FMO DATABASE

FMODB ID: N6QYQ

Calculation Name: 1LM5-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LM5

Chain ID: B

ChEMBL ID:

UniProt ID: P15924

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2155589.635615
FMO2-HF: Nuclear repulsion	2080748.951392
FMO2-HF: Total energy	-74840.684223
FMO2-MP2: Total energy	-75060.259981

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(B:2613:LEU)

Summations of interaction energy for fragment #1(B:2613:LEU)

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.
-46.925	-39.566	12.239	-8.09	-11.504	-0.074

Interaction energy analysis for fragmet #1(B:2613:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.898

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	2615	GLU	-1	-0.877	-0.928	3.285	-45.571	-42.832	0.003	-1.168	-1.574	-0.005
4	B	2616	SER	0	-0.038	-0.045	2.573	-11.424	-8.552	0.666	-1.406	-2.132	-0.014
5	B	2617	SER	0	0.043	0.031	4.309	2.752	2.845	0.000	-0.026	-0.067	0.000
174	B	2786	LYS	1	0.827	0.912	3.664	64.840	65.650	0.001	-0.424	-0.386	0.001
175	B	2787	ASP	-1	-0.813	-0.884	4.965	-35.929	-35.887	-0.001	-0.002	-0.039	0.000
177	B	2789	ILE	0	0.039	0.022	2.153	0.990	0.032	3.050	-0.366	-1.725	0.000
178	B	2790	ASN	0	-0.055	-0.021	1.930	-33.409	-32.147	8.488	-4.643	-5.106	-0.056
179	B	2791	ARG	1	0.911	0.967	3.660	30.492	30.575	0.013	0.049	-0.145	0.000
189	B	2801	ARG	1	0.835	0.930	3.379	36.962	37.378	0.019	-0.104	-0.330	0.000
6	B	2618	PRO	0	0.046	0.006	6.600	-2.690	-2.690	0.000	0.000	0.000	0.000
7	B	2619	ILE	0	-0.027	-0.016	7.680	0.132	0.132	0.000	0.000	0.000	0.000
8	B	2620	ALA	0	-0.010	0.007	9.824	1.366	1.366	0.000	0.000	0.000	0.000
9	B	2621	ALA	0	-0.007	-0.007	12.865	1.334	1.334	0.000	0.000	0.000	0.000
10	B	2622	ILE	0	-0.022	-0.010	13.285	-1.418	-1.418	0.000	0.000	0.000	0.000
11	B	2623	PHE	0	0.036	0.019	14.427	0.450	0.450	0.000	0.000	0.000	0.000
12	B	2624	ASP	-1	-0.752	-0.860	16.128	-13.080	-13.080	0.000	0.000	0.000	0.000
13	B	2625	THR	0	-0.043	-0.055	17.658	-0.169	-0.169	0.000	0.000	0.000	0.000
14	B	2626	GLU	-1	-0.957	-0.972	19.553	-11.114	-11.114	0.000	0.000	0.000	0.000
15	B	2627	ASN	0	-0.048	-0.046	22.949	0.717	0.717	0.000	0.000	0.000	0.000
16	B	2628	LEU	0	-0.071	-0.020	20.306	0.125	0.125	0.000	0.000	0.000	0.000
17	B	2629	GLU	-1	-0.825	-0.886	20.380	-11.728	-11.728	0.000	0.000	0.000	0.000
18	B	2630	LYS	1	0.766	0.865	15.761	14.676	14.676	0.000	0.000	0.000	0.000
19	B	2631	ILE	0	0.012	0.018	18.336	0.596	0.596	0.000	0.000	0.000	0.000
20	B	2632	SER	0	0.048	0.007	18.232	-0.831	-0.831	0.000	0.000	0.000	0.000
21	B	2633	ILE	0	0.015	0.001	14.543	0.099	0.099	0.000	0.000	0.000	0.000
22	B	2634	THR	0	-0.033	-0.053	18.454	0.026	0.026	0.000	0.000	0.000	0.000
23	B	2635	GLU	-1	-0.808	-0.886	22.210	-10.879	-10.879	0.000	0.000	0.000	0.000
24	B	2636	GLY	0	0.013	-0.003	19.879	0.173	0.173	0.000	0.000	0.000	0.000
25	B	2637	ILE	0	-0.109	-0.056	20.946	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	2638	GLU	-1	-0.931	-0.952	23.090	-9.780	-9.780	0.000	0.000	0.000	0.000
27	B	2639	ARG	1	0.713	0.815	23.444	11.950	11.950	0.000	0.000	0.000	0.000
28	B	2640	GLY	0	0.011	0.017	24.859	0.038	0.038	0.000	0.000	0.000	0.000
29	B	2641	ILE	0	-0.042	-0.004	19.765	-0.382	-0.382	0.000	0.000	0.000	0.000
30	B	2642	VAL	0	-0.056	-0.044	17.238	-1.030	-1.030	0.000	0.000	0.000	0.000
31	B	2643	ASP	-1	-0.715	-0.798	19.678	-13.870	-13.870	0.000	0.000	0.000	0.000
32	B	2644	SER	0	0.099	0.022	20.631	-0.387	-0.387	0.000	0.000	0.000	0.000
33	B	2645	ILE	0	-0.052	-0.017	20.635	-0.072	-0.072	0.000	0.000	0.000	0.000
34	B	2646	THR	0	-0.054	-0.063	15.508	-0.825	-0.825	0.000	0.000	0.000	0.000
35	B	2647	GLY	0	0.061	0.022	16.821	-0.764	-0.764	0.000	0.000	0.000	0.000
36	B	2648	GLN	0	-0.021	-0.033	18.234	0.062	0.062	0.000	0.000	0.000	0.000
37	B	2649	ARG	1	0.842	0.916	16.049	14.736	14.736	0.000	0.000	0.000	0.000
38	B	2650	LEU	0	0.001	0.002	11.978	-1.063	-1.063	0.000	0.000	0.000	0.000
39	B	2651	LEU	0	0.046	0.026	14.632	-0.496	-0.496	0.000	0.000	0.000	0.000
40	B	2652	GLU	-1	-0.819	-0.895	17.084	-14.644	-14.644	0.000	0.000	0.000	0.000
41	B	2653	ALA	0	0.022	0.016	11.827	0.115	0.115	0.000	0.000	0.000	0.000
42	B	2654	GLN	0	0.002	0.022	13.677	0.409	0.409	0.000	0.000	0.000	0.000
43	B	2655	ALA	0	0.012	0.005	15.328	0.356	0.356	0.000	0.000	0.000	0.000
44	B	2656	CYS	0	-0.073	-0.019	15.510	0.008	0.008	0.000	0.000	0.000	0.000
45	B	2657	THR	0	0.003	-0.024	11.976	-0.127	-0.127	0.000	0.000	0.000	0.000
46	B	2658	GLY	0	-0.015	-0.012	15.325	-0.191	-0.191	0.000	0.000	0.000	0.000
47	B	2659	GLY	0	-0.020	-0.015	18.195	0.567	0.567	0.000	0.000	0.000	0.000
48	B	2660	ILE	0	-0.043	-0.021	17.617	-0.758	-0.758	0.000	0.000	0.000	0.000
49	B	2661	ILE	0	-0.003	-0.003	13.120	0.292	0.292	0.000	0.000	0.000	0.000
50	B	2662	HIS	0	0.055	0.044	17.332	-0.351	-0.351	0.000	0.000	0.000	0.000
51	B	2663	PRO	0	0.016	0.005	17.121	-0.493	-0.493	0.000	0.000	0.000	0.000
52	B	2664	THR	0	-0.056	-0.041	17.700	-0.172	-0.172	0.000	0.000	0.000	0.000
53	B	2665	THR	0	0.035	-0.005	19.362	-0.370	-0.370	0.000	0.000	0.000	0.000
54	B	2666	GLY	0	0.039	0.020	16.416	-0.183	-0.183	0.000	0.000	0.000	0.000
55	B	2667	GLN	0	-0.030	0.006	16.769	-0.344	-0.344	0.000	0.000	0.000	0.000
56	B	2668	LYS	1	0.851	0.918	15.831	16.045	16.045	0.000	0.000	0.000	0.000
57	B	2669	LEU	0	-0.017	0.002	19.477	0.621	0.621	0.000	0.000	0.000	0.000
58	B	2670	SER	0	0.005	-0.012	22.176	-0.340	-0.340	0.000	0.000	0.000	0.000
59	B	2671	LEU	0	-0.014	-0.026	22.544	0.033	0.033	0.000	0.000	0.000	0.000
60	B	2672	GLN	0	-0.016	0.005	25.373	0.275	0.275	0.000	0.000	0.000	0.000
61	B	2673	ASP	-1	-0.792	-0.884	26.426	-10.083	-10.083	0.000	0.000	0.000	0.000
62	B	2674	ALA	0	-0.012	-0.002	23.485	0.012	0.012	0.000	0.000	0.000	0.000
63	B	2675	VAL	0	-0.010	-0.004	25.287	0.027	0.027	0.000	0.000	0.000	0.000
64	B	2676	SER	0	-0.076	-0.050	28.290	0.275	0.275	0.000	0.000	0.000	0.000
65	B	2677	GLN	0	-0.053	-0.031	25.732	0.078	0.078	0.000	0.000	0.000	0.000
66	B	2678	GLY	0	0.019	0.023	27.074	-0.126	-0.126	0.000	0.000	0.000	0.000
67	B	2679	VAL	0	-0.029	-0.006	21.204	-0.274	-0.274	0.000	0.000	0.000	0.000
68	B	2680	ILE	0	-0.064	-0.016	22.169	-0.576	-0.576	0.000	0.000	0.000	0.000
69	B	2681	ASP	-1	-0.754	-0.859	24.691	-10.373	-10.373	0.000	0.000	0.000	0.000
70	B	2682	GLN	0	0.064	0.003	27.599	-0.382	-0.382	0.000	0.000	0.000	0.000
71	B	2683	ASP	-1	-0.885	-0.925	29.444	-9.438	-9.438	0.000	0.000	0.000	0.000
72	B	2684	MET	0	-0.043	-0.013	22.347	-0.336	-0.336	0.000	0.000	0.000	0.000
73	B	2685	ALA	0	0.018	-0.002	25.096	-0.320	-0.320	0.000	0.000	0.000	0.000
74	B	2686	THR	0	-0.093	-0.057	26.489	0.093	0.093	0.000	0.000	0.000	0.000
75	B	2687	ARG	1	0.905	0.950	25.002	10.906	10.906	0.000	0.000	0.000	0.000
76	B	2688	LEU	0	0.021	0.013	20.237	-0.301	-0.301	0.000	0.000	0.000	0.000
77	B	2689	LYS	1	0.923	0.980	23.313	9.644	9.644	0.000	0.000	0.000	0.000
78	B	2690	PRO	0	-0.005	-0.015	23.835	-0.054	-0.054	0.000	0.000	0.000	0.000
79	B	2691	ALA	0	0.036	0.031	19.207	-0.225	-0.225	0.000	0.000	0.000	0.000
80	B	2692	GLN	0	0.078	0.031	20.382	-0.451	-0.451	0.000	0.000	0.000	0.000
81	B	2693	LYS	1	0.848	0.920	22.419	10.226	10.226	0.000	0.000	0.000	0.000
82	B	2694	ALA	0	-0.035	-0.010	19.562	0.053	0.053	0.000	0.000	0.000	0.000
83	B	2695	PHE	0	-0.008	0.032	18.082	-0.449	-0.449	0.000	0.000	0.000	0.000
84	B	2696	ILE	0	-0.008	-0.023	20.705	0.205	0.205	0.000	0.000	0.000	0.000
85	B	2697	GLY	0	0.031	0.038	24.204	0.373	0.373	0.000	0.000	0.000	0.000
86	B	2698	PHE	0	-0.027	-0.025	23.328	0.274	0.274	0.000	0.000	0.000	0.000
87	B	2699	GLU	-1	-0.791	-0.907	28.046	-9.829	-9.829	0.000	0.000	0.000	0.000
88	B	2700	GLY	0	-0.020	-0.012	31.613	0.181	0.181	0.000	0.000	0.000	0.000
89	B	2701	VAL	0	0.006	0.007	32.711	0.238	0.238	0.000	0.000	0.000	0.000
90	B	2702	LYS	1	0.778	0.866	27.594	11.041	11.041	0.000	0.000	0.000	0.000
91	B	2703	GLY	0	0.020	0.017	33.198	0.082	0.082	0.000	0.000	0.000	0.000
92	B	2704	LYS	1	0.943	0.955	32.631	7.860	7.860	0.000	0.000	0.000	0.000
93	B	2705	LYS	1	0.956	0.986	31.214	9.423	9.423	0.000	0.000	0.000	0.000
94	B	2706	LYS	0	-0.017	0.008	27.412	-0.141	-0.141	0.000	0.000	0.000	0.000
95	B	2707	MET	0	-0.062	0.001	27.186	-0.202	-0.202	0.000	0.000	0.000	0.000
96	B	2708	SER	0	0.091	0.022	21.807	-0.286	-0.286	0.000	0.000	0.000	0.000
97	B	2709	ALA	0	0.032	-0.004	20.070	0.405	0.405	0.000	0.000	0.000	0.000
98	B	2710	ALA	0	0.032	0.022	21.220	0.252	0.252	0.000	0.000	0.000	0.000
99	B	2711	GLU	-1	-0.774	-0.852	22.926	-11.035	-11.035	0.000	0.000	0.000	0.000
100	B	2712	ALA	0	0.032	0.012	25.242	0.424	0.424	0.000	0.000	0.000	0.000
101	B	2713	VAL	0	-0.008	0.008	23.037	0.264	0.264	0.000	0.000	0.000	0.000
102	B	2714	LYS	1	0.833	0.923	26.236	10.856	10.856	0.000	0.000	0.000	0.000
103	B	2715	GLU	-1	-0.868	-0.941	28.803	-9.451	-9.451	0.000	0.000	0.000	0.000
104	B	2716	LYS	1	0.847	0.922	29.844	10.181	10.181	0.000	0.000	0.000	0.000
105	B	2717	TRP	0	0.015	0.017	29.318	0.035	0.035	0.000	0.000	0.000	0.000
106	B	2718	LEU	0	-0.059	-0.001	22.149	-0.076	-0.076	0.000	0.000	0.000	0.000
107	B	2719	PRO	0	0.044	0.015	25.498	-0.046	-0.046	0.000	0.000	0.000	0.000
108	B	2720	TYR	0	0.056	0.019	21.032	-0.449	-0.449	0.000	0.000	0.000	0.000
109	B	2721	GLU	-1	-0.900	-0.957	21.129	-13.928	-13.928	0.000	0.000	0.000	0.000
110	B	2722	ALA	0	-0.032	-0.016	20.174	-0.653	-0.653	0.000	0.000	0.000	0.000
111	B	2723	GLY	0	0.044	0.002	19.538	-0.545	-0.545	0.000	0.000	0.000	0.000
112	B	2724	GLN	0	-0.073	-0.045	16.968	0.112	0.112	0.000	0.000	0.000	0.000
113	B	2725	ARG	1	0.841	0.915	15.427	14.025	14.025	0.000	0.000	0.000	0.000
114	B	2726	PHE	0	0.025	-0.004	14.524	-0.907	-0.907	0.000	0.000	0.000	0.000
115	B	2727	LEU	0	-0.006	0.000	14.969	-0.606	-0.606	0.000	0.000	0.000	0.000
116	B	2728	GLU	-1	-0.842	-0.923	12.133	-21.278	-21.278	0.000	0.000	0.000	0.000
117	B	2729	PHE	0	-0.013	-0.019	10.469	-2.115	-2.115	0.000	0.000	0.000	0.000
118	B	2730	GLN	0	-0.028	-0.001	10.211	-1.576	-1.576	0.000	0.000	0.000	0.000
119	B	2731	TYR	0	0.022	0.009	9.558	-0.927	-0.927	0.000	0.000	0.000	0.000
120	B	2732	LEU	0	0.015	0.004	5.751	-1.580	-1.580	0.000	0.000	0.000	0.000
121	B	2733	THR	0	-0.050	-0.043	5.777	-2.572	-2.572	0.000	0.000	0.000	0.000
122	B	2734	GLY	0	0.000	0.006	8.191	1.573	1.573	0.000	0.000	0.000	0.000
123	B	2735	GLY	0	-0.014	0.009	9.767	1.608	1.608	0.000	0.000	0.000	0.000
124	B	2736	LEU	0	-0.018	-0.010	12.647	0.403	0.403	0.000	0.000	0.000	0.000
125	B	2737	VAL	0	-0.004	-0.004	15.621	0.156	0.156	0.000	0.000	0.000	0.000
126	B	2738	ASP	-1	-0.792	-0.898	17.918	-12.186	-12.186	0.000	0.000	0.000	0.000
127	B	2739	PRO	0	-0.033	-0.035	21.463	0.177	0.177	0.000	0.000	0.000	0.000
128	B	2740	GLU	-1	-0.953	-0.966	23.795	-10.575	-10.575	0.000	0.000	0.000	0.000
129	B	2741	VAL	0	0.006	-0.008	22.580	0.367	0.367	0.000	0.000	0.000	0.000
130	B	2742	HIS	0	-0.071	-0.019	22.109	-0.083	-0.083	0.000	0.000	0.000	0.000
131	B	2743	GLY	0	0.049	0.037	19.334	-0.333	-0.333	0.000	0.000	0.000	0.000
132	B	2744	ARG	1	0.802	0.895	11.448	22.158	22.158	0.000	0.000	0.000	0.000
133	B	2745	ILE	0	-0.013	0.005	16.969	0.545	0.545	0.000	0.000	0.000	0.000
134	B	2746	SER	0	0.002	-0.022	15.173	-0.734	-0.734	0.000	0.000	0.000	0.000
135	B	2747	THR	0	-0.030	-0.035	13.940	0.706	0.706	0.000	0.000	0.000	0.000
136	B	2748	GLU	-1	-0.792	-0.876	16.375	-17.730	-17.730	0.000	0.000	0.000	0.000
137	B	2749	GLU	-1	-0.856	-0.935	19.456	-11.979	-11.979	0.000	0.000	0.000	0.000
138	B	2750	ALA	0	0.004	-0.005	18.948	0.674	0.674	0.000	0.000	0.000	0.000
139	B	2751	ILE	0	-0.033	-0.017	20.106	0.570	0.570	0.000	0.000	0.000	0.000
140	B	2752	ARG	1	0.869	0.944	22.960	11.651	11.651	0.000	0.000	0.000	0.000
141	B	2753	LYS	1	0.790	0.892	23.603	12.639	12.639	0.000	0.000	0.000	0.000
142	B	2754	GLY	0	-0.029	-0.003	25.493	0.378	0.378	0.000	0.000	0.000	0.000
143	B	2755	PHE	0	-0.062	-0.028	21.071	0.202	0.202	0.000	0.000	0.000	0.000
144	B	2756	ILE	0	-0.025	-0.016	18.385	-0.058	-0.058	0.000	0.000	0.000	0.000
145	B	2757	ASP	-1	-0.795	-0.902	22.558	-12.949	-12.949	0.000	0.000	0.000	0.000
146	B	2758	GLY	0	0.059	0.017	21.395	-0.687	-0.687	0.000	0.000	0.000	0.000
147	B	2759	ARG	1	0.935	0.966	20.625	12.315	12.315	0.000	0.000	0.000	0.000
148	B	2760	ALA	0	-0.022	-0.005	20.077	-0.543	-0.543	0.000	0.000	0.000	0.000
149	B	2761	ALA	0	0.044	0.028	17.374	-0.974	-0.974	0.000	0.000	0.000	0.000
150	B	2762	GLN	0	-0.023	-0.021	15.688	-0.822	-0.822	0.000	0.000	0.000	0.000
151	B	2763	ARG	1	0.870	0.923	15.600	14.280	14.280	0.000	0.000	0.000	0.000
152	B	2764	LEU	0	0.002	0.005	13.723	-0.978	-0.978	0.000	0.000	0.000	0.000
153	B	2765	GLN	0	0.035	0.043	11.712	-2.243	-2.243	0.000	0.000	0.000	0.000
154	B	2766	ASP	-1	-0.830	-0.883	10.526	-27.140	-27.140	0.000	0.000	0.000	0.000
155	B	2767	THR	0	0.009	-0.017	6.880	-0.368	-0.368	0.000	0.000	0.000	0.000
156	B	2768	SER	0	-0.031	-0.014	9.254	-1.633	-1.633	0.000	0.000	0.000	0.000
157	B	2769	SER	0	-0.108	-0.076	9.934	1.349	1.349	0.000	0.000	0.000	0.000
158	B	2770	TYR	0	-0.046	-0.021	10.272	1.139	1.139	0.000	0.000	0.000	0.000
159	B	2771	ALA	0	0.038	0.018	13.065	-0.048	-0.048	0.000	0.000	0.000	0.000
160	B	2772	LYS	1	0.833	0.905	11.427	24.406	24.406	0.000	0.000	0.000	0.000
161	B	2773	ILE	0	-0.016	-0.026	13.477	1.153	1.153	0.000	0.000	0.000	0.000
162	B	2774	LEU	0	0.003	0.014	11.339	1.084	1.084	0.000	0.000	0.000	0.000
163	B	2775	THR	0	-0.030	-0.023	15.393	-0.124	-0.124	0.000	0.000	0.000	0.000
164	B	2776	CYS	0	-0.059	-0.009	12.120	-0.412	-0.412	0.000	0.000	0.000	0.000
165	B	2777	PRO	0	0.045	0.017	13.273	0.786	0.786	0.000	0.000	0.000	0.000
166	B	2778	LYS	1	0.953	1.001	14.549	19.182	19.182	0.000	0.000	0.000	0.000
167	B	2779	THR	0	0.001	-0.033	14.826	0.643	0.643	0.000	0.000	0.000	0.000
168	B	2780	LYS	1	0.866	0.940	17.399	14.684	14.684	0.000	0.000	0.000	0.000
169	B	2781	LEU	0	0.023	0.024	16.129	0.372	0.372	0.000	0.000	0.000	0.000
170	B	2782	LYS	1	0.861	0.928	16.321	15.303	15.303	0.000	0.000	0.000	0.000
171	B	2783	ILE	0	-0.014	-0.011	10.169	-0.712	-0.712	0.000	0.000	0.000	0.000
172	B	2784	SER	0	0.030	0.012	9.835	0.495	0.495	0.000	0.000	0.000	0.000
173	B	2785	TYR	0	0.073	0.020	7.792	-1.294	-1.294	0.000	0.000	0.000	0.000
176	B	2788	ALA	0	-0.019	-0.017	6.688	-1.365	-1.365	0.000	0.000	0.000	0.000
180	B	2792	SER	0	-0.036	-0.007	4.864	3.684	3.684	0.000	0.000	0.000	0.000
181	B	2793	MET	0	0.020	0.022	5.985	-2.910	-2.910	0.000	0.000	0.000	0.000
182	B	2794	VAL	0	-0.049	-0.036	5.661	-0.565	-0.565	0.000	0.000	0.000	0.000
183	B	2795	GLU	-1	-0.764	-0.835	8.419	-15.330	-15.330	0.000	0.000	0.000	0.000
184	B	2796	ASP	-1	-0.868	-0.939	12.092	-16.286	-16.286	0.000	0.000	0.000	0.000
185	B	2797	ILE	0	-0.047	-0.023	13.713	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	2798	THR	0	-0.041	-0.050	14.253	-0.187	-0.187	0.000	0.000	0.000	0.000
187	B	2799	GLY	0	0.015	0.018	10.525	-0.124	-0.124	0.000	0.000	0.000	0.000
188	B	2800	LEU	0	-0.058	-0.028	9.746	-1.753	-1.753	0.000	0.000	0.000	0.000
190	B	2802	LEU	0	0.037	0.012	9.022	1.232	1.232	0.000	0.000	0.000	0.000
191	B	2803	LEU	0	-0.032	-0.019	9.264	-1.960	-1.960	0.000	0.000	0.000	0.000
192	B	2804	GLU	-1	-0.845	-0.915	11.286	-18.180	-18.180	0.000	0.000	0.000	0.000
193	B	2805	ALA	0	-0.041	-0.032	13.846	-0.420	-0.420	0.000	0.000	0.000	0.000
194	B	2806	ALA	0	0.024	0.021	17.005	0.245	0.245	0.000	0.000	0.000	0.000
195	B	2807	SER	0	0.051	0.026	20.419	-0.260	-0.260	0.000	0.000	0.000	0.000
196	B	2808	VAL	-1	-0.984	-0.981	22.599	-11.407	-11.407	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2613:LEU)