859	28.291	0.099	0.099	0.000	0.000	0.000	0.000
26	A	2640	GLY	0	-0.006	0.010	29.240	0.002	0.002	0.000	0.000	0.000	0.000
27	A	2641	ILE	0	-0.021	0.000	25.304	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	2642	VAL	0	-0.047	-0.028	21.379	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	2643	ASP	-1	-0.767	-0.840	23.827	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	2644	SER	0	0.129	0.034	23.961	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	2645	ILE	0	-0.053	-0.011	22.154	0.001	0.001	0.000	0.000	0.000	0.000
32	A	2646	THR	0	-0.041	-0.057	19.010	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	2647	GLY	0	0.077	0.023	19.202	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	2648	GLN	0	0.010	-0.010	19.785	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	2649	ARG	1	0.869	0.913	17.035	0.057	0.057	0.000	0.000	0.000	0.000
36	A	2650	LEU	0	-0.016	0.001	14.950	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	2651	LEU	0	0.056	0.020	15.141	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	2652	GLU	-1	-0.789	-0.862	16.554	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	2653	ALA	0	0.005	0.002	11.371	0.026	0.026	0.000	0.000	0.000	0.000
40	A	2654	GLN	0	-0.033	0.009	11.748	0.029	0.029	0.000	0.000	0.000	0.000
41	A	2655	ALA	0	0.009	0.014	13.749	0.029	0.029	0.000	0.000	0.000	0.000
42	A	2656	CYS	0	-0.086	-0.024	12.790	0.028	0.028	0.000	0.000	0.000	0.000
43	A	2657	THR	0	-0.016	-0.050	8.955	0.047	0.047	0.000	0.000	0.000	0.000
44	A	2658	GLY	0	-0.009	-0.019	10.796	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	2659	GLY	0	-0.031	-0.004	13.426	0.002	0.002	0.000	0.000	0.000	0.000
46	A	2660	ILE	0	-0.038	-0.024	15.227	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	2661	ILE	0	-0.009	-0.005	12.291	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	2662	HIS	0	0.054	0.058	16.810	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	2663	PRO	0	0.037	0.008	18.739	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	2664	THR	0	-0.054	-0.031	19.949	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	2665	THR	0	0.069	0.024	20.749	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	2666	GLY	0	0.030	0.009	16.676	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	2667	GLN	0	-0.013	-0.008	15.903	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	2668	LYS	1	0.914	0.969	10.011	0.166	0.166	0.000	0.000	0.000	0.000
55	A	2669	LEU	0	-0.012	-0.008	16.727	0.020	0.020	0.000	0.000	0.000	0.000
56	A	2670	SER	0	0.047	0.036	19.344	0.002	0.002	0.000	0.000	0.000	0.000
57	A	2671	LEU	0	-0.007	-0.037	20.899	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	2672	GLN	0	-0.014	-0.002	23.324	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	2673	ASP	-1	-0.831	-0.923	23.750	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	2674	ALA	0	-0.054	-0.018	22.139	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	2675	VAL	0	-0.020	-0.020	24.025	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	2676	SER	0	-0.066	-0.018	27.438	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	2677	GLN	0	-0.038	-0.031	23.838	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	2678	GLY	0	0.017	0.020	27.328	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	2679	VAL	0	-0.041	-0.009	21.104	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	2680	ILE	0	-0.042	-0.003	22.111	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	2681	ASP	-1	-0.785	-0.867	25.175	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	2682	GLN	0	0.072	0.011	27.516	0.001	0.001	0.000	0.000	0.000	0.000
69	A	2683	ASP	-1	-0.877	-0.939	29.012	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	2684	MET	0	-0.021	-0.014	23.549	0.005	0.005	0.000	0.000	0.000	0.000
71	A	2685	ALA	0	0.002	-0.003	24.526	0.003	0.003	0.000	0.000	0.000	0.000
72	A	2686	THR	0	-0.061	-0.036	25.053	0.008	0.008	0.000	0.000	0.000	0.000
73	A	2687	ARG	1	0.906	0.949	24.869	0.044	0.044	0.000	0.000	0.000	0.000
74	A	2688	LEU	0	0.006	0.013	19.492	0.004	0.004	0.000	0.000	0.000	0.000
75	A	2689	LYS	1	0.903	0.967	21.084	0.008	0.008	0.000	0.000	0.000	0.000
76	A	2690	PRO	0	-0.027	-0.019	21.415	0.009	0.009	0.000	0.000	0.000	0.000
77	A	2691	ALA	0	0.051	0.033	17.097	0.013	0.013	0.000	0.000	0.000	0.000
78	A	2692	GLN	0	0.088	0.034	17.070	0.003	0.003	0.000	0.000	0.000	0.000
79	A	2693	LYS	1	0.933	0.978	18.511	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	2694	ALA	0	-0.037	-0.001	15.550	0.016	0.016	0.000	0.000	0.000	0.000
81	A	2695	PHE	0	-0.033	0.002	11.927	0.026	0.026	0.000	0.000	0.000	0.000
82	A	2696	ILE	0	-0.029	-0.024	15.948	0.014	0.014	0.000	0.000	0.000	0.000
83	A	2697	GLY	0	0.015	-0.010	19.185	0.003	0.003	0.000	0.000	0.000	0.000
84	A	2698	PHE	0	-0.088	-0.060	19.129	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	2699	NME	0	0.017	0.018	23.422	0.001	0.001	0.000	0.000	0.000	0.000
86	A	2705	ACE	0	0.056	0.017	25.276	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	2706	LYS	1	0.834	0.930	21.556	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	2707	MET	0	0.038	0.046	21.989	0.011	0.011	0.000	0.000	0.000	0.000
89	A	2708	SER	0	0.026	0.001	16.845	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	2709	ALA	0	0.029	0.000	16.312	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	2710	ALA	0	-0.003	0.008	17.010	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	2711	GLU	-1	-0.797	-0.901	18.749	0.129	0.129	0.000	0.000	0.000	0.000
93	A	2712	ALA	0	0.043	0.030	21.367	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	2713	VAL	0	-0.055	-0.021	20.074	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	2714	LYS	1	0.888	0.958	22.574	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	2715	GLU	-1	-0.921	-0.972	24.969	0.068	0.068	0.000	0.000	0.000	0.000
97	A	2716	LYS	1	0.872	0.936	26.734	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	2717	TRP	0	0.011	0.009	25.393	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	2718	LEU	0	-0.057	-0.020	19.400	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	2719	PRO	0	0.029	0.009	23.518	0.005	0.005	0.000	0.000	0.000	0.000
101	A	2720	TYR	0	0.052	0.014	19.177	0.007	0.007	0.000	0.000	0.000	0.000
102	A	2721	GLU	-1	-0.926	-0.965	19.886	0.012	0.012	0.000	0.000	0.000	0.000
103	A	2722	ALA	0	-0.047	-0.025	18.743	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	2723	GLY	0	0.067	0.020	17.390	0.002	0.002	0.000	0.000	0.000	0.000
105	A	2724	GLN	0	0.007	0.006	15.763	0.032	0.032	0.000	0.000	0.000	0.000
106	A	2725	ARG	1	0.812	0.885	14.113	0.030	0.030	0.000	0.000	0.000	0.000
107	A	2726	PHE	0	0.014	-0.002	12.704	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	2727	LEU	0	0.031	0.015	11.677	0.023	0.023	0.000	0.000	0.000	0.000
109	A	2728	GLU	-1	-0.881	-0.943	9.864	0.107	0.107	0.000	0.000	0.000	0.000
110	A	2729	PHE	0	-0.046	-0.024	8.213	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	2730	GLN	0	-0.008	-0.002	7.462	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	2731	TYR	0	-0.007	0.002	6.081	0.353	0.353	0.000	0.000	0.000	0.000
113	A	2732	LEU	0	-0.051	-0.036	4.220	0.292	0.564	0.000	-0.049	-0.224	0.000
114	A	2733	THR	0	-0.076	-0.059	3.180	-1.852	-1.251	0.142	-0.563	-0.180	-0.004
115	A	2734	GLY	0	-0.015	-0.004	2.947	-0.053	0.481	0.243	-0.355	-0.422	-0.002
116	A	2735	GLY	0	-0.005	0.013	3.774	-0.247	-0.297	0.012	0.056	-0.018	0.000
117	A	2736	LEU	0	-0.008	-0.008	6.617	-0.239	-0.239	0.000	0.000	0.000	0.000
118	A	2737	VAL	0	0.016	0.003	10.068	0.061	0.061	0.000	0.000	0.000	0.000
119	A	2738	ASP	-1	-0.822	-0.907	12.099	0.191	0.191	0.000	0.000	0.000	0.000
120	A	2739	PRO	0	-0.016	-0.021	15.421	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	2740	GLU	-1	-0.920	-0.948	17.696	0.103	0.103	0.000	0.000	0.000	0.000
122	A	2741	VAL	0	0.008	0.025	15.374	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	2742	HIS	0	-0.061	-0.014	13.188	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	2743	GLY	0	-0.030	-0.028	12.293	0.018	0.018	0.000	0.000	0.000	0.000
125	A	2744	ARG	1	0.815	0.906	6.586	-0.547	-0.547	0.000	0.000	0.000	0.000
126	A	2745	ILE	0	-0.007	0.009	10.093	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	2746	SER	0	0.024	0.015	9.854	0.134	0.134	0.000	0.000	0.000	0.000
128	A	2747	THR	0	0.029	-0.008	9.544	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	2748	GLU	-1	-0.920	-0.952	11.861	0.237	0.237	0.000	0.000	0.000	0.000
130	A	2749	GLU	-1	-0.725	-0.849	14.231	0.215	0.215	0.000	0.000	0.000	0.000
131	A	2750	ALA	0	-0.012	-0.007	13.200	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	2751	ILE	0	-0.027	-0.026	15.194	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	2752	ARG	1	0.790	0.879	17.654	-0.247	-0.247	0.000	0.000	0.000	0.000
134	A	2753	LYS	1	0.822	0.913	17.432	-0.250	-0.250	0.000	0.000	0.000	0.000
135	A	2754	GLY	0	0.003	0.018	19.876	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	2755	PHE	0	-0.086	-0.048	14.842	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	2756	ILE	0	-0.032	-0.024	13.367	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	2757	ASP	-1	-0.783	-0.879	17.615	0.142	0.142	0.000	0.000	0.000	0.000
139	A	2758	GLY	0	0.070	0.011	17.687	0.019	0.019	0.000	0.000	0.000	0.000
140	A	2759	ARG	1	0.918	0.959	17.737	-0.092	-0.092	0.000	0.000	0.000	0.000
141	A	2760	ALA	0	0.002	-0.015	16.191	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	2761	ALA	0	0.014	0.024	13.591	0.013	0.013	0.000	0.000	0.000	0.000
143	A	2762	GLN	0	-0.024	-0.013	13.111	0.020	0.020	0.000	0.000	0.000	0.000
144	A	2763	ARG	1	0.967	0.984	14.340	-0.117	-0.117	0.000	0.000	0.000	0.000
145	A	2764	LEU	0	-0.003	0.002	10.154	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	2765	GLN	0	0.024	0.014	9.475	0.028	0.028	0.000	0.000	0.000	0.000
147	A	2766	ASP	-1	-0.793	-0.832	10.280	0.024	0.024	0.000	0.000	0.000	0.000
148	A	2767	THR	0	-0.052	-0.046	7.280	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	2768	SER	0	-0.117	-0.079	10.707	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	2769	SER	0	-0.041	-0.030	13.912	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	2770	TYR	0	-0.065	-0.046	9.108	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	2771	ALA	0	0.045	0.024	14.563	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	2772	LYS	1	0.882	0.946	16.362	0.089	0.089	0.000	0.000	0.000	0.000
154	A	2773	ILE	0	-0.026	-0.031	14.989	0.006	0.006	0.000	0.000	0.000	0.000
155	A	2774	LEU	0	-0.005	0.020	14.717	0.004	0.004	0.000	0.000	0.000	0.000
156	A	2775	THR	0	-0.013	0.001	18.983	0.006	0.006	0.000	0.000	0.000	0.000
157	A	2776	CYS	0	-0.066	-0.019	18.660	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	2777	PRO	0	0.075	0.042	19.498	0.015	0.015	0.000	0.000	0.000	0.000
159	A	2778	LYS	1	0.954	0.998	21.903	0.175	0.175	0.000	0.000	0.000	0.000
160	A	2779	THR	0	0.009	-0.015	21.973	0.014	0.014	0.000	0.000	0.000	0.000
161	A	2780	LYS	1	0.880	0.961	23.815	0.116	0.116	0.000	0.000	0.000	0.000
162	A	2781	LEU	0	-0.014	0.005	22.714	0.011	0.011	0.000	0.000	0.000	0.000
163	A	2782	LYS	1	0.911	0.956	21.558	0.063	0.063	0.000	0.000	0.000	0.000
164	A	2783	ILE	0	-0.038	-0.028	16.029	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2784	SER	0	0.028	0.019	13.518	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	2785	TYR	0	0.092	0.036	8.701	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	2786	LYS	1	1.016	1.022	6.630	0.572	0.572	0.000	0.000	0.000	0.000
168	A	2787	ASP	-1	-0.840	-0.916	10.182	-0.258	-0.258	0.000	0.000	0.000	0.000
169	A	2788	ALA	0	-0.004	-0.012	12.714	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	2789	ILE	0	0.010	0.007	6.385	0.007	0.007	0.000	0.000	0.000	0.000
171	A	2790	ASN	0	-0.047	-0.014	10.333	-0.124	-0.124	0.000	0.000	0.000	0.000
172	A	2791	ARG	1	0.878	0.930	11.892	0.239	0.239	0.000	0.000	0.000	0.000
173	A	2792	SER	0	-0.067	-0.012	11.860	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	2793	MET	0	0.028	0.015	13.994	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	2794	VAL	0	-0.054	-0.019	12.060	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	2795	GLU	-1	-0.763	-0.819	14.757	-0.172	-0.172	0.000	0.000	0.000	0.000
177	A	2796	ASP	-1	-0.889	-0.968	17.212	-0.213	-0.213	0.000	0.000	0.000	0.000
178	A	2797	ILE	0	-0.004	0.016	15.932	0.010	0.010	0.000	0.000	0.000	0.000
179	A	2798	THR	0	0.009	-0.037	17.249	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	2799	GLY	0	-0.045	-0.012	13.827	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	2800	LEU	0	-0.063	-0.032	12.579	-0.114	-0.114	0.000	0.000	0.000	0.000
182	A	2801	ARG	1	0.866	0.951	8.107	1.117	1.117	0.000	0.000	0.000	0.000
183	A	2802	LEU	0	0.035	0.009	13.058	0.050	0.050	0.000	0.000	0.000	0.000
184	A	2803	LEU	0	-0.003	-0.019	15.293	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	2804	GLU	-1	-0.819	-0.893	17.267	-0.169	-0.169	0.000	0.000	0.000	0.000
186	A	2805	ALA	0	-0.050	-0.037	20.735	0.000	0.000	0.000	0.000	0.000	0.000
187	A	2806	ALA	0	0.009	0.008	23.433	0.002	0.002	0.000	0.000	0.000	0.000
188	A	2807	SER	0	0.035	0.008	27.019	0.002	0.002	0.000	0.000	0.000	0.000
189	A	2808	VAL	0	-0.035	-0.016	30.087	0.005	0.005	0.000	0.000	0.000	0.000
190	A	2809	SER	0	-0.038	-0.044	27.665	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	2810	SER	0	0.048	0.012	25.855	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2811	LYS	1	0.818	0.916	26.938	0.081	0.081	0.000	0.000	0.000	0.000
193	A	2812	NME	0	0.052	0.033	28.804	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2615:ACE )