FMO DATABASE

FMODB ID: 7617K

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2034871.763759
FMO2-HF: Nuclear repulsion	1962666.049267
FMO2-HF: Total energy	-72205.714493
FMO2-MP2: Total energy	-72417.383001

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.
-34.969	-33.901	24.685	-12.401	-13.351	-0.05

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 : 0.003 / q_NPA : -0.004

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	0.030	0.003	1.848	-13.461	-13.527	8.295	-4.854	-3.375	-0.041
4	A	2619	ILE	0	-0.031	-0.020	4.516	1.186	1.287	-0.001	-0.005	-0.095	0.000
5	A	2620	ALA	0	0.006	0.019	6.484	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	2621	ALA	0	-0.002	-0.005	8.950	0.078	0.078	0.000	0.000	0.000	0.000
7	A	2622	ILE	0	-0.035	-0.016	10.955	0.012	0.012	0.000	0.000	0.000	0.000
8	A	2623	PHE	0	0.020	0.011	13.639	0.033	0.033	0.000	0.000	0.000	0.000
9	A	2624	ASP	-1	-0.781	-0.882	15.515	0.024	0.024	0.000	0.000	0.000	0.000
10	A	2625	THR	0	-0.054	-0.066	17.709	0.027	0.027	0.000	0.000	0.000	0.000
11	A	2626	GLU	-1	-0.869	-0.939	20.148	0.060	0.060	0.000	0.000	0.000	0.000
12	A	2627	ASN	0	-0.050	-0.035	22.868	0.003	0.003	0.000	0.000	0.000	0.000
13	A	2628	LEU	0	-0.064	-0.019	20.865	0.006	0.006	0.000	0.000	0.000	0.000
14	A	2629	GLU	-1	-0.790	-0.863	20.183	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	2630	LYS	1	0.762	0.852	13.881	0.081	0.081	0.000	0.000	0.000	0.000
16	A	2631	ILE	0	-0.002	0.017	16.318	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	2632	SER	0	0.002	-0.040	15.558	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	2633	ILE	0	-0.016	-0.023	11.222	0.042	0.042	0.000	0.000	0.000	0.000
19	A	2634	THR	0	-0.039	-0.040	15.685	0.014	0.014	0.000	0.000	0.000	0.000
20	A	2635	GLU	-1	-0.688	-0.814	19.251	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	2636	GLY	0	-0.024	-0.017	17.977	0.039	0.039	0.000	0.000	0.000	0.000
22	A	2637	ILE	0	-0.090	-0.045	18.706	0.021	0.021	0.000	0.000	0.000	0.000
23	A	2638	GLU	-1	-0.938	-0.966	21.235	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	2639	ARG	1	0.757	0.846	21.583	0.100	0.100	0.000	0.000	0.000	0.000
25	A	2640	GLY	0	-0.011	0.003	23.707	0.024	0.024	0.000	0.000	0.000	0.000
26	A	2641	ILE	0	-0.035	-0.002	19.080	0.006	0.006	0.000	0.000	0.000	0.000
27	A	2642	VAL	0	-0.058	-0.034	16.158	0.012	0.012	0.000	0.000	0.000	0.000
28	A	2643	ASP	-1	-0.736	-0.810	18.944	-0.279	-0.279	0.000	0.000	0.000	0.000
29	A	2644	SER	0	0.111	0.031	19.324	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	2645	ILE	0	-0.037	-0.011	19.411	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	2646	THR	0	-0.069	-0.070	14.883	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	2647	GLY	0	0.061	0.018	15.004	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	2648	GLN	0	0.024	-0.005	15.477	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	2649	ARG	1	0.819	0.903	14.275	0.383	0.383	0.000	0.000	0.000	0.000
35	A	2650	LEU	0	0.002	0.004	9.752	-0.221	-0.221	0.000	0.000	0.000	0.000
36	A	2651	LEU	0	0.053	0.030	11.195	-0.264	-0.264	0.000	0.000	0.000	0.000
37	A	2652	GLU	-1	-0.794	-0.882	13.590	-0.864	-0.864	0.000	0.000	0.000	0.000
38	A	2653	ALA	0	0.003	0.004	8.822	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	2654	GLN	0	-0.014	0.020	9.376	-0.444	-0.444	0.000	0.000	0.000	0.000
40	A	2655	ALA	0	0.013	0.005	10.716	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	2656	CYS	0	-0.077	-0.021	11.726	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	2657	THR	0	0.015	-0.032	7.604	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	2658	GLY	0	-0.015	-0.013	10.071	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	2659	GLY	0	-0.010	0.006	12.875	0.190	0.190	0.000	0.000	0.000	0.000
45	A	2660	ILE	0	-0.024	-0.025	12.652	-0.244	-0.244	0.000	0.000	0.000	0.000
46	A	2661	ILE	0	-0.023	-0.017	8.277	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	2662	HIS	0	0.064	0.046	12.565	0.075	0.075	0.000	0.000	0.000	0.000
48	A	2663	PRO	0	0.019	0.012	13.671	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	2664	THR	0	-0.024	-0.033	14.751	0.079	0.079	0.000	0.000	0.000	0.000
50	A	2665	THR	0	0.052	0.021	16.684	0.018	0.018	0.000	0.000	0.000	0.000
51	A	2666	GLY	0	0.032	0.016	12.660	0.012	0.012	0.000	0.000	0.000	0.000
52	A	2667	GLN	0	-0.018	0.000	12.947	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	2668	LYS	1	0.845	0.939	9.573	2.255	2.255	0.000	0.000	0.000	0.000
54	A	2669	LEU	0	-0.045	-0.008	14.636	0.131	0.131	0.000	0.000	0.000	0.000
55	A	2670	SER	0	-0.026	-0.040	17.097	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	2671	LEU	0	-0.008	-0.033	18.383	0.040	0.040	0.000	0.000	0.000	0.000
57	A	2672	GLN	0	-0.056	-0.026	20.835	0.052	0.052	0.000	0.000	0.000	0.000
58	A	2673	ASP	-1	-0.771	-0.854	21.025	-0.473	-0.473	0.000	0.000	0.000	0.000
59	A	2674	ALA	0	-0.022	-0.010	18.612	0.023	0.023	0.000	0.000	0.000	0.000
60	A	2675	VAL	0	0.000	0.001	20.345	0.030	0.030	0.000	0.000	0.000	0.000
61	A	2676	SER	0	-0.055	-0.020	23.636	0.040	0.040	0.000	0.000	0.000	0.000
62	A	2677	GLN	0	-0.046	-0.035	20.828	0.042	0.042	0.000	0.000	0.000	0.000
63	A	2678	GLY	0	0.006	0.013	22.661	0.011	0.011	0.000	0.000	0.000	0.000
64	A	2679	VAL	0	-0.032	-0.005	16.483	0.003	0.003	0.000	0.000	0.000	0.000
65	A	2680	ILE	0	-0.043	-0.010	18.061	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	2681	ASP	-1	-0.731	-0.850	20.758	-0.330	-0.330	0.000	0.000	0.000	0.000
67	A	2682	GLN	0	0.046	-0.003	23.577	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	2683	ASP	-1	-0.830	-0.874	26.029	-0.319	-0.319	0.000	0.000	0.000	0.000
69	A	2684	MET	0	0.022	0.004	19.795	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	2685	ALA	0	-0.005	-0.008	21.422	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	2686	THR	0	-0.095	-0.060	22.474	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	2687	ARG	1	0.820	0.881	22.333	0.358	0.358	0.000	0.000	0.000	0.000
73	A	2688	LEU	0	0.014	0.014	16.608	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	2689	LYS	1	0.904	0.969	19.485	0.407	0.407	0.000	0.000	0.000	0.000
75	A	2690	PRO	0	-0.003	-0.011	20.815	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	2691	ALA	0	0.029	0.026	15.676	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	2692	GLN	0	0.057	0.025	16.287	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	2693	LYS	1	0.930	0.977	17.973	0.442	0.442	0.000	0.000	0.000	0.000
79	A	2694	ALA	0	-0.043	-0.011	15.416	0.018	0.018	0.000	0.000	0.000	0.000
80	A	2695	PHE	0	-0.031	0.005	11.339	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	2696	ILE	0	0.006	-0.017	15.613	0.050	0.050	0.000	0.000	0.000	0.000
82	A	2697	GLY	0	0.023	0.020	19.096	0.065	0.065	0.000	0.000	0.000	0.000
83	A	2698	PHE	0	-0.050	-0.049	19.294	0.046	0.046	0.000	0.000	0.000	0.000
84	A	2706	LYS	1	0.812	0.901	22.273	0.514	0.514	0.000	0.000	0.000	0.000
85	A	2707	MET	0	-0.024	-0.003	22.334	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	2708	SER	0	0.011	-0.028	17.482	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	2709	ALA	0	0.018	-0.014	16.836	0.053	0.053	0.000	0.000	0.000	0.000
88	A	2710	ALA	0	-0.014	0.006	17.740	0.049	0.049	0.000	0.000	0.000	0.000
89	A	2711	GLU	-1	-0.767	-0.843	19.574	-0.489	-0.489	0.000	0.000	0.000	0.000
90	A	2712	ALA	0	0.034	0.037	21.817	0.040	0.040	0.000	0.000	0.000	0.000
91	A	2713	VAL	0	-0.027	-0.015	20.672	0.035	0.035	0.000	0.000	0.000	0.000
92	A	2714	LYS	1	0.802	0.899	22.224	0.448	0.448	0.000	0.000	0.000	0.000
93	A	2715	GLU	-1	-0.885	-0.955	26.122	-0.313	-0.313	0.000	0.000	0.000	0.000
94	A	2716	LYS	1	0.805	0.902	26.938	0.318	0.318	0.000	0.000	0.000	0.000
95	A	2717	TRP	0	0.009	0.016	25.541	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	2718	LEU	0	-0.027	-0.002	19.237	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	2719	PRO	0	0.036	0.014	22.759	0.018	0.018	0.000	0.000	0.000	0.000
98	A	2720	TYR	0	0.032	-0.003	19.312	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	2721	GLU	-1	-0.856	-0.937	19.623	-0.413	-0.413	0.000	0.000	0.000	0.000
100	A	2722	ALA	0	-0.070	-0.010	18.002	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	2723	GLY	0	0.076	0.027	16.719	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	2724	GLN	0	-0.016	0.001	15.236	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	2725	ARG	1	0.810	0.877	13.262	0.597	0.597	0.000	0.000	0.000	0.000
104	A	2726	PHE	0	0.034	0.002	11.874	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	2727	LEU	0	0.012	0.010	11.413	-0.266	-0.266	0.000	0.000	0.000	0.000
106	A	2728	GLU	-1	-0.810	-0.913	10.111	-0.907	-0.907	0.000	0.000	0.000	0.000
107	A	2729	PHE	0	-0.021	-0.029	7.611	-0.372	-0.372	0.000	0.000	0.000	0.000
108	A	2730	GLN	0	-0.017	0.004	6.719	-1.086	-1.086	0.000	0.000	0.000	0.000
109	A	2731	TYR	0	0.038	0.017	6.222	-0.788	-0.788	0.000	0.000	0.000	0.000
110	A	2732	LEU	0	-0.030	-0.020	3.829	-0.174	0.324	0.001	-0.192	-0.307	0.000
111	A	2733	THR	0	-0.058	-0.032	2.052	-10.546	-9.184	6.873	-4.237	-3.999	-0.040
112	A	2734	GLY	0	0.005	0.009	3.196	1.547	1.374	-0.002	0.376	-0.202	0.000
113	A	2735	GLY	0	0.005	0.022	4.951	0.921	0.955	-0.001	-0.002	-0.030	0.000
114	A	2736	LEU	0	-0.007	-0.008	8.070	-0.395	-0.395	0.000	0.000	0.000	0.000
115	A	2737	VAL	0	0.004	-0.002	10.501	0.000	0.000	0.000	0.000	0.000	0.000
116	A	2738	ASP	-1	-0.796	-0.891	12.577	-0.483	-0.483	0.000	0.000	0.000	0.000
117	A	2739	PRO	0	-0.005	-0.011	16.141	0.038	0.038	0.000	0.000	0.000	0.000
118	A	2740	GLU	-1	-0.838	-0.891	18.128	-0.404	-0.404	0.000	0.000	0.000	0.000
119	A	2741	VAL	0	0.010	0.000	16.938	0.044	0.044	0.000	0.000	0.000	0.000
120	A	2742	HIS	0	-0.030	-0.009	13.624	0.040	0.040	0.000	0.000	0.000	0.000
121	A	2743	GLY	0	0.001	0.008	13.011	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	2744	ARG	1	0.817	0.904	6.433	3.602	3.602	0.000	0.000	0.000	0.000
123	A	2745	ILE	0	-0.005	0.004	11.186	0.199	0.199	0.000	0.000	0.000	0.000
124	A	2746	SER	0	0.047	0.020	11.623	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	2747	THR	0	0.015	-0.021	11.962	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	2748	GLU	-1	-0.946	-0.964	14.341	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	2749	GLU	-1	-0.751	-0.850	16.461	-0.368	-0.368	0.000	0.000	0.000	0.000
128	A	2750	ALA	0	0.007	0.002	15.129	0.001	0.001	0.000	0.000	0.000	0.000
129	A	2751	ILE	0	-0.030	-0.022	17.234	0.020	0.020	0.000	0.000	0.000	0.000
130	A	2752	ARG	1	0.807	0.881	19.948	0.326	0.326	0.000	0.000	0.000	0.000
131	A	2753	LYS	1	0.812	0.902	19.140	0.534	0.534	0.000	0.000	0.000	0.000
132	A	2754	GLY	0	0.007	0.020	21.916	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	2755	PHE	0	-0.047	-0.034	16.248	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	2756	ILE	0	-0.041	-0.027	15.132	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	2757	ASP	-1	-0.746	-0.872	19.273	-0.213	-0.213	0.000	0.000	0.000	0.000
136	A	2758	GLY	0	0.060	0.025	19.524	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	2759	ARG	1	0.913	0.945	19.614	0.120	0.120	0.000	0.000	0.000	0.000
138	A	2760	ALA	0	-0.030	-0.019	17.893	0.005	0.005	0.000	0.000	0.000	0.000
139	A	2761	ALA	0	0.038	0.023	15.247	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	2762	GLN	0	0.023	0.002	14.722	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	2763	ARG	1	0.864	0.929	15.664	0.336	0.336	0.000	0.000	0.000	0.000
142	A	2764	LEU	0	0.005	0.015	11.235	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	2765	GLN	0	0.029	0.034	10.752	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	2766	ASP	-1	-0.770	-0.832	11.883	0.274	0.274	0.000	0.000	0.000	0.000
145	A	2767	THR	0	-0.046	-0.040	7.967	0.052	0.052	0.000	0.000	0.000	0.000
146	A	2768	SER	0	-0.083	-0.055	10.892	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	2769	SER	0	-0.048	-0.056	13.477	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	2770	TYR	0	-0.060	-0.029	8.708	-0.183	-0.183	0.000	0.000	0.000	0.000
149	A	2771	ALA	0	0.045	0.023	13.586	0.089	0.089	0.000	0.000	0.000	0.000
150	A	2772	LYS	1	0.777	0.891	13.838	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	2773	ILE	0	0.023	-0.013	12.682	0.032	0.032	0.000	0.000	0.000	0.000
152	A	2774	LEU	0	0.003	0.015	10.838	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	2775	THR	0	-0.014	-0.027	15.428	0.069	0.069	0.000	0.000	0.000	0.000
154	A	2776	CYS	0	-0.052	-0.007	13.814	0.014	0.014	0.000	0.000	0.000	0.000
155	A	2777	PRO	0	0.049	0.031	13.981	0.045	0.045	0.000	0.000	0.000	0.000
156	A	2778	LYS	1	0.901	0.960	16.368	-0.370	-0.370	0.000	0.000	0.000	0.000
157	A	2779	THR	0	0.011	-0.013	17.310	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	2780	LYS	1	0.824	0.931	19.229	0.028	0.028	0.000	0.000	0.000	0.000
159	A	2781	LEU	0	-0.009	0.010	18.628	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	2782	LYS	1	0.846	0.919	17.943	0.208	0.208	0.000	0.000	0.000	0.000
161	A	2783	ILE	0	-0.037	-0.026	11.898	0.077	0.077	0.000	0.000	0.000	0.000
162	A	2784	SER	0	-0.018	-0.029	11.288	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	2785	TYR	0	0.085	0.028	5.324	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	2786	LYS	1	0.953	0.986	5.706	-2.012	-2.012	0.000	0.000	0.000	0.000
165	A	2787	ASP	-1	-0.833	-0.886	7.674	0.728	0.728	0.000	0.000	0.000	0.000
166	A	2788	ALA	0	0.015	0.003	8.210	0.236	0.236	0.000	0.000	0.000	0.000
167	A	2789	ILE	0	-0.004	0.011	2.305	-1.575	-0.204	1.381	-0.891	-1.861	0.004
168	A	2790	ASN	0	-0.041	-0.020	5.399	1.545	1.610	-0.001	0.000	-0.063	0.000
169	A	2791	ARG	1	0.898	0.960	8.078	-0.436	-0.436	0.000	0.000	0.000	0.000
170	A	2792	SER	0	0.017	0.002	6.304	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	2793	MET	0	0.010	0.017	7.602	0.716	0.716	0.000	0.000	0.000	0.000
172	A	2794	VAL	0	-0.031	-0.019	6.442	0.105	0.105	0.000	0.000	0.000	0.000
173	A	2795	GLU	-1	-0.776	-0.843	9.069	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	2796	ASP	-1	-0.911	-0.963	12.179	0.530	0.530	0.000	0.000	0.000	0.000
175	A	2797	ILE	0	0.018	0.012	13.341	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	2798	THR	0	-0.036	-0.045	12.695	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	2799	GLY	0	-0.009	0.004	9.569	-0.166	-0.166	0.000	0.000	0.000	0.000
178	A	2800	LEU	0	-0.052	-0.027	7.602	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	2801	ARG	1	0.841	0.933	1.960	-12.890	-15.014	8.140	-2.596	-3.419	0.027
180	A	2802	LEU	0	0.017	0.009	6.828	-0.567	-0.567	0.000	0.000	0.000	0.000
181	A	2803	LEU	0	-0.024	-0.024	9.561	0.260	0.260	0.000	0.000	0.000	0.000
182	A	2804	GLU	-1	-0.780	-0.872	10.759	0.371	0.371	0.000	0.000	0.000	0.000
183	A	2805	ALA	0	-0.028	-0.030	14.314	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	2806	ALA	0	0.028	0.049	17.347	0.034	0.034	0.000	0.000	0.000	0.000
185	A	2807	SER	0	0.049	0.038	21.134	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	2808	VAL	0	-0.001	-0.007	24.322	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	2809	SER	0	-0.028	-0.032	22.584	0.019	0.019	0.000	0.000	0.000	0.000
188	A	2810	SER	0	0.012	-0.007	20.762	0.008	0.008	0.000	0.000	0.000	0.000
189	A	2811	LYS	1	0.893	0.951	22.503	-0.140	-0.140	0.000	0.000	0.000	0.000

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