FMO DATABASE

FMODB ID: 98192

Calculation Name: 1LM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LM5

Chain ID: A

ChEMBL ID:

UniProt ID: P15924

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046410.463462
FMO2-HF: Nuclear repulsion	1974206.458524
FMO2-HF: Total energy	-72204.004939
FMO2-MP2: Total energy	-72416.035661

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:2616:SER)

Summations of interaction energy for fragment #1(A:2616:SER)

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.
-18.711	-11.91	9.528	-6.939	-9.387	-0.045

Interaction energy analysis for fragmet #1(A:2616:SER)

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 : -0.014

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	2618	PRO	0	0.026	-0.006	2.092	-8.972	-6.935	3.616	-3.010	-2.642	-0.023
4	A	2619	ILE	0	-0.017	-0.016	4.534	1.160	1.267	-0.001	-0.006	-0.099	0.000
5	A	2620	ALA	0	-0.025	-0.012	6.532	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	2621	ALA	0	-0.004	-0.012	9.294	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	2622	ILE	0	-0.017	-0.003	11.475	0.015	0.015	0.000	0.000	0.000	0.000
8	A	2623	PHE	0	0.027	0.025	14.159	0.030	0.030	0.000	0.000	0.000	0.000
9	A	2624	ASP	-1	-0.795	-0.886	15.904	0.018	0.018	0.000	0.000	0.000	0.000
10	A	2625	THR	0	-0.031	-0.042	18.259	0.015	0.015	0.000	0.000	0.000	0.000
11	A	2626	GLU	-1	-0.833	-0.913	20.448	0.028	0.028	0.000	0.000	0.000	0.000
12	A	2627	ASN	0	-0.055	-0.036	22.998	0.003	0.003	0.000	0.000	0.000	0.000
13	A	2628	LEU	0	-0.077	-0.030	21.155	0.009	0.009	0.000	0.000	0.000	0.000
14	A	2629	GLU	-1	-0.818	-0.890	20.448	0.045	0.045	0.000	0.000	0.000	0.000
15	A	2630	LYS	1	0.739	0.837	14.320	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	2631	ILE	0	0.004	0.030	16.807	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	2632	SER	0	-0.004	-0.030	15.860	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	2633	ILE	0	0.013	-0.009	11.422	0.016	0.016	0.000	0.000	0.000	0.000
19	A	2634	THR	0	-0.023	-0.043	15.794	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	2635	GLU	-1	-0.737	-0.850	19.252	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	2636	GLY	0	0.000	-0.009	18.318	0.021	0.021	0.000	0.000	0.000	0.000
22	A	2637	ILE	0	-0.095	-0.056	18.246	0.001	0.001	0.000	0.000	0.000	0.000
23	A	2638	GLU	-1	-0.955	-0.972	20.993	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	2639	ARG	1	0.773	0.864	22.261	0.025	0.025	0.000	0.000	0.000	0.000
25	A	2640	GLY	0	-0.008	0.008	23.640	0.013	0.013	0.000	0.000	0.000	0.000
26	A	2641	ILE	0	-0.022	0.000	19.445	0.000	0.000	0.000	0.000	0.000	0.000
27	A	2642	VAL	0	-0.038	-0.024	16.033	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	2643	ASP	-1	-0.765	-0.838	18.859	-0.265	-0.265	0.000	0.000	0.000	0.000
29	A	2644	SER	0	0.126	0.032	19.136	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	2645	ILE	0	-0.058	-0.014	18.606	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	2646	THR	0	-0.047	-0.062	14.446	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	2647	GLY	0	0.080	0.027	14.749	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	2648	GLN	0	0.017	-0.007	15.226	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	2649	ARG	1	0.866	0.917	13.740	0.401	0.401	0.000	0.000	0.000	0.000
35	A	2650	LEU	0	-0.014	0.001	9.846	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	2651	LEU	0	0.052	0.018	10.862	-0.191	-0.191	0.000	0.000	0.000	0.000
37	A	2652	GLU	-1	-0.789	-0.864	13.171	-0.713	-0.713	0.000	0.000	0.000	0.000
38	A	2653	ALA	0	-0.008	-0.004	8.142	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	2654	GLN	0	-0.020	0.015	9.182	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	2655	ALA	0	0.014	0.015	10.450	0.035	0.035	0.000	0.000	0.000	0.000
41	A	2656	CYS	0	-0.091	-0.026	11.644	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	2657	THR	0	-0.015	-0.052	7.494	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	2658	GLY	0	-0.003	-0.016	9.644	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	2659	GLY	0	-0.024	-0.001	12.286	0.173	0.173	0.000	0.000	0.000	0.000
45	A	2660	ILE	0	-0.044	-0.023	12.302	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	2661	ILE	0	-0.017	-0.007	8.301	0.004	0.004	0.000	0.000	0.000	0.000
47	A	2662	HIS	0	0.071	0.064	12.789	0.038	0.038	0.000	0.000	0.000	0.000
48	A	2663	PRO	0	0.036	0.008	13.966	0.017	0.017	0.000	0.000	0.000	0.000
49	A	2664	THR	0	-0.055	-0.031	14.784	0.069	0.069	0.000	0.000	0.000	0.000
50	A	2665	THR	0	0.071	0.024	16.704	0.029	0.029	0.000	0.000	0.000	0.000
51	A	2666	GLY	0	0.036	0.014	12.841	0.045	0.045	0.000	0.000	0.000	0.000
52	A	2667	GLN	0	-0.020	-0.010	12.983	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	2668	LYS	1	0.916	0.967	8.419	1.123	1.123	0.000	0.000	0.000	0.000
54	A	2669	LEU	0	-0.020	-0.009	14.490	0.066	0.066	0.000	0.000	0.000	0.000
55	A	2670	SER	0	0.041	0.036	16.908	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	2671	LEU	0	-0.005	-0.036	18.126	0.020	0.020	0.000	0.000	0.000	0.000
57	A	2672	GLN	0	-0.014	-0.002	20.500	0.014	0.014	0.000	0.000	0.000	0.000
58	A	2673	ASP	-1	-0.837	-0.924	21.276	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	2674	ALA	0	-0.054	-0.020	18.676	0.017	0.017	0.000	0.000	0.000	0.000
60	A	2675	VAL	0	-0.011	-0.016	20.412	0.016	0.016	0.000	0.000	0.000	0.000
61	A	2676	SER	0	-0.064	-0.020	23.566	0.022	0.022	0.000	0.000	0.000	0.000
62	A	2677	GLN	0	-0.038	-0.029	20.830	0.021	0.021	0.000	0.000	0.000	0.000
63	A	2678	GLY	0	0.014	0.018	22.909	0.013	0.013	0.000	0.000	0.000	0.000
64	A	2679	VAL	0	-0.044	-0.011	16.541	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	2680	ILE	0	-0.043	-0.003	17.956	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	2681	ASP	-1	-0.779	-0.866	20.669	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	2682	GLN	0	0.077	0.011	23.521	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	2683	ASP	-1	-0.878	-0.938	25.532	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	2684	MET	0	-0.022	-0.015	19.086	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	2685	ALA	0	0.002	-0.002	21.222	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	2686	THR	0	-0.074	-0.042	22.244	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	2687	ARG	1	0.908	0.949	21.859	0.261	0.261	0.000	0.000	0.000	0.000
73	A	2688	LEU	0	0.014	0.014	16.403	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	2689	LYS	1	0.901	0.966	19.003	0.243	0.243	0.000	0.000	0.000	0.000
75	A	2690	PRO	0	-0.019	-0.016	20.136	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	2691	ALA	0	0.050	0.034	15.132	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	2692	GLN	0	0.083	0.037	15.946	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	2693	LYS	1	0.938	0.980	17.445	0.311	0.311	0.000	0.000	0.000	0.000
79	A	2694	ALA	0	-0.042	0.000	14.984	0.017	0.017	0.000	0.000	0.000	0.000
80	A	2695	PHE	0	-0.029	0.000	11.475	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	2696	ILE	0	-0.026	-0.023	15.158	0.053	0.053	0.000	0.000	0.000	0.000
82	A	2697	GLY	0	0.008	-0.012	18.530	0.050	0.050	0.000	0.000	0.000	0.000
83	A	2698	PHE	0	-0.056	-0.044	18.691	0.027	0.027	0.000	0.000	0.000	0.000
84	A	2706	LYS	1	0.947	0.992	21.514	0.250	0.250	0.000	0.000	0.000	0.000
85	A	2707	MET	0	-0.024	0.010	22.145	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	2708	SER	0	0.028	0.002	17.048	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	2709	ALA	0	0.027	0.000	16.241	0.027	0.027	0.000	0.000	0.000	0.000
88	A	2710	ALA	0	0.004	0.010	17.569	0.030	0.030	0.000	0.000	0.000	0.000
89	A	2711	GLU	-1	-0.795	-0.902	19.119	-0.298	-0.298	0.000	0.000	0.000	0.000
90	A	2712	ALA	0	0.040	0.030	21.396	0.031	0.031	0.000	0.000	0.000	0.000
91	A	2713	VAL	0	-0.052	-0.020	20.168	0.023	0.023	0.000	0.000	0.000	0.000
92	A	2714	LYS	1	0.888	0.955	23.128	0.333	0.333	0.000	0.000	0.000	0.000
93	A	2715	GLU	-1	-0.920	-0.973	25.364	-0.224	-0.224	0.000	0.000	0.000	0.000
94	A	2716	LYS	1	0.873	0.938	26.867	0.258	0.258	0.000	0.000	0.000	0.000
95	A	2717	TRP	0	0.001	0.008	25.145	0.000	0.000	0.000	0.000	0.000	0.000
96	A	2718	LEU	0	-0.059	-0.021	18.940	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	2719	PRO	0	0.030	0.009	22.726	0.004	0.004	0.000	0.000	0.000	0.000
98	A	2720	TYR	0	0.047	0.014	19.289	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	2721	GLU	-1	-0.920	-0.963	19.552	-0.403	-0.403	0.000	0.000	0.000	0.000
100	A	2722	ALA	0	-0.047	-0.024	17.802	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	2723	GLY	0	0.065	0.019	16.664	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	2724	GLN	0	0.006	0.004	15.326	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	2725	ARG	1	0.806	0.879	13.187	0.530	0.530	0.000	0.000	0.000	0.000
104	A	2726	PHE	0	0.013	-0.001	11.774	-0.206	-0.206	0.000	0.000	0.000	0.000
105	A	2727	LEU	0	0.032	0.014	11.247	-0.226	-0.226	0.000	0.000	0.000	0.000
106	A	2728	GLU	-1	-0.872	-0.939	10.030	-1.148	-1.148	0.000	0.000	0.000	0.000
107	A	2729	PHE	0	-0.050	-0.027	7.681	-0.491	-0.491	0.000	0.000	0.000	0.000
108	A	2730	GLN	0	-0.013	-0.004	6.560	-1.070	-1.070	0.000	0.000	0.000	0.000
109	A	2731	TYR	0	-0.002	0.002	6.125	-0.402	-0.402	0.000	0.000	0.000	0.000
110	A	2732	LEU	0	-0.048	-0.034	3.818	-0.411	-0.059	0.001	-0.090	-0.263	0.000
111	A	2733	THR	0	-0.074	-0.060	2.021	-8.284	-6.452	4.602	-3.077	-3.357	-0.031
112	A	2734	GLY	0	0.014	0.013	2.967	3.726	3.417	0.036	0.621	-0.348	0.000
113	A	2735	GLY	0	-0.021	0.005	4.637	0.442	0.482	-0.001	-0.007	-0.031	0.000
114	A	2736	LEU	0	-0.012	-0.009	7.715	-0.121	-0.121	0.000	0.000	0.000	0.000
115	A	2737	VAL	0	0.019	0.003	10.144	0.096	0.096	0.000	0.000	0.000	0.000
116	A	2738	ASP	-1	-0.831	-0.907	12.251	-0.303	-0.303	0.000	0.000	0.000	0.000
117	A	2739	PRO	0	-0.015	-0.024	15.794	0.034	0.034	0.000	0.000	0.000	0.000
118	A	2740	GLU	-1	-0.919	-0.957	17.677	-0.192	-0.192	0.000	0.000	0.000	0.000
119	A	2741	VAL	0	0.006	0.023	16.303	0.035	0.035	0.000	0.000	0.000	0.000
120	A	2742	HIS	0	-0.073	-0.021	13.125	0.063	0.063	0.000	0.000	0.000	0.000
121	A	2743	GLY	0	-0.023	-0.025	13.124	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	2744	ARG	1	0.818	0.909	6.085	1.847	1.847	0.000	0.000	0.000	0.000
123	A	2745	ILE	0	-0.007	0.009	11.074	0.128	0.128	0.000	0.000	0.000	0.000
124	A	2746	SER	0	0.032	0.017	11.282	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	2747	THR	0	0.027	-0.008	11.404	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	2748	GLU	-1	-0.926	-0.956	13.724	-0.160	-0.160	0.000	0.000	0.000	0.000
127	A	2749	GLU	-1	-0.731	-0.851	15.819	-0.211	-0.211	0.000	0.000	0.000	0.000
128	A	2750	ALA	0	-0.010	-0.007	14.510	0.004	0.004	0.000	0.000	0.000	0.000
129	A	2751	ILE	0	-0.025	-0.024	16.596	0.015	0.015	0.000	0.000	0.000	0.000
130	A	2752	ARG	1	0.790	0.881	19.274	0.225	0.225	0.000	0.000	0.000	0.000
131	A	2753	LYS	1	0.828	0.915	18.429	0.307	0.307	0.000	0.000	0.000	0.000
132	A	2754	GLY	0	-0.004	0.013	21.202	0.005	0.005	0.000	0.000	0.000	0.000
133	A	2755	PHE	0	-0.079	-0.045	15.665	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	2756	ILE	0	-0.026	-0.023	14.723	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	2757	ASP	-1	-0.790	-0.880	18.835	-0.301	-0.301	0.000	0.000	0.000	0.000
136	A	2758	GLY	0	0.075	0.013	19.271	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	2759	ARG	1	0.917	0.959	19.510	0.216	0.216	0.000	0.000	0.000	0.000
138	A	2760	ALA	0	-0.005	-0.015	17.354	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	2761	ALA	0	0.016	0.022	15.215	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	2762	GLN	0	-0.018	-0.012	14.844	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	2763	ARG	1	0.967	0.983	15.828	0.429	0.429	0.000	0.000	0.000	0.000
142	A	2764	LEU	0	0.004	0.004	11.288	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	2765	GLN	0	0.023	0.013	10.931	-0.171	-0.171	0.000	0.000	0.000	0.000
144	A	2766	ASP	-1	-0.793	-0.832	11.705	-0.391	-0.391	0.000	0.000	0.000	0.000
145	A	2767	THR	0	-0.049	-0.043	7.531	0.024	0.024	0.000	0.000	0.000	0.000
146	A	2768	SER	0	-0.124	-0.081	10.589	0.044	0.044	0.000	0.000	0.000	0.000
147	A	2769	SER	0	-0.046	-0.032	13.198	0.033	0.033	0.000	0.000	0.000	0.000
148	A	2770	TYR	0	-0.059	-0.044	8.519	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	2771	ALA	0	0.039	0.022	13.575	0.089	0.089	0.000	0.000	0.000	0.000
150	A	2772	LYS	1	0.878	0.940	14.437	0.187	0.187	0.000	0.000	0.000	0.000
151	A	2773	ILE	0	-0.029	-0.031	12.603	0.062	0.062	0.000	0.000	0.000	0.000
152	A	2774	LEU	0	0.004	0.025	10.627	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	2775	THR	0	-0.015	0.000	15.244	0.039	0.039	0.000	0.000	0.000	0.000
154	A	2776	CYS	0	-0.065	-0.019	13.807	0.020	0.020	0.000	0.000	0.000	0.000
155	A	2777	PRO	0	0.078	0.044	14.317	0.022	0.022	0.000	0.000	0.000	0.000
156	A	2778	LYS	1	0.967	1.003	16.582	-0.193	-0.193	0.000	0.000	0.000	0.000
157	A	2779	THR	0	0.012	-0.015	17.377	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	2780	LYS	1	0.874	0.961	18.951	0.064	0.064	0.000	0.000	0.000	0.000
159	A	2781	LEU	0	-0.021	0.004	18.801	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	2782	LYS	1	0.907	0.955	17.887	0.240	0.240	0.000	0.000	0.000	0.000
161	A	2783	ILE	0	-0.038	-0.030	11.831	0.046	0.046	0.000	0.000	0.000	0.000
162	A	2784	SER	0	0.044	0.025	11.276	-0.097	-0.097	0.000	0.000	0.000	0.000
163	A	2785	TYR	0	0.089	0.036	4.978	0.003	0.003	0.000	0.000	0.000	0.000
164	A	2786	LYS	1	1.013	1.020	5.099	0.391	0.391	0.000	0.000	0.000	0.000
165	A	2787	ASP	-1	-0.848	-0.918	7.662	0.254	0.254	0.000	0.000	0.000	0.000
166	A	2788	ALA	0	-0.007	-0.013	8.253	0.240	0.240	0.000	0.000	0.000	0.000
167	A	2789	ILE	0	0.023	0.010	2.668	-1.679	-0.125	1.081	-0.878	-1.757	0.007
168	A	2790	ASN	0	-0.056	-0.016	5.545	0.985	0.985	0.000	0.000	0.000	0.000
169	A	2791	ARG	1	0.879	0.931	7.892	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	2792	SER	0	-0.060	-0.010	6.263	0.195	0.195	0.000	0.000	0.000	0.000
171	A	2793	MET	0	0.020	0.013	8.653	0.275	0.275	0.000	0.000	0.000	0.000
172	A	2794	VAL	0	-0.055	-0.020	7.218	0.051	0.051	0.000	0.000	0.000	0.000
173	A	2795	GLU	-1	-0.758	-0.817	9.726	0.128	0.128	0.000	0.000	0.000	0.000
174	A	2796	ASP	-1	-0.894	-0.971	12.827	0.542	0.542	0.000	0.000	0.000	0.000
175	A	2797	ILE	0	0.001	0.016	12.527	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	2798	THR	0	0.001	-0.035	13.260	0.023	0.023	0.000	0.000	0.000	0.000
177	A	2799	GLY	0	-0.049	-0.016	10.162	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	2800	LEU	0	-0.053	-0.028	8.407	0.221	0.221	0.000	0.000	0.000	0.000
179	A	2801	ARG	1	0.855	0.947	3.058	-5.487	-4.299	0.194	-0.492	-0.890	0.002
180	A	2802	LEU	0	0.035	0.009	7.290	-0.468	-0.468	0.000	0.000	0.000	0.000
181	A	2803	LEU	0	0.002	-0.016	9.637	0.169	0.169	0.000	0.000	0.000	0.000
182	A	2804	GLU	-1	-0.824	-0.895	11.261	0.225	0.225	0.000	0.000	0.000	0.000
183	A	2805	ALA	0	-0.048	-0.037	14.805	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	2806	ALA	0	0.005	0.009	17.580	0.026	0.026	0.000	0.000	0.000	0.000
185	A	2807	SER	0	0.034	0.005	21.249	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	2808	VAL	0	-0.035	-0.014	24.377	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	2809	SER	0	-0.044	-0.048	22.674	0.015	0.015	0.000	0.000	0.000	0.000
188	A	2810	SER	0	0.041	0.015	20.886	0.007	0.007	0.000	0.000	0.000	0.000
189	A	2811	LYS	1	0.885	0.948	22.515	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:2616:SER)