FMO DATABASE

FMODB ID: MNQYZ

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	OptHSide
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	-2045570.589479
FMO2-HF: Nuclear repulsion	1973365.568585
FMO2-HF: Total energy	-72205.020894
FMO2-MP2: Total energy	-72416.935588

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.
-24.192	-13.839	8.368	-8.018	-10.702	-0.033

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 : 0.028 / q_NPA : 0.017

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	0.016	-0.013	2.287	-9.534	-5.477	1.527	-3.019	-2.565	-0.013
4	A	2619	ILE	0	-0.019	-0.015	4.820	0.993	1.088	-0.001	-0.004	-0.089	0.000
5	A	2620	ALA	0	-0.020	-0.007	6.593	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	2621	ALA	0	-0.009	-0.013	9.381	0.032	0.032	0.000	0.000	0.000	0.000
7	A	2622	ILE	0	-0.014	-0.003	11.421	0.013	0.013	0.000	0.000	0.000	0.000
8	A	2623	PHE	0	0.024	0.021	14.089	0.035	0.035	0.000	0.000	0.000	0.000
9	A	2624	ASP	-1	-0.787	-0.882	15.744	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	2625	THR	0	-0.022	-0.043	17.903	0.024	0.024	0.000	0.000	0.000	0.000
11	A	2626	GLU	-1	-0.854	-0.924	20.226	0.032	0.032	0.000	0.000	0.000	0.000
12	A	2627	ASN	0	-0.053	-0.036	22.823	0.004	0.004	0.000	0.000	0.000	0.000
13	A	2628	LEU	0	-0.070	-0.026	20.922	0.006	0.006	0.000	0.000	0.000	0.000
14	A	2629	GLU	-1	-0.805	-0.874	20.264	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	2630	LYS	1	0.770	0.861	14.261	0.059	0.059	0.000	0.000	0.000	0.000
16	A	2631	ILE	0	0.001	0.021	16.740	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	2632	SER	0	0.001	-0.044	15.913	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	2633	ILE	0	-0.004	-0.019	11.436	0.035	0.035	0.000	0.000	0.000	0.000
19	A	2634	THR	0	-0.021	-0.048	15.875	0.016	0.016	0.000	0.000	0.000	0.000
20	A	2635	GLU	-1	-0.714	-0.815	19.369	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	2636	GLY	0	-0.024	-0.014	18.321	0.037	0.037	0.000	0.000	0.000	0.000
22	A	2637	ILE	0	-0.089	-0.056	18.334	0.016	0.016	0.000	0.000	0.000	0.000
23	A	2638	GLU	-1	-0.950	-0.966	21.053	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	2639	ARG	1	0.755	0.845	22.194	0.100	0.100	0.000	0.000	0.000	0.000
25	A	2640	GLY	0	-0.009	0.007	23.644	0.022	0.022	0.000	0.000	0.000	0.000
26	A	2641	ILE	0	-0.039	-0.010	19.306	0.009	0.009	0.000	0.000	0.000	0.000
27	A	2642	VAL	0	-0.036	-0.022	16.051	0.002	0.002	0.000	0.000	0.000	0.000
28	A	2643	ASP	-1	-0.757	-0.825	18.855	-0.312	-0.312	0.000	0.000	0.000	0.000
29	A	2644	SER	0	0.128	0.035	19.217	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	2645	ILE	0	-0.048	-0.014	18.938	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	2646	THR	0	-0.046	-0.057	14.655	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	2647	GLY	0	0.077	0.020	14.879	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	2648	GLN	0	0.026	-0.001	15.402	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	2649	ARG	1	0.871	0.925	13.920	0.430	0.430	0.000	0.000	0.000	0.000
35	A	2650	LEU	0	-0.018	-0.004	9.740	-0.229	-0.229	0.000	0.000	0.000	0.000
36	A	2651	LEU	0	0.063	0.030	11.105	-0.257	-0.257	0.000	0.000	0.000	0.000
37	A	2652	GLU	-1	-0.794	-0.879	13.481	-0.886	-0.886	0.000	0.000	0.000	0.000
38	A	2653	ALA	0	0.003	0.004	8.504	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	2654	GLN	0	-0.027	0.011	9.560	-0.372	-0.372	0.000	0.000	0.000	0.000
40	A	2655	ALA	0	0.010	0.006	10.791	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	2656	CYS	0	-0.091	-0.028	11.796	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	2657	THR	0	0.013	-0.043	7.668	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	2658	GLY	0	-0.016	-0.014	9.668	-0.271	-0.271	0.000	0.000	0.000	0.000
44	A	2659	GLY	0	-0.022	-0.002	12.264	0.229	0.229	0.000	0.000	0.000	0.000
45	A	2660	ILE	0	-0.035	-0.028	12.635	-0.208	-0.208	0.000	0.000	0.000	0.000
46	A	2661	ILE	0	-0.014	-0.008	8.640	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	2662	HIS	0	0.055	0.053	13.014	0.069	0.069	0.000	0.000	0.000	0.000
48	A	2663	PRO	0	0.034	0.010	14.038	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	2664	THR	0	0.010	-0.020	14.793	0.066	0.066	0.000	0.000	0.000	0.000
50	A	2665	THR	0	0.015	0.005	16.718	0.020	0.020	0.000	0.000	0.000	0.000
51	A	2666	GLY	0	0.040	0.020	12.956	0.023	0.023	0.000	0.000	0.000	0.000
52	A	2667	GLN	0	-0.020	-0.008	13.169	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	2668	LYS	1	0.860	0.952	9.219	2.264	2.264	0.000	0.000	0.000	0.000
54	A	2669	LEU	0	-0.034	-0.015	14.777	0.106	0.106	0.000	0.000	0.000	0.000
55	A	2670	SER	0	-0.011	-0.025	17.242	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	2671	LEU	0	0.007	-0.025	18.520	0.034	0.034	0.000	0.000	0.000	0.000
57	A	2672	GLN	0	-0.054	-0.024	20.832	0.041	0.041	0.000	0.000	0.000	0.000
58	A	2673	ASP	-1	-0.769	-0.861	21.453	-0.418	-0.418	0.000	0.000	0.000	0.000
59	A	2674	ALA	0	-0.028	-0.007	18.891	0.025	0.025	0.000	0.000	0.000	0.000
60	A	2675	VAL	0	-0.011	-0.013	20.677	0.029	0.029	0.000	0.000	0.000	0.000
61	A	2676	SER	0	-0.062	-0.021	23.822	0.038	0.038	0.000	0.000	0.000	0.000
62	A	2677	GLN	0	-0.053	-0.035	21.164	0.036	0.036	0.000	0.000	0.000	0.000
63	A	2678	GLY	0	0.013	0.018	23.075	0.015	0.015	0.000	0.000	0.000	0.000
64	A	2679	VAL	0	-0.044	-0.010	16.733	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	2680	ILE	0	-0.030	0.006	18.117	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	2681	ASP	-1	-0.751	-0.859	20.883	-0.328	-0.328	0.000	0.000	0.000	0.000
67	A	2682	GLN	0	0.065	0.004	23.773	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	2683	ASP	-1	-0.824	-0.889	25.817	-0.308	-0.308	0.000	0.000	0.000	0.000
69	A	2684	MET	0	-0.015	-0.011	19.416	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	2685	ALA	0	0.012	0.004	21.517	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	2686	THR	0	-0.085	-0.057	22.566	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	2687	ARG	1	0.848	0.907	22.216	0.361	0.361	0.000	0.000	0.000	0.000
73	A	2688	LEU	0	0.007	0.013	16.535	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	2689	LYS	1	0.903	0.967	19.366	0.401	0.401	0.000	0.000	0.000	0.000
75	A	2690	PRO	0	-0.012	-0.013	20.536	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	2691	ALA	0	0.040	0.029	15.477	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	2692	GLN	0	0.064	0.028	16.106	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	2693	LYS	1	0.944	0.990	17.641	0.447	0.447	0.000	0.000	0.000	0.000
79	A	2694	ALA	0	-0.055	-0.005	15.234	0.013	0.013	0.000	0.000	0.000	0.000
80	A	2695	PHE	0	-0.018	0.004	11.289	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	2696	ILE	0	-0.014	-0.020	15.357	0.044	0.044	0.000	0.000	0.000	0.000
82	A	2697	GLY	0	0.011	-0.008	18.726	0.069	0.069	0.000	0.000	0.000	0.000
83	A	2698	PHE	0	-0.053	-0.047	18.901	0.040	0.040	0.000	0.000	0.000	0.000
84	A	2706	LYS	1	0.853	0.937	21.612	0.502	0.502	0.000	0.000	0.000	0.000
85	A	2707	MET	0	-0.026	0.001	22.299	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	2708	SER	0	0.036	-0.020	17.151	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	2709	ALA	0	0.026	-0.001	16.297	0.053	0.053	0.000	0.000	0.000	0.000
88	A	2710	ALA	0	0.010	0.014	17.597	0.055	0.055	0.000	0.000	0.000	0.000
89	A	2711	GLU	-1	-0.797	-0.876	19.173	-0.444	-0.444	0.000	0.000	0.000	0.000
90	A	2712	ALA	0	0.029	0.029	21.475	0.044	0.044	0.000	0.000	0.000	0.000
91	A	2713	VAL	0	-0.054	-0.019	20.357	0.037	0.037	0.000	0.000	0.000	0.000
92	A	2714	LYS	1	0.841	0.926	22.529	0.422	0.422	0.000	0.000	0.000	0.000
93	A	2715	GLU	-1	-0.936	-0.972	25.404	-0.301	-0.301	0.000	0.000	0.000	0.000
94	A	2716	LYS	1	0.854	0.932	26.917	0.311	0.311	0.000	0.000	0.000	0.000
95	A	2717	TRP	0	0.010	0.010	25.279	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	2718	LEU	0	-0.052	-0.014	19.037	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	2719	PRO	0	0.038	0.014	22.775	0.012	0.012	0.000	0.000	0.000	0.000
98	A	2720	TYR	0	0.035	-0.006	19.179	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	2721	GLU	-1	-0.919	-0.956	19.554	-0.425	-0.425	0.000	0.000	0.000	0.000
100	A	2722	ALA	0	-0.050	-0.025	17.781	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	2723	GLY	0	0.074	0.023	16.639	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	2724	GLN	0	-0.042	-0.014	15.223	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	2725	ARG	1	0.836	0.893	13.176	0.629	0.629	0.000	0.000	0.000	0.000
104	A	2726	PHE	0	0.018	0.001	11.755	-0.231	-0.231	0.000	0.000	0.000	0.000
105	A	2727	LEU	0	0.023	0.011	11.307	-0.291	-0.291	0.000	0.000	0.000	0.000
106	A	2728	GLU	-1	-0.811	-0.902	9.951	-1.043	-1.043	0.000	0.000	0.000	0.000
107	A	2729	PHE	0	-0.042	-0.030	7.649	-0.433	-0.433	0.000	0.000	0.000	0.000
108	A	2730	GLN	0	-0.012	-0.006	6.618	-1.151	-1.151	0.000	0.000	0.000	0.000
109	A	2731	TYR	0	0.004	0.003	6.209	-0.724	-0.724	0.000	0.000	0.000	0.000
110	A	2732	LEU	0	-0.038	-0.026	3.827	-0.106	0.257	0.001	-0.099	-0.265	0.000
111	A	2733	THR	0	-0.076	-0.052	2.168	-9.140	-6.370	4.178	-3.375	-3.573	-0.032
112	A	2734	GLY	0	0.005	0.009	3.115	1.045	0.972	0.028	0.367	-0.322	0.000
113	A	2735	GLY	0	-0.013	0.010	4.720	1.115	1.165	-0.001	-0.007	-0.042	0.000
114	A	2736	LEU	0	-0.020	-0.011	7.783	-0.305	-0.305	0.000	0.000	0.000	0.000
115	A	2737	VAL	0	0.015	0.001	10.292	0.005	0.005	0.000	0.000	0.000	0.000
116	A	2738	ASP	-1	-0.806	-0.882	12.411	-0.474	-0.474	0.000	0.000	0.000	0.000
117	A	2739	PRO	0	0.000	-0.015	15.957	0.018	0.018	0.000	0.000	0.000	0.000
118	A	2740	GLU	-1	-0.857	-0.917	17.870	-0.411	-0.411	0.000	0.000	0.000	0.000
119	A	2741	VAL	0	0.024	0.016	16.214	0.044	0.044	0.000	0.000	0.000	0.000
120	A	2742	HIS	0	-0.057	-0.009	12.789	0.035	0.035	0.000	0.000	0.000	0.000
121	A	2743	GLY	0	-0.019	-0.017	12.747	-0.177	-0.177	0.000	0.000	0.000	0.000
122	A	2744	ARG	1	0.827	0.910	6.262	3.592	3.592	0.000	0.000	0.000	0.000
123	A	2745	ILE	0	-0.002	0.012	10.997	0.202	0.202	0.000	0.000	0.000	0.000
124	A	2746	SER	0	0.041	0.017	11.353	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	2747	THR	0	0.036	-0.008	11.290	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	2748	GLU	-1	-0.951	-0.968	13.702	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	2749	GLU	-1	-0.734	-0.846	15.921	-0.352	-0.352	0.000	0.000	0.000	0.000
128	A	2750	ALA	0	-0.007	-0.002	14.519	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	2751	ILE	0	-0.034	-0.026	16.632	0.020	0.020	0.000	0.000	0.000	0.000
130	A	2752	ARG	1	0.791	0.873	19.268	0.314	0.314	0.000	0.000	0.000	0.000
131	A	2753	LYS	1	0.804	0.896	18.558	0.515	0.515	0.000	0.000	0.000	0.000
132	A	2754	GLY	0	0.009	0.021	21.264	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	2755	PHE	0	-0.060	-0.041	15.782	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	2756	ILE	0	-0.029	-0.021	14.610	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	2757	ASP	-1	-0.742	-0.870	18.818	-0.234	-0.234	0.000	0.000	0.000	0.000
136	A	2758	GLY	0	0.071	0.025	19.199	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	2759	ARG	1	0.911	0.948	19.394	0.132	0.132	0.000	0.000	0.000	0.000
138	A	2760	ALA	0	-0.029	-0.018	17.420	0.003	0.003	0.000	0.000	0.000	0.000
139	A	2761	ALA	0	0.031	0.025	15.118	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	2762	GLN	0	-0.024	-0.010	14.710	0.018	0.018	0.000	0.000	0.000	0.000
141	A	2763	ARG	1	0.918	0.955	15.767	0.362	0.362	0.000	0.000	0.000	0.000
142	A	2764	LEU	0	0.009	0.004	11.164	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	2765	GLN	0	0.031	0.020	10.913	-0.111	-0.111	0.000	0.000	0.000	0.000
144	A	2766	ASP	-1	-0.771	-0.819	11.739	0.199	0.199	0.000	0.000	0.000	0.000
145	A	2767	THR	0	-0.039	-0.040	7.650	0.052	0.052	0.000	0.000	0.000	0.000
146	A	2768	SER	0	-0.118	-0.070	10.678	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	2769	SER	0	-0.055	-0.057	13.263	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	2770	TYR	0	-0.078	-0.039	8.641	-0.183	-0.183	0.000	0.000	0.000	0.000
149	A	2771	ALA	0	0.041	0.019	13.604	0.082	0.082	0.000	0.000	0.000	0.000
150	A	2772	LYS	1	0.841	0.914	14.182	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	2773	ILE	0	-0.015	-0.021	12.497	0.041	0.041	0.000	0.000	0.000	0.000
152	A	2774	LEU	0	0.009	0.023	10.690	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	2775	THR	0	-0.025	-0.013	15.287	0.072	0.072	0.000	0.000	0.000	0.000
154	A	2776	CYS	0	-0.076	-0.001	13.994	0.007	0.007	0.000	0.000	0.000	0.000
155	A	2777	PRO	0	0.064	0.032	14.152	0.037	0.037	0.000	0.000	0.000	0.000
156	A	2778	LYS	1	0.916	0.969	16.437	-0.273	-0.273	0.000	0.000	0.000	0.000
157	A	2779	THR	0	0.022	-0.025	17.189	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	2780	LYS	1	0.859	0.954	18.803	0.077	0.077	0.000	0.000	0.000	0.000
159	A	2781	LEU	0	-0.018	0.007	18.623	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	2782	LYS	1	0.887	0.934	17.791	0.227	0.227	0.000	0.000	0.000	0.000
161	A	2783	ILE	0	-0.038	-0.028	11.753	0.075	0.075	0.000	0.000	0.000	0.000
162	A	2784	SER	0	0.003	-0.016	11.417	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	2785	TYR	0	0.087	0.028	5.219	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	2786	LYS	1	0.971	0.994	5.478	-1.873	-1.873	0.000	0.000	0.000	0.000
165	A	2787	ASP	-1	-0.816	-0.872	7.643	0.604	0.604	0.000	0.000	0.000	0.000
166	A	2788	ALA	0	-0.002	-0.006	8.306	0.259	0.259	0.000	0.000	0.000	0.000
167	A	2789	ILE	0	0.028	0.011	2.466	-1.449	-0.069	1.407	-0.900	-1.887	0.006
168	A	2790	ASN	0	-0.046	-0.008	5.322	1.396	1.459	-0.001	0.000	-0.062	0.000
169	A	2791	ARG	1	0.917	0.952	7.763	-0.267	-0.267	0.000	0.000	0.000	0.000
170	A	2792	SER	0	-0.061	-0.012	5.990	0.029	0.029	0.000	0.000	0.000	0.000
171	A	2793	MET	0	0.023	0.012	8.382	0.394	0.394	0.000	0.000	0.000	0.000
172	A	2794	VAL	0	-0.043	-0.014	7.020	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	2795	GLU	-1	-0.774	-0.838	9.568	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	2796	ASP	-1	-0.888	-0.962	12.692	0.512	0.512	0.000	0.000	0.000	0.000
175	A	2797	ILE	0	0.008	0.013	12.848	-0.086	-0.086	0.000	0.000	0.000	0.000
176	A	2798	THR	0	-0.015	-0.035	13.057	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	2799	GLY	0	-0.049	-0.012	10.174	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	2800	LEU	0	-0.053	-0.027	8.279	0.140	0.140	0.000	0.000	0.000	0.000
179	A	2801	ARG	1	0.841	0.944	2.568	-7.018	-5.370	1.230	-0.981	-1.897	0.006
180	A	2802	LEU	0	0.042	0.017	7.136	-0.530	-0.530	0.000	0.000	0.000	0.000
181	A	2803	LEU	0	-0.008	-0.019	9.606	0.227	0.227	0.000	0.000	0.000	0.000
182	A	2804	GLU	-1	-0.785	-0.871	11.098	0.281	0.281	0.000	0.000	0.000	0.000
183	A	2805	ALA	0	-0.046	-0.035	14.600	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	2806	ALA	0	0.018	0.019	17.431	0.030	0.030	0.000	0.000	0.000	0.000
185	A	2807	SER	0	0.041	0.016	21.084	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	2808	VAL	0	-0.025	-0.014	24.250	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	2809	SER	0	-0.031	-0.039	22.501	0.021	0.021	0.000	0.000	0.000	0.000
188	A	2810	SER	0	0.050	0.021	20.659	0.008	0.008	0.000	0.000	0.000	0.000
189	A	2811	LYS	1	0.866	0.939	22.153	-0.091	-0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2616:SER)