FMO DATABASE

FMODB ID: MNYQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2476916.984783
FMO2-HF: Nuclear repulsion	2395464.172662
FMO2-HF: Total energy	-81452.812121
FMO2-MP2: Total energy	-81690.242705

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.
29.266	37.849	1.266	-4.29	-5.561	-0.022

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 : 1.004 / q_NPA : 0.999

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	0.094	0.030	3.790	-2.296	0.250	-0.031	-1.264	-1.250	0.007
4	A	251	GLU	-1	-0.848	-0.934	6.113	-23.465	-23.465	0.000	0.000	0.000	0.000
5	A	252	ASN	0	0.003	-0.007	4.197	3.453	3.582	-0.001	-0.018	-0.111	0.000
6	A	253	GLN	0	0.004	0.012	3.307	0.043	0.856	0.033	-0.261	-0.585	-0.002
7	A	254	MET	0	-0.013	0.007	6.197	2.443	2.443	0.000	0.000	0.000	0.000
8	A	255	ARG	1	0.979	0.994	9.326	19.664	19.664	0.000	0.000	0.000	0.000
9	A	256	TYR	0	0.005	0.002	8.103	1.352	1.352	0.000	0.000	0.000	0.000
10	A	257	ALA	0	0.034	0.013	10.185	1.461	1.461	0.000	0.000	0.000	0.000
11	A	258	GLN	0	-0.028	-0.018	12.238	0.961	0.961	0.000	0.000	0.000	0.000
12	A	259	THR	0	-0.024	-0.001	13.371	1.435	1.435	0.000	0.000	0.000	0.000
13	A	260	GLN	0	-0.006	-0.009	14.573	0.452	0.452	0.000	0.000	0.000	0.000
14	A	261	LEU	0	-0.012	-0.013	16.061	1.055	1.055	0.000	0.000	0.000	0.000
15	A	262	ASP	-1	-0.835	-0.915	18.251	-14.033	-14.033	0.000	0.000	0.000	0.000
16	A	263	LYS	1	0.851	0.932	17.596	16.732	16.732	0.000	0.000	0.000	0.000
17	A	264	LEU	0	-0.029	0.021	19.458	0.528	0.528	0.000	0.000	0.000	0.000
18	A	265	LYS	1	0.912	0.918	23.107	12.510	12.510	0.000	0.000	0.000	0.000
19	A	266	LYS	1	0.882	0.938	26.733	10.534	10.534	0.000	0.000	0.000	0.000
20	A	267	THR	0	0.079	0.066	23.824	0.342	0.342	0.000	0.000	0.000	0.000
21	A	268	ASN	0	0.029	0.004	22.247	0.038	0.038	0.000	0.000	0.000	0.000
22	A	269	VAL	0	-0.022	-0.012	24.268	0.413	0.413	0.000	0.000	0.000	0.000
23	A	270	PHE	0	-0.005	-0.011	22.751	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	271	ASN	0	-0.012	0.007	27.783	0.090	0.090	0.000	0.000	0.000	0.000
25	A	272	ALA	0	0.023	0.021	27.919	0.207	0.207	0.000	0.000	0.000	0.000
26	A	273	THR	0	0.020	0.008	23.827	-0.380	-0.380	0.000	0.000	0.000	0.000
27	A	274	PHE	0	0.015	-0.006	21.370	0.162	0.162	0.000	0.000	0.000	0.000
28	A	275	HIS	0	0.004	0.006	17.911	-0.702	-0.702	0.000	0.000	0.000	0.000
29	A	276	ILE	0	0.000	0.014	14.308	0.270	0.270	0.000	0.000	0.000	0.000
30	A	277	TRP	0	0.002	-0.008	13.273	-0.970	-0.970	0.000	0.000	0.000	0.000
31	A	278	HIS	0	0.029	0.005	12.260	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	279	SER	0	0.000	0.005	14.782	0.816	0.816	0.000	0.000	0.000	0.000
33	A	280	GLY	0	0.043	0.027	15.510	0.340	0.340	0.000	0.000	0.000	0.000
34	A	281	GLN	0	0.038	-0.002	13.958	-1.510	-1.510	0.000	0.000	0.000	0.000
35	A	282	PHE	0	0.005	0.023	14.695	-0.616	-0.616	0.000	0.000	0.000	0.000
36	A	283	GLY	0	0.026	0.017	14.643	-0.704	-0.704	0.000	0.000	0.000	0.000
37	A	284	THR	0	-0.019	-0.025	15.286	0.676	0.676	0.000	0.000	0.000	0.000
38	A	285	ILE	0	0.036	0.008	17.583	-0.643	-0.643	0.000	0.000	0.000	0.000
39	A	286	ASN	0	-0.039	-0.029	20.104	0.220	0.220	0.000	0.000	0.000	0.000
40	A	287	ASN	0	-0.041	-0.028	21.775	0.224	0.224	0.000	0.000	0.000	0.000
41	A	288	PHE	0	0.008	0.039	22.934	0.286	0.286	0.000	0.000	0.000	0.000
42	A	289	ARG	1	0.828	0.871	20.260	10.998	10.998	0.000	0.000	0.000	0.000
43	A	290	LEU	0	-0.003	0.001	18.101	0.512	0.512	0.000	0.000	0.000	0.000
44	A	291	GLY	0	0.005	-0.007	18.743	-0.834	-0.834	0.000	0.000	0.000	0.000
45	A	292	ARG	1	0.791	0.877	20.731	11.296	11.296	0.000	0.000	0.000	0.000
46	A	293	LEU	0	0.026	0.014	18.385	-0.568	-0.568	0.000	0.000	0.000	0.000
47	A	294	PRO	0	0.092	0.048	21.774	0.439	0.439	0.000	0.000	0.000	0.000
48	A	295	SER	0	-0.030	-0.012	22.260	0.307	0.307	0.000	0.000	0.000	0.000
49	A	296	VAL	0	-0.034	-0.019	22.293	0.178	0.178	0.000	0.000	0.000	0.000
50	A	297	PRO	0	0.052	0.037	24.667	-0.374	-0.374	0.000	0.000	0.000	0.000
51	A	298	VAL	0	-0.035	-0.017	23.119	0.384	0.384	0.000	0.000	0.000	0.000
52	A	299	GLU	-1	-0.859	-0.914	26.426	-9.246	-9.246	0.000	0.000	0.000	0.000
53	A	300	TRP	0	0.100	0.024	26.424	-0.303	-0.303	0.000	0.000	0.000	0.000
54	A	301	ASN	0	-0.034	-0.012	29.065	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	302	GLU	-1	-0.749	-0.836	24.613	-11.437	-11.437	0.000	0.000	0.000	0.000
56	A	303	ILE	0	-0.008	-0.002	23.722	-0.327	-0.327	0.000	0.000	0.000	0.000
57	A	304	ASN	0	-0.012	-0.015	25.139	-0.527	-0.527	0.000	0.000	0.000	0.000
58	A	305	ALA	0	0.007	0.006	27.361	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	306	ALA	0	0.018	0.011	21.807	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	307	TRP	0	0.045	0.020	21.067	-0.517	-0.517	0.000	0.000	0.000	0.000
61	A	308	GLY	0	0.000	0.003	24.352	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	309	GLN	0	-0.014	-0.012	23.749	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	310	THR	0	-0.033	-0.029	19.703	-0.454	-0.454	0.000	0.000	0.000	0.000
64	A	311	VAL	0	0.008	0.002	22.232	-0.280	-0.280	0.000	0.000	0.000	0.000
65	A	312	LEU	0	-0.020	-0.002	25.098	0.075	0.075	0.000	0.000	0.000	0.000
66	A	313	LEU	0	0.011	0.013	18.819	0.072	0.072	0.000	0.000	0.000	0.000
67	A	314	LEU	0	-0.006	-0.005	20.543	-0.092	-0.092	0.000	0.000	0.000	0.000
68	A	315	HIS	0	0.007	0.000	22.990	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	316	ALA	0	-0.009	-0.006	25.342	0.251	0.251	0.000	0.000	0.000	0.000
70	A	317	LEU	0	-0.043	-0.018	19.483	0.105	0.105	0.000	0.000	0.000	0.000
71	A	318	ALA	0	0.035	0.016	23.634	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	319	ASN	0	-0.019	-0.014	25.454	0.321	0.321	0.000	0.000	0.000	0.000
73	A	320	LYS	1	0.829	0.933	24.518	12.494	12.494	0.000	0.000	0.000	0.000
74	A	321	MET	0	-0.059	-0.029	20.860	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	322	GLY	0	0.011	0.027	25.903	0.068	0.068	0.000	0.000	0.000	0.000
76	A	323	LEU	0	-0.027	0.006	23.141	0.139	0.139	0.000	0.000	0.000	0.000
77	A	324	LYS	1	0.947	0.971	27.182	9.736	9.736	0.000	0.000	0.000	0.000
78	A	325	PHE	0	-0.011	-0.014	23.285	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	326	GLN	0	0.013	-0.008	26.612	0.779	0.779	0.000	0.000	0.000	0.000
80	A	327	ARG	1	0.861	0.900	24.979	11.956	11.956	0.000	0.000	0.000	0.000
81	A	328	TYR	0	0.002	-0.010	27.431	0.418	0.418	0.000	0.000	0.000	0.000
82	A	329	ARG	1	0.843	0.929	30.174	8.784	8.784	0.000	0.000	0.000	0.000
83	A	330	LEU	0	0.033	0.007	25.423	0.076	0.076	0.000	0.000	0.000	0.000
84	A	331	VAL	0	-0.004	0.006	29.746	0.215	0.215	0.000	0.000	0.000	0.000
85	A	332	PRO	0	-0.016	-0.012	29.577	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	333	TYR	0	0.013	0.002	31.137	0.338	0.338	0.000	0.000	0.000	0.000
87	A	334	GLY	0	0.055	0.032	31.379	0.106	0.106	0.000	0.000	0.000	0.000
88	A	335	ASN	0	-0.011	-0.012	29.796	-0.188	-0.188	0.000	0.000	0.000	0.000
89	A	336	HIS	1	0.891	0.950	30.880	8.852	8.852	0.000	0.000	0.000	0.000
90	A	337	SER	0	0.064	0.036	28.620	0.205	0.205	0.000	0.000	0.000	0.000
91	A	338	TYR	0	-0.021	-0.008	30.146	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	339	LEU	0	0.006	0.010	26.507	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	340	GLU	-1	-0.818	-0.899	30.910	-8.384	-8.384	0.000	0.000	0.000	0.000
94	A	341	SER	0	0.034	0.010	32.777	-0.318	-0.318	0.000	0.000	0.000	0.000
95	A	342	LEU	0	-0.075	-0.043	32.603	0.313	0.313	0.000	0.000	0.000	0.000
96	A	343	THR	0	0.002	-0.003	34.969	0.093	0.093	0.000	0.000	0.000	0.000
97	A	344	ASP	-1	-0.888	-0.940	36.653	-8.180	-8.180	0.000	0.000	0.000	0.000
98	A	345	LYS	1	0.938	0.953	37.771	7.408	7.408	0.000	0.000	0.000	0.000
99	A	346	SER	0	0.011	0.015	40.100	0.073	0.073	0.000	0.000	0.000	0.000
100	A	347	LYS	1	0.832	0.937	32.802	9.454	9.454	0.000	0.000	0.000	0.000
101	A	348	GLU	-1	-0.873	-0.937	35.603	-8.338	-8.338	0.000	0.000	0.000	0.000
102	A	349	LEU	0	-0.045	-0.032	30.026	-0.211	-0.211	0.000	0.000	0.000	0.000
103	A	350	PRO	0	0.031	0.027	30.852	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	351	LEU	0	-0.010	-0.024	24.868	-0.281	-0.281	0.000	0.000	0.000	0.000
105	A	352	TYR	0	-0.010	-0.015	27.854	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	353	CYS	0	-0.035	0.002	29.588	0.157	0.157	0.000	0.000	0.000	0.000
107	A	354	SER	0	-0.034	-0.020	31.180	0.128	0.128	0.000	0.000	0.000	0.000
108	A	355	GLY	0	0.033	-0.002	32.177	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	356	GLY	0	0.013	0.015	33.243	0.017	0.017	0.000	0.000	0.000	0.000
110	A	357	LEU	0	0.037	0.015	32.260	-0.290	-0.290	0.000	0.000	0.000	0.000
111	A	358	ARG	1	0.872	0.928	28.557	10.342	10.342	0.000	0.000	0.000	0.000
112	A	359	PHE	0	0.001	-0.009	31.367	0.008	0.008	0.000	0.000	0.000	0.000
113	A	360	PHE	0	-0.014	-0.004	34.474	0.119	0.119	0.000	0.000	0.000	0.000
114	A	361	TRP	0	0.006	0.030	32.736	0.136	0.136	0.000	0.000	0.000	0.000
115	A	362	ASP	-1	-0.791	-0.897	34.472	-8.880	-8.880	0.000	0.000	0.000	0.000
116	A	363	ASN	0	-0.002	-0.023	30.632	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	364	LYS	1	0.875	0.964	30.457	8.079	8.079	0.000	0.000	0.000	0.000
118	A	365	PHE	0	0.071	0.029	25.397	-0.276	-0.276	0.000	0.000	0.000	0.000
119	A	366	ASP	-1	-0.702	-0.850	26.054	-11.991	-11.991	0.000	0.000	0.000	0.000
120	A	367	HIS	0	-0.014	-0.031	26.036	-0.292	-0.292	0.000	0.000	0.000	0.000
121	A	368	ALA	0	0.014	0.022	27.493	-0.235	-0.235	0.000	0.000	0.000	0.000
122	A	369	MET	0	-0.011	0.014	22.509	-0.533	-0.533	0.000	0.000	0.000	0.000
123	A	370	VAL	0	-0.023	-0.005	22.598	-0.646	-0.646	0.000	0.000	0.000	0.000
124	A	371	ALA	0	0.017	0.018	23.557	-0.364	-0.364	0.000	0.000	0.000	0.000
125	A	372	PHE	0	0.030	-0.004	19.999	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	373	LEU	0	0.020	0.006	16.795	-0.398	-0.398	0.000	0.000	0.000	0.000
127	A	374	ASP	-1	-0.795	-0.866	20.089	-13.623	-13.623	0.000	0.000	0.000	0.000
128	A	375	CYS	0	-0.018	-0.007	22.163	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	376	VAL	0	-0.027	-0.016	16.657	-0.317	-0.317	0.000	0.000	0.000	0.000
130	A	377	GLN	0	0.033	0.002	16.188	-1.637	-1.637	0.000	0.000	0.000	0.000
131	A	378	GLN	0	-0.002	0.003	18.585	0.071	0.071	0.000	0.000	0.000	0.000
132	A	379	PHE	0	-0.001	0.000	16.670	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	380	LYS	1	0.882	0.945	13.025	21.762	21.762	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.954	-0.990	16.434	-16.247	-16.247	0.000	0.000	0.000	0.000
135	A	382	GLU	-1	-0.930	-0.969	18.353	-13.211	-13.211	0.000	0.000	0.000	0.000
136	A	383	VAL	0	-0.077	-0.041	15.217	0.155	0.155	0.000	0.000	0.000	0.000
137	A	384	GLU	-1	-0.803	-0.889	12.101	-25.285	-25.285	0.000	0.000	0.000	0.000
138	A	385	LYS	1	0.884	0.971	15.899	13.539	13.539	0.000	0.000	0.000	0.000
139	A	386	GLY	0	0.015	0.008	19.208	0.362	0.362	0.000	0.000	0.000	0.000
140	A	387	GLU	-1	-0.825	-0.904	17.827	-17.440	-17.440	0.000	0.000	0.000	0.000
141	A	388	THR	0	-0.039	0.000	15.189	-0.591	-0.591	0.000	0.000	0.000	0.000
142	A	389	ARG	1	0.816	0.869	11.283	19.357	19.357	0.000	0.000	0.000	0.000
143	A	390	PHE	0	-0.032	-0.011	10.488	-2.979	-2.979	0.000	0.000	0.000	0.000
144	A	391	CYS	0	-0.046	-0.028	7.997	0.240	0.240	0.000	0.000	0.000	0.000
145	A	392	LEU	0	-0.073	-0.031	8.716	-1.757	-1.757	0.000	0.000	0.000	0.000
146	A	393	PRO	0	0.004	0.004	5.736	-1.226	-1.226	0.000	0.000	0.000	0.000
147	A	394	TYR	0	-0.053	-0.022	4.552	-3.569	-3.439	-0.001	-0.004	-0.125	0.000
148	A	395	ARG	1	0.969	0.992	8.814	34.698	34.698	0.000	0.000	0.000	0.000
149	A	396	MET	0	0.000	0.002	11.060	0.778	0.778	0.000	0.000	0.000	0.000
150	A	397	ASP	-1	-0.801	-0.890	14.668	-16.608	-16.608	0.000	0.000	0.000	0.000
151	A	398	VAL	0	0.029	-0.005	17.388	0.525	0.525	0.000	0.000	0.000	0.000
152	A	399	GLU	-1	-0.926	-0.945	20.685	-12.822	-12.822	0.000	0.000	0.000	0.000
153	A	400	LYS	1	0.839	0.900	19.299	16.470	16.470	0.000	0.000	0.000	0.000
154	A	401	GLY	0	-0.048	-0.006	20.816	0.298	0.298	0.000	0.000	0.000	0.000
155	A	402	LYS	1	0.898	0.942	16.153	15.798	15.798	0.000	0.000	0.000	0.000
156	A	403	ILE	0	-0.005	0.015	11.487	-0.096	-0.096	0.000	0.000	0.000	0.000
157	A	404	GLU	-1	-0.799	-0.899	8.996	-30.890	-30.890	0.000	0.000	0.000	0.000
158	A	405	ASP	-1	-0.834	-0.915	5.194	-41.510	-41.508	-0.001	-0.002	0.001	0.000
159	A	406	THR	0	-0.008	-0.028	4.842	-1.267	-1.267	0.000	0.000	0.000	0.000
160	A	407	GLY	0	-0.064	-0.033	2.548	-10.446	-9.444	0.498	-0.546	-0.954	-0.003
161	A	408	GLY	0	0.011	0.016	2.832	-12.329	-8.584	0.766	-2.171	-2.341	-0.024
162	A	409	SER	0	-0.073	-0.031	3.925	4.211	4.427	0.003	-0.024	-0.196	0.000
163	A	410	GLY	0	0.029	0.019	7.085	1.996	1.996	0.000	0.000	0.000	0.000
164	A	411	GLY	0	-0.001	0.012	8.843	2.424	2.424	0.000	0.000	0.000	0.000
165	A	412	SER	0	-0.010	-0.013	10.887	-1.326	-1.326	0.000	0.000	0.000	0.000
166	A	413	TYR	0	-0.041	-0.047	10.037	2.092	2.092	0.000	0.000	0.000	0.000
167	A	414	SER	0	-0.023	-0.012	15.023	-0.168	-0.168	0.000	0.000	0.000	0.000
168	A	415	ILE	0	0.055	0.022	18.449	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	416	LYS	1	0.942	0.976	19.573	13.343	13.343	0.000	0.000	0.000	0.000
170	A	417	THR	0	0.002	-0.026	22.374	-0.168	-0.168	0.000	0.000	0.000	0.000
171	A	418	GLN	0	-0.035	-0.022	24.680	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	419	PHE	0	-0.056	-0.034	25.226	-0.302	-0.302	0.000	0.000	0.000	0.000
173	A	420	ASN	0	-0.022	0.001	19.280	-0.651	-0.651	0.000	0.000	0.000	0.000
174	A	421	SER	0	0.013	0.006	19.954	0.416	0.416	0.000	0.000	0.000	0.000
175	A	422	GLU	-1	-0.852	-0.931	20.765	-11.907	-11.907	0.000	0.000	0.000	0.000
176	A	423	GLU	-1	-0.853	-0.940	17.331	-13.957	-13.957	0.000	0.000	0.000	0.000
177	A	424	GLN	0	-0.016	-0.004	15.852	-0.433	-0.433	0.000	0.000	0.000	0.000
178	A	425	TRP	0	-0.007	0.005	16.106	-0.804	-0.804	0.000	0.000	0.000	0.000
179	A	426	THR	0	0.000	-0.010	16.166	-0.300	-0.300	0.000	0.000	0.000	0.000
180	A	427	LYS	1	0.910	0.981	9.494	23.503	23.503	0.000	0.000	0.000	0.000
181	A	428	ALA	0	0.016	0.003	12.655	-1.316	-1.316	0.000	0.000	0.000	0.000
182	A	429	LEU	0	0.039	0.014	14.167	-0.735	-0.735	0.000	0.000	0.000	0.000
183	A	430	LYS	1	0.800	0.916	10.758	20.672	20.672	0.000	0.000	0.000	0.000
184	A	431	PHE	0	-0.005	0.001	7.276	-1.025	-1.025	0.000	0.000	0.000	0.000
185	A	432	MET	0	0.003	0.017	10.809	-0.510	-0.510	0.000	0.000	0.000	0.000
186	A	433	LEU	0	0.008	-0.008	13.961	0.001	0.001	0.000	0.000	0.000	0.000
187	A	434	THR	0	-0.034	-0.026	7.762	0.193	0.193	0.000	0.000	0.000	0.000
188	A	435	ASN	0	0.037	0.003	10.540	-2.115	-2.115	0.000	0.000	0.000	0.000
189	A	436	LEU	0	0.030	0.014	12.193	0.589	0.589	0.000	0.000	0.000	0.000
190	A	437	LYS	1	0.781	0.899	12.351	18.795	18.795	0.000	0.000	0.000	0.000
191	A	438	TRP	0	-0.018	-0.023	6.682	0.516	0.516	0.000	0.000	0.000	0.000
192	A	439	GLY	0	0.034	0.014	12.768	0.430	0.430	0.000	0.000	0.000	0.000
193	A	440	LEU	0	0.011	0.011	15.804	0.851	0.851	0.000	0.000	0.000	0.000
194	A	441	ALA	0	-0.013	0.004	14.487	0.870	0.870	0.000	0.000	0.000	0.000
195	A	442	TRP	0	0.042	0.040	14.549	0.360	0.360	0.000	0.000	0.000	0.000
196	A	443	VAL	0	0.037	0.004	16.922	0.774	0.774	0.000	0.000	0.000	0.000
197	A	444	SER	0	-0.103	-0.068	19.951	1.006	1.006	0.000	0.000	0.000	0.000
198	A	445	SER	0	-0.056	-0.049	18.260	0.472	0.472	0.000	0.000	0.000	0.000
199	A	446	GLN	0	-0.012	0.000	17.643	0.970	0.970	0.000	0.000	0.000	0.000
200	A	447	PHE	0	-0.011	0.015	21.805	0.513	0.513	0.000	0.000	0.000	0.000

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