FMO DATABASE

FMODB ID: 2NQVR

Calculation Name: 4DDP-A-Xray372

Preferred Name: Beclin-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4DDP

Chain ID: A

ChEMBL ID: CHEMBL4296010

UniProt ID: Q14457

Base Structure: X-ray

Registration Date: 2023-09-23

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2483716.019704
FMO2-HF: Nuclear repulsion	2402262.321862
FMO2-HF: Total energy	-81453.697842
FMO2-MP2: Total energy	-81691.186659

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:248:LYS)

Summations of interaction energy for fragment #1(A:248:LYS)

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.
-24.397	-16.421	15.738	-11.047	-12.667	-0.119

Interaction energy analysis for fragmet #1(A:248:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.957

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	250	VAL	0	0.039	0.014	3.853	-2.678	-0.803	-0.006	-0.873	-0.995	0.005
4	A	251	GLU	-1	-0.811	-0.914	5.484	-26.204	-26.204	0.000	0.000	0.000	0.000
5	A	252	ASN	0	0.015	0.005	4.394	2.497	2.577	-0.001	-0.005	-0.074	0.000
6	A	253	GLN	0	0.005	0.015	3.002	-9.451	-7.577	0.279	-0.768	-1.385	-0.008
7	A	254	MET	0	-0.002	0.016	5.906	2.694	2.694	0.000	0.000	0.000	0.000
8	A	255	ARG	1	0.888	0.933	9.316	20.268	20.268	0.000	0.000	0.000	0.000
9	A	256	TYR	0	0.005	0.020	8.115	1.836	1.836	0.000	0.000	0.000	0.000
10	A	257	ALA	0	0.042	0.023	9.992	1.666	1.666	0.000	0.000	0.000	0.000
11	A	258	GLN	0	-0.033	-0.035	11.756	1.168	1.168	0.000	0.000	0.000	0.000
12	A	259	THR	0	-0.014	-0.021	13.077	1.739	1.739	0.000	0.000	0.000	0.000
13	A	260	GLN	0	0.024	0.025	14.479	0.887	0.887	0.000	0.000	0.000	0.000
14	A	261	LEU	0	0.010	0.000	16.124	1.171	1.171	0.000	0.000	0.000	0.000
15	A	262	ASP	-1	-0.797	-0.889	17.600	-15.245	-15.245	0.000	0.000	0.000	0.000
16	A	263	LYS	1	0.853	0.923	17.528	17.328	17.328	0.000	0.000	0.000	0.000
17	A	264	LEU	0	-0.027	0.022	18.912	0.744	0.744	0.000	0.000	0.000	0.000
18	A	265	LYS	1	0.882	0.916	22.727	12.948	12.948	0.000	0.000	0.000	0.000
19	A	266	LYS	1	0.889	0.934	25.960	10.924	10.924	0.000	0.000	0.000	0.000
20	A	267	THR	0	0.079	0.053	22.514	0.432	0.432	0.000	0.000	0.000	0.000
21	A	268	ASN	0	-0.014	-0.003	21.632	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	269	VAL	0	-0.013	-0.003	23.428	0.461	0.461	0.000	0.000	0.000	0.000
23	A	270	PHE	0	0.001	-0.003	21.589	-0.263	-0.263	0.000	0.000	0.000	0.000
24	A	271	ASN	0	-0.002	-0.003	26.884	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	272	ALA	0	0.018	0.022	27.480	0.343	0.343	0.000	0.000	0.000	0.000
26	A	273	THR	0	0.000	0.007	23.360	-0.379	-0.379	0.000	0.000	0.000	0.000
27	A	274	PHE	0	0.056	0.020	20.922	0.185	0.185	0.000	0.000	0.000	0.000
28	A	275	HIS	0	0.024	0.017	16.692	-1.062	-1.062	0.000	0.000	0.000	0.000
29	A	276	ILE	0	-0.006	0.005	13.919	0.397	0.397	0.000	0.000	0.000	0.000
30	A	277	TRP	0	-0.017	-0.002	12.941	-1.026	-1.026	0.000	0.000	0.000	0.000
31	A	278	HIS	0	0.039	0.002	11.710	-0.283	-0.283	0.000	0.000	0.000	0.000
32	A	279	SER	0	-0.013	0.000	14.301	1.040	1.040	0.000	0.000	0.000	0.000
33	A	280	GLY	0	0.073	0.044	14.796	0.353	0.353	0.000	0.000	0.000	0.000
34	A	281	GLN	0	0.029	-0.007	13.597	-1.798	-1.798	0.000	0.000	0.000	0.000
35	A	282	PHE	0	0.014	0.020	14.030	-0.805	-0.805	0.000	0.000	0.000	0.000
36	A	283	GLY	0	0.038	0.018	14.123	-1.037	-1.037	0.000	0.000	0.000	0.000
37	A	284	THR	0	-0.032	-0.029	14.715	0.829	0.829	0.000	0.000	0.000	0.000
38	A	285	ILE	0	0.038	0.013	16.971	-0.840	-0.840	0.000	0.000	0.000	0.000
39	A	286	ASN	0	-0.051	-0.047	19.630	0.311	0.311	0.000	0.000	0.000	0.000
40	A	287	ASN	0	-0.024	-0.015	21.193	0.380	0.380	0.000	0.000	0.000	0.000
41	A	288	PHE	0	-0.016	0.017	22.226	0.038	0.038	0.000	0.000	0.000	0.000
42	A	289	ARG	1	0.841	0.867	19.736	11.562	11.562	0.000	0.000	0.000	0.000
43	A	290	LEU	0	-0.019	-0.009	17.261	0.545	0.545	0.000	0.000	0.000	0.000
44	A	291	GLY	0	0.000	-0.008	18.206	-0.930	-0.930	0.000	0.000	0.000	0.000
45	A	292	ARG	1	0.741	0.841	20.113	12.285	12.285	0.000	0.000	0.000	0.000
46	A	293	LEU	0	0.017	0.007	17.789	-0.702	-0.702	0.000	0.000	0.000	0.000
47	A	294	PRO	0	0.050	0.025	21.762	0.533	0.533	0.000	0.000	0.000	0.000
48	A	295	SER	0	-0.006	0.003	21.957	0.344	0.344	0.000	0.000	0.000	0.000
49	A	296	VAL	0	-0.031	-0.017	22.187	0.221	0.221	0.000	0.000	0.000	0.000
50	A	297	PRO	0	0.049	0.034	23.942	-0.464	-0.464	0.000	0.000	0.000	0.000
51	A	298	VAL	0	-0.033	-0.024	22.591	0.412	0.412	0.000	0.000	0.000	0.000
52	A	299	GLU	-1	-0.836	-0.900	25.857	-9.710	-9.710	0.000	0.000	0.000	0.000
53	A	300	TRP	0	0.084	0.015	25.471	-0.414	-0.414	0.000	0.000	0.000	0.000
54	A	301	ASN	0	-0.052	-0.027	28.431	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	302	GLU	-1	-0.739	-0.823	23.960	-12.229	-12.229	0.000	0.000	0.000	0.000
56	A	303	ILE	0	0.014	0.014	22.981	-0.354	-0.354	0.000	0.000	0.000	0.000
57	A	304	ASN	0	0.010	-0.014	24.434	-0.677	-0.677	0.000	0.000	0.000	0.000
58	A	305	ALA	0	0.003	0.004	26.934	0.008	0.008	0.000	0.000	0.000	0.000
59	A	306	ALA	0	0.003	0.007	21.239	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	307	TRP	0	0.058	0.019	20.273	-0.625	-0.625	0.000	0.000	0.000	0.000
61	A	308	GLY	0	0.004	0.003	23.790	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	309	GLN	0	-0.037	-0.013	22.982	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	310	THR	0	-0.023	-0.025	19.312	-0.502	-0.502	0.000	0.000	0.000	0.000
64	A	311	VAL	0	-0.005	-0.005	21.709	-0.376	-0.376	0.000	0.000	0.000	0.000
65	A	312	LEU	0	0.000	0.006	24.261	0.041	0.041	0.000	0.000	0.000	0.000
66	A	313	LEU	0	0.011	0.013	18.095	0.094	0.094	0.000	0.000	0.000	0.000
67	A	314	LEU	0	-0.009	-0.002	18.503	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	315	HIS	0	0.030	0.008	21.332	-0.096	-0.096	0.000	0.000	0.000	0.000
69	A	316	ALA	0	-0.016	-0.009	24.044	0.290	0.290	0.000	0.000	0.000	0.000
70	A	317	LEU	0	-0.033	-0.020	17.838	0.171	0.171	0.000	0.000	0.000	0.000
71	A	318	ALA	0	0.022	0.011	21.857	0.025	0.025	0.000	0.000	0.000	0.000
72	A	319	ASN	0	-0.027	-0.014	23.374	0.465	0.465	0.000	0.000	0.000	0.000
73	A	320	LYS	1	0.800	0.908	23.257	13.327	13.327	0.000	0.000	0.000	0.000
74	A	321	MET	0	-0.040	-0.013	18.956	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	322	GLY	0	0.010	0.021	24.062	0.114	0.114	0.000	0.000	0.000	0.000
76	A	323	LEU	0	-0.037	-0.003	21.029	0.200	0.200	0.000	0.000	0.000	0.000
77	A	324	LYS	1	0.906	0.948	25.084	10.667	10.667	0.000	0.000	0.000	0.000
78	A	325	PHE	0	-0.009	-0.007	21.007	0.105	0.105	0.000	0.000	0.000	0.000
79	A	326	GLN	0	0.057	0.025	23.963	0.779	0.779	0.000	0.000	0.000	0.000
80	A	327	ARG	1	0.837	0.878	22.916	12.904	12.904	0.000	0.000	0.000	0.000
81	A	328	TYR	0	-0.004	-0.015	24.770	0.559	0.559	0.000	0.000	0.000	0.000
82	A	329	ARG	1	0.843	0.916	28.124	9.405	9.405	0.000	0.000	0.000	0.000
83	A	330	LEU	0	0.029	0.012	23.353	0.061	0.061	0.000	0.000	0.000	0.000
84	A	331	VAL	0	0.006	0.006	27.770	0.293	0.293	0.000	0.000	0.000	0.000
85	A	332	PRO	0	-0.014	-0.012	27.855	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	333	TYR	0	0.015	0.005	29.895	0.374	0.374	0.000	0.000	0.000	0.000
87	A	334	GLY	0	0.079	0.043	30.882	0.125	0.125	0.000	0.000	0.000	0.000
88	A	335	ASN	0	-0.019	-0.009	29.156	-0.237	-0.237	0.000	0.000	0.000	0.000
89	A	336	HIS	1	0.872	0.931	30.233	9.613	9.613	0.000	0.000	0.000	0.000
90	A	337	SER	0	0.035	0.025	28.026	0.211	0.211	0.000	0.000	0.000	0.000
91	A	338	TYR	0	-0.080	-0.051	29.000	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	339	LEU	0	0.000	0.008	24.665	-0.260	-0.260	0.000	0.000	0.000	0.000
93	A	340	GLU	-1	-0.779	-0.854	29.296	-8.883	-8.883	0.000	0.000	0.000	0.000
94	A	341	SER	0	0.021	0.003	30.821	-0.325	-0.325	0.000	0.000	0.000	0.000
95	A	342	LEU	0	-0.087	-0.050	29.942	0.352	0.352	0.000	0.000	0.000	0.000
96	A	343	THR	0	0.000	-0.005	32.980	0.134	0.134	0.000	0.000	0.000	0.000
97	A	344	ASP	-1	-0.844	-0.921	34.253	-8.797	-8.797	0.000	0.000	0.000	0.000
98	A	345	LYS	1	0.937	0.959	35.528	7.650	7.650	0.000	0.000	0.000	0.000
99	A	346	SER	0	0.026	0.021	37.901	0.199	0.199	0.000	0.000	0.000	0.000
100	A	347	LYS	1	0.815	0.913	30.705	10.184	10.184	0.000	0.000	0.000	0.000
101	A	348	GLU	-1	-0.838	-0.920	33.642	-9.016	-9.016	0.000	0.000	0.000	0.000
102	A	349	LEU	0	-0.051	-0.027	28.204	-0.283	-0.283	0.000	0.000	0.000	0.000
103	A	350	PRO	0	0.037	0.025	29.572	-0.220	-0.220	0.000	0.000	0.000	0.000
104	A	351	LEU	0	-0.024	-0.021	23.989	-0.278	-0.278	0.000	0.000	0.000	0.000
105	A	352	TYR	0	-0.002	-0.011	27.087	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	353	CYS	0	-0.019	0.014	28.736	0.204	0.204	0.000	0.000	0.000	0.000
107	A	354	SER	0	-0.008	-0.005	30.366	0.166	0.166	0.000	0.000	0.000	0.000
108	A	355	GLY	0	0.030	0.007	31.548	-0.232	-0.232	0.000	0.000	0.000	0.000
109	A	356	GLY	0	0.015	0.019	32.927	0.126	0.126	0.000	0.000	0.000	0.000
110	A	357	LEU	0	0.036	0.007	31.514	-0.280	-0.280	0.000	0.000	0.000	0.000
111	A	358	ARG	1	0.808	0.876	27.586	11.203	11.203	0.000	0.000	0.000	0.000
112	A	359	PHE	0	-0.003	0.004	30.586	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	360	PHE	0	-0.013	-0.006	33.610	0.140	0.140	0.000	0.000	0.000	0.000
114	A	361	TRP	0	0.007	0.014	32.055	0.133	0.133	0.000	0.000	0.000	0.000
115	A	362	ASP	-1	-0.788	-0.890	33.308	-9.544	-9.544	0.000	0.000	0.000	0.000
116	A	363	ASN	0	-0.023	-0.032	29.026	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	364	LYS	1	0.859	0.938	29.188	8.568	8.568	0.000	0.000	0.000	0.000
118	A	365	PHE	0	0.053	0.029	24.609	-0.310	-0.310	0.000	0.000	0.000	0.000
119	A	366	ASP	-1	-0.712	-0.832	24.919	-13.063	-13.063	0.000	0.000	0.000	0.000
120	A	367	HIS	0	0.016	-0.007	24.585	-0.383	-0.383	0.000	0.000	0.000	0.000
121	A	368	ALA	0	0.013	0.025	25.700	-0.306	-0.306	0.000	0.000	0.000	0.000
122	A	369	MET	0	0.004	0.010	21.393	-0.601	-0.601	0.000	0.000	0.000	0.000
123	A	370	VAL	0	-0.020	-0.003	20.919	-0.846	-0.846	0.000	0.000	0.000	0.000
124	A	371	ALA	0	0.017	0.014	21.577	-0.428	-0.428	0.000	0.000	0.000	0.000
125	A	372	PHE	0	0.033	0.002	18.649	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	373	LEU	0	-0.009	-0.002	14.888	-0.447	-0.447	0.000	0.000	0.000	0.000
127	A	374	ASP	-1	-0.762	-0.840	17.823	-15.006	-15.006	0.000	0.000	0.000	0.000
128	A	375	CYS	0	-0.045	-0.012	19.795	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	376	VAL	0	-0.005	-0.016	14.411	-0.291	-0.291	0.000	0.000	0.000	0.000
130	A	377	GLN	0	0.002	-0.001	14.210	-2.041	-2.041	0.000	0.000	0.000	0.000
131	A	378	GLN	0	0.008	-0.007	16.426	0.167	0.167	0.000	0.000	0.000	0.000
132	A	379	PHE	0	0.015	-0.003	14.760	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	380	LYS	1	0.786	0.884	11.051	23.429	23.429	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.847	-0.930	14.500	-19.627	-19.627	0.000	0.000	0.000	0.000
135	A	382	GLU	-1	-0.845	-0.890	16.706	-13.800	-13.800	0.000	0.000	0.000	0.000
136	A	383	VAL	0	-0.067	-0.037	13.463	0.108	0.108	0.000	0.000	0.000	0.000
137	A	384	GLU	-1	-0.789	-0.894	10.551	-28.046	-28.046	0.000	0.000	0.000	0.000
138	A	385	LYS	1	0.777	0.886	14.507	14.787	14.787	0.000	0.000	0.000	0.000
139	A	386	GLY	0	0.013	-0.003	17.432	0.976	0.976	0.000	0.000	0.000	0.000
140	A	387	GLU	-1	-0.836	-0.881	17.066	-17.674	-17.674	0.000	0.000	0.000	0.000
141	A	388	THR	0	-0.026	-0.002	14.843	-0.866	-0.866	0.000	0.000	0.000	0.000
142	A	389	ARG	1	0.809	0.857	11.060	19.684	19.684	0.000	0.000	0.000	0.000
143	A	390	PHE	0	-0.015	0.002	9.941	-3.510	-3.510	0.000	0.000	0.000	0.000
144	A	391	CYS	0	-0.043	-0.033	7.062	-0.345	-0.345	0.000	0.000	0.000	0.000
145	A	392	LEU	0	-0.045	-0.009	7.398	-1.926	-1.926	0.000	0.000	0.000	0.000
146	A	393	PRO	0	-0.033	-0.008	3.939	-2.255	-2.066	-0.001	-0.023	-0.165	0.000
147	A	394	TYR	0	-0.034	-0.014	3.441	-15.246	-14.092	0.020	-0.399	-0.775	-0.002
148	A	395	ARG	1	0.941	0.961	6.306	41.795	41.795	0.000	0.000	0.000	0.000
149	A	396	MET	0	-0.001	0.012	8.693	1.096	1.096	0.000	0.000	0.000	0.000
150	A	397	ASP	-1	-0.781	-0.875	12.327	-17.982	-17.982	0.000	0.000	0.000	0.000
151	A	398	VAL	0	0.033	0.008	15.394	0.647	0.647	0.000	0.000	0.000	0.000
152	A	399	GLU	-1	-0.869	-0.915	18.626	-14.279	-14.279	0.000	0.000	0.000	0.000
153	A	400	LYS	1	0.801	0.880	17.384	17.807	17.807	0.000	0.000	0.000	0.000
154	A	401	GLY	0	-0.058	-0.025	19.157	0.401	0.401	0.000	0.000	0.000	0.000
155	A	402	LYS	1	0.891	0.934	14.713	17.087	17.087	0.000	0.000	0.000	0.000
156	A	403	ILE	0	0.006	0.017	10.099	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	404	GLU	-1	-0.747	-0.826	7.042	-37.576	-37.576	0.000	0.000	0.000	0.000
158	A	405	ASP	-1	-0.723	-0.832	4.993	-44.967	-44.934	-0.001	-0.003	-0.030	0.000
159	A	406	THR	0	-0.012	-0.039	3.296	-0.187	0.589	0.009	-0.350	-0.434	-0.002
160	A	407	GLY	0	-0.006	-0.004	1.757	-46.804	-48.165	12.015	-6.022	-4.632	-0.073
161	A	408	GLY	0	0.002	0.012	2.232	-7.726	-4.640	3.412	-2.592	-3.907	-0.039
162	A	409	SER	0	-0.052	-0.062	3.609	4.910	5.180	0.012	-0.012	-0.270	0.000
163	A	410	GLY	0	0.006	0.012	6.755	2.832	2.832	0.000	0.000	0.000	0.000
164	A	411	GLY	0	0.016	0.020	8.520	2.190	2.190	0.000	0.000	0.000	0.000
165	A	412	SER	0	-0.018	-0.025	10.291	-2.571	-2.571	0.000	0.000	0.000	0.000
166	A	413	TYR	0	-0.035	-0.028	9.952	2.744	2.744	0.000	0.000	0.000	0.000
167	A	414	SER	0	-0.026	-0.018	14.368	-0.340	-0.340	0.000	0.000	0.000	0.000
168	A	415	ILE	0	0.047	0.012	17.158	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	416	LYS	1	0.903	0.973	18.703	14.914	14.914	0.000	0.000	0.000	0.000
170	A	417	THR	0	0.019	-0.023	21.618	-0.199	-0.199	0.000	0.000	0.000	0.000
171	A	418	GLN	0	0.007	0.010	23.819	0.024	0.024	0.000	0.000	0.000	0.000
172	A	419	PHE	0	-0.042	-0.026	24.215	-0.433	-0.433	0.000	0.000	0.000	0.000
173	A	420	ASN	0	-0.020	-0.003	18.679	-0.867	-0.867	0.000	0.000	0.000	0.000
174	A	421	SER	0	0.023	-0.003	19.361	0.459	0.459	0.000	0.000	0.000	0.000
175	A	422	GLU	-1	-0.805	-0.871	19.813	-12.701	-12.701	0.000	0.000	0.000	0.000
176	A	423	GLU	-1	-0.814	-0.917	16.693	-14.817	-14.817	0.000	0.000	0.000	0.000
177	A	424	GLN	0	-0.016	0.012	15.098	-0.541	-0.541	0.000	0.000	0.000	0.000
178	A	425	TRP	0	-0.033	-0.015	15.225	-1.067	-1.067	0.000	0.000	0.000	0.000
179	A	426	THR	0	0.000	-0.008	15.713	-0.486	-0.486	0.000	0.000	0.000	0.000
180	A	427	LYS	1	0.809	0.917	7.756	28.777	28.777	0.000	0.000	0.000	0.000
181	A	428	ALA	0	0.006	0.000	11.691	-1.956	-1.956	0.000	0.000	0.000	0.000
182	A	429	LEU	0	0.028	0.010	13.468	-1.110	-1.110	0.000	0.000	0.000	0.000
183	A	430	LYS	1	0.800	0.910	10.008	22.608	22.608	0.000	0.000	0.000	0.000
184	A	431	PHE	0	-0.017	0.004	6.025	-1.253	-1.253	0.000	0.000	0.000	0.000
185	A	432	MET	0	0.014	0.022	10.232	-0.928	-0.928	0.000	0.000	0.000	0.000
186	A	433	LEU	0	0.003	0.004	13.248	0.082	0.082	0.000	0.000	0.000	0.000
187	A	434	THR	0	-0.033	-0.033	7.078	0.246	0.246	0.000	0.000	0.000	0.000
188	A	435	ASN	0	0.000	-0.038	8.350	-3.046	-3.046	0.000	0.000	0.000	0.000
189	A	436	LEU	0	0.038	0.019	10.545	1.005	1.005	0.000	0.000	0.000	0.000
190	A	437	LYS	1	0.781	0.898	12.067	20.268	20.268	0.000	0.000	0.000	0.000
191	A	438	TRP	0	-0.013	-0.025	5.818	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	439	GLY	0	0.036	0.016	11.345	0.876	0.876	0.000	0.000	0.000	0.000
193	A	440	LEU	0	-0.002	0.003	14.036	1.082	1.082	0.000	0.000	0.000	0.000
194	A	441	ALA	0	-0.021	-0.009	13.429	1.122	1.122	0.000	0.000	0.000	0.000
195	A	442	TRP	0	0.036	0.033	13.455	0.650	0.650	0.000	0.000	0.000	0.000
196	A	443	VAL	0	0.032	0.006	15.414	1.005	1.005	0.000	0.000	0.000	0.000
197	A	444	SER	0	-0.049	-0.039	18.539	1.223	1.223	0.000	0.000	0.000	0.000
198	A	445	SER	0	-0.060	-0.033	17.163	0.509	0.509	0.000	0.000	0.000	0.000
199	A	446	GLN	0	0.010	-0.001	16.645	1.113	1.113	0.000	0.000	0.000	0.000
200	A	447	PHE	0	-0.010	0.013	20.091	0.587	0.587	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:248:LYS)