FMO DATABASE

FMODB ID: 7671K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2478266.526025
FMO2-HF: Nuclear repulsion	2396813.103185
FMO2-HF: Total energy	-81453.422841
FMO2-MP2: Total energy	-81690.881624

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.
26.633	35.994	1.703	-4.608	-6.457	-0.023

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 : 1.003 / q_NPA : 1.005

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	0.074	0.025	3.790	-2.466	0.165	-0.031	-1.328	-1.272	0.008
4	A	251	GLU	-1	-0.817	-0.914	6.189	-24.492	-24.492	0.000	0.000	0.000	0.000
5	A	252	ASN	0	0.000	-0.011	4.230	2.948	3.053	-0.001	-0.011	-0.093	0.000
6	A	253	GLN	0	0.003	0.014	3.522	-2.478	-1.615	0.039	-0.279	-0.623	-0.002
7	A	254	MET	0	-0.005	0.011	6.202	2.481	2.481	0.000	0.000	0.000	0.000
8	A	255	ARG	1	0.979	0.994	9.317	19.790	19.790	0.000	0.000	0.000	0.000
9	A	256	TYR	0	0.013	0.018	8.125	1.479	1.479	0.000	0.000	0.000	0.000
10	A	257	ALA	0	0.032	0.013	10.146	1.507	1.507	0.000	0.000	0.000	0.000
11	A	258	GLN	0	-0.038	-0.037	12.222	0.969	0.969	0.000	0.000	0.000	0.000
12	A	259	THR	0	-0.037	-0.022	13.232	1.509	1.509	0.000	0.000	0.000	0.000
13	A	260	GLN	0	0.011	-0.002	14.563	0.728	0.728	0.000	0.000	0.000	0.000
14	A	261	LEU	0	-0.008	-0.008	16.121	1.085	1.085	0.000	0.000	0.000	0.000
15	A	262	ASP	-1	-0.830	-0.900	18.225	-14.364	-14.364	0.000	0.000	0.000	0.000
16	A	263	LYS	1	0.843	0.930	17.885	16.998	16.998	0.000	0.000	0.000	0.000
17	A	264	LEU	0	-0.028	0.019	19.549	0.553	0.553	0.000	0.000	0.000	0.000
18	A	265	LYS	1	0.910	0.919	23.080	12.581	12.581	0.000	0.000	0.000	0.000
19	A	266	LYS	1	0.878	0.936	26.648	10.616	10.616	0.000	0.000	0.000	0.000
20	A	267	THR	0	0.090	0.068	23.577	0.360	0.360	0.000	0.000	0.000	0.000
21	A	268	ASN	0	0.034	0.009	22.150	0.041	0.041	0.000	0.000	0.000	0.000
22	A	269	VAL	0	-0.040	-0.012	24.229	0.409	0.409	0.000	0.000	0.000	0.000
23	A	270	PHE	0	0.001	-0.009	22.834	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	271	ASN	0	-0.015	0.006	27.795	0.010	0.010	0.000	0.000	0.000	0.000
25	A	272	ALA	0	0.032	0.027	28.008	0.213	0.213	0.000	0.000	0.000	0.000
26	A	273	THR	0	0.015	0.006	23.864	-0.329	-0.329	0.000	0.000	0.000	0.000
27	A	274	PHE	0	0.024	0.003	21.562	0.170	0.170	0.000	0.000	0.000	0.000
28	A	275	HIS	0	0.011	0.008	17.419	-0.775	-0.775	0.000	0.000	0.000	0.000
29	A	276	ILE	0	0.004	0.016	14.376	0.268	0.268	0.000	0.000	0.000	0.000
30	A	277	TRP	0	-0.004	-0.003	12.814	-0.992	-0.992	0.000	0.000	0.000	0.000
31	A	278	HIS	0	0.034	0.001	11.854	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	279	SER	0	-0.006	0.006	14.843	0.834	0.834	0.000	0.000	0.000	0.000
33	A	280	GLY	0	0.053	0.028	15.511	0.330	0.330	0.000	0.000	0.000	0.000
34	A	281	GLN	0	0.039	-0.001	13.958	-1.624	-1.624	0.000	0.000	0.000	0.000
35	A	282	PHE	0	0.008	0.023	14.789	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	283	GLY	0	0.025	0.014	14.719	-0.699	-0.699	0.000	0.000	0.000	0.000
37	A	284	THR	0	-0.025	-0.028	15.367	0.701	0.701	0.000	0.000	0.000	0.000
38	A	285	ILE	0	0.033	0.011	17.644	-0.667	-0.667	0.000	0.000	0.000	0.000
39	A	286	ASN	0	-0.046	-0.044	20.165	0.247	0.247	0.000	0.000	0.000	0.000
40	A	287	ASN	0	-0.048	-0.027	21.830	0.172	0.172	0.000	0.000	0.000	0.000
41	A	288	PHE	0	0.006	0.031	22.990	0.302	0.302	0.000	0.000	0.000	0.000
42	A	289	ARG	1	0.830	0.862	20.340	11.056	11.056	0.000	0.000	0.000	0.000
43	A	290	LEU	0	-0.013	-0.005	18.064	0.517	0.517	0.000	0.000	0.000	0.000
44	A	291	GLY	0	0.005	-0.007	18.838	-0.871	-0.871	0.000	0.000	0.000	0.000
45	A	292	ARG	1	0.766	0.862	20.815	11.679	11.679	0.000	0.000	0.000	0.000
46	A	293	LEU	0	0.016	0.010	18.260	-0.582	-0.582	0.000	0.000	0.000	0.000
47	A	294	PRO	0	0.078	0.042	22.014	0.470	0.470	0.000	0.000	0.000	0.000
48	A	295	SER	0	-0.019	-0.005	22.244	0.319	0.319	0.000	0.000	0.000	0.000
49	A	296	VAL	0	-0.041	-0.024	22.444	0.186	0.186	0.000	0.000	0.000	0.000
50	A	297	PRO	0	0.045	0.027	24.667	-0.385	-0.385	0.000	0.000	0.000	0.000
51	A	298	VAL	0	-0.041	-0.018	23.127	0.390	0.390	0.000	0.000	0.000	0.000
52	A	299	GLU	-1	-0.853	-0.906	26.519	-9.275	-9.275	0.000	0.000	0.000	0.000
53	A	300	TRP	0	0.098	0.021	26.194	-0.321	-0.321	0.000	0.000	0.000	0.000
54	A	301	ASN	0	-0.038	-0.023	29.157	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	302	GLU	-1	-0.739	-0.826	24.621	-11.642	-11.642	0.000	0.000	0.000	0.000
56	A	303	ILE	0	0.001	0.004	23.802	-0.346	-0.346	0.000	0.000	0.000	0.000
57	A	304	ASN	0	-0.017	-0.019	25.226	-0.540	-0.540	0.000	0.000	0.000	0.000
58	A	305	ALA	0	0.018	0.008	27.502	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	306	ALA	0	0.016	0.013	21.894	-0.145	-0.145	0.000	0.000	0.000	0.000
60	A	307	TRP	0	0.051	0.017	21.180	-0.550	-0.550	0.000	0.000	0.000	0.000
61	A	308	GLY	0	-0.001	0.004	24.432	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	309	GLN	0	-0.017	-0.008	23.685	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	310	THR	0	-0.032	-0.029	19.690	-0.474	-0.474	0.000	0.000	0.000	0.000
64	A	311	VAL	0	0.005	0.001	22.297	-0.296	-0.296	0.000	0.000	0.000	0.000
65	A	312	LEU	0	-0.020	-0.002	25.162	0.068	0.068	0.000	0.000	0.000	0.000
66	A	313	LEU	0	0.018	0.012	18.872	0.072	0.072	0.000	0.000	0.000	0.000
67	A	314	LEU	0	-0.008	-0.003	20.447	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	315	HIS	0	0.020	0.002	23.005	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	316	ALA	0	-0.019	-0.008	25.395	0.268	0.268	0.000	0.000	0.000	0.000
70	A	317	LEU	0	-0.033	-0.014	19.480	0.122	0.122	0.000	0.000	0.000	0.000
71	A	318	ALA	0	0.028	0.013	23.576	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	319	ASN	0	-0.027	-0.013	25.162	0.395	0.395	0.000	0.000	0.000	0.000
73	A	320	LYS	1	0.812	0.913	24.769	12.567	12.567	0.000	0.000	0.000	0.000
74	A	321	MET	0	-0.050	-0.020	20.434	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	322	GLY	0	0.004	0.024	25.516	0.074	0.074	0.000	0.000	0.000	0.000
76	A	323	LEU	0	-0.039	-0.002	22.744	0.132	0.132	0.000	0.000	0.000	0.000
77	A	324	LYS	1	0.917	0.957	26.786	10.197	10.197	0.000	0.000	0.000	0.000
78	A	325	PHE	0	-0.003	-0.008	22.768	0.006	0.006	0.000	0.000	0.000	0.000
79	A	326	GLN	0	0.042	0.009	25.958	0.715	0.715	0.000	0.000	0.000	0.000
80	A	327	ARG	1	0.840	0.878	24.109	12.196	12.196	0.000	0.000	0.000	0.000
81	A	328	TYR	0	0.003	-0.011	26.316	0.446	0.446	0.000	0.000	0.000	0.000
82	A	329	ARG	1	0.826	0.908	29.661	8.852	8.852	0.000	0.000	0.000	0.000
83	A	330	LEU	0	0.036	0.011	25.345	0.079	0.079	0.000	0.000	0.000	0.000
84	A	331	VAL	0	-0.002	0.005	29.809	0.219	0.219	0.000	0.000	0.000	0.000
85	A	332	PRO	0	-0.022	-0.014	29.513	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	333	TYR	0	0.012	0.001	31.200	0.344	0.344	0.000	0.000	0.000	0.000
87	A	334	GLY	0	0.054	0.032	31.446	0.109	0.109	0.000	0.000	0.000	0.000
88	A	335	ASN	0	-0.009	-0.013	29.875	-0.199	-0.199	0.000	0.000	0.000	0.000
89	A	336	HIS	1	0.881	0.940	30.957	9.008	9.008	0.000	0.000	0.000	0.000
90	A	337	SER	0	0.054	0.034	28.710	0.212	0.212	0.000	0.000	0.000	0.000
91	A	338	TYR	0	-0.052	-0.032	30.228	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	339	LEU	0	0.009	0.014	26.387	-0.156	-0.156	0.000	0.000	0.000	0.000
93	A	340	GLU	-1	-0.782	-0.863	30.984	-8.476	-8.476	0.000	0.000	0.000	0.000
94	A	341	SER	0	0.036	0.009	32.327	-0.343	-0.343	0.000	0.000	0.000	0.000
95	A	342	LEU	0	-0.072	-0.042	31.872	0.302	0.302	0.000	0.000	0.000	0.000
96	A	343	THR	0	0.001	-0.004	34.344	0.101	0.101	0.000	0.000	0.000	0.000
97	A	344	ASP	-1	-0.857	-0.923	35.940	-8.325	-8.325	0.000	0.000	0.000	0.000
98	A	345	LYS	1	0.936	0.953	37.174	7.421	7.421	0.000	0.000	0.000	0.000
99	A	346	SER	0	0.019	0.017	39.589	0.120	0.120	0.000	0.000	0.000	0.000
100	A	347	LYS	1	0.823	0.931	32.508	9.659	9.659	0.000	0.000	0.000	0.000
101	A	348	GLU	-1	-0.859	-0.934	35.592	-8.455	-8.455	0.000	0.000	0.000	0.000
102	A	349	LEU	0	-0.055	-0.041	29.903	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	350	PRO	0	0.032	0.026	30.936	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	351	LEU	0	-0.015	-0.024	24.941	-0.283	-0.283	0.000	0.000	0.000	0.000
105	A	352	TYR	0	0.002	-0.005	27.941	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	353	CYS	0	-0.034	-0.002	29.618	0.156	0.156	0.000	0.000	0.000	0.000
107	A	354	SER	0	0.004	0.001	31.228	0.084	0.084	0.000	0.000	0.000	0.000
108	A	355	GLY	0	0.008	0.000	32.123	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	356	GLY	0	0.015	0.017	33.183	0.019	0.019	0.000	0.000	0.000	0.000
110	A	357	LEU	0	0.039	0.015	32.039	-0.291	-0.291	0.000	0.000	0.000	0.000
111	A	358	ARG	1	0.832	0.892	28.387	10.489	10.489	0.000	0.000	0.000	0.000
112	A	359	PHE	0	-0.005	-0.007	31.158	0.013	0.013	0.000	0.000	0.000	0.000
113	A	360	PHE	0	-0.010	-0.003	34.272	0.120	0.120	0.000	0.000	0.000	0.000
114	A	361	TRP	0	-0.001	0.013	32.469	0.167	0.167	0.000	0.000	0.000	0.000
115	A	362	ASP	-1	-0.772	-0.875	34.273	-9.011	-9.011	0.000	0.000	0.000	0.000
116	A	363	ASN	0	-0.019	-0.035	30.383	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	364	LYS	1	0.854	0.951	30.268	8.147	8.147	0.000	0.000	0.000	0.000
118	A	365	PHE	0	0.059	0.023	25.267	-0.298	-0.298	0.000	0.000	0.000	0.000
119	A	366	ASP	-1	-0.705	-0.832	25.863	-12.125	-12.125	0.000	0.000	0.000	0.000
120	A	367	HIS	0	-0.002	-0.021	25.852	-0.326	-0.326	0.000	0.000	0.000	0.000
121	A	368	ALA	0	0.011	0.022	27.236	-0.250	-0.250	0.000	0.000	0.000	0.000
122	A	369	MET	0	0.002	0.018	22.385	-0.538	-0.538	0.000	0.000	0.000	0.000
123	A	370	VAL	0	-0.036	-0.012	22.406	-0.672	-0.672	0.000	0.000	0.000	0.000
124	A	371	ALA	0	0.020	0.018	23.094	-0.384	-0.384	0.000	0.000	0.000	0.000
125	A	372	PHE	0	0.040	0.006	20.128	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	373	LEU	0	0.021	0.005	16.318	-0.403	-0.403	0.000	0.000	0.000	0.000
127	A	374	ASP	-1	-0.788	-0.850	19.424	-13.924	-13.924	0.000	0.000	0.000	0.000
128	A	375	CYS	0	-0.028	-0.014	21.362	0.003	0.003	0.000	0.000	0.000	0.000
129	A	376	VAL	0	-0.023	-0.016	16.368	-0.315	-0.315	0.000	0.000	0.000	0.000
130	A	377	GLN	0	0.015	-0.006	15.363	-1.738	-1.738	0.000	0.000	0.000	0.000
131	A	378	GLN	0	0.002	-0.003	17.845	0.148	0.148	0.000	0.000	0.000	0.000
132	A	379	PHE	0	0.003	0.000	16.270	0.003	0.003	0.000	0.000	0.000	0.000
133	A	380	LYS	1	0.855	0.922	12.463	21.778	21.778	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.948	-0.985	16.086	-16.964	-16.964	0.000	0.000	0.000	0.000
135	A	382	GLU	-1	-0.835	-0.893	18.026	-13.479	-13.479	0.000	0.000	0.000	0.000
136	A	383	VAL	0	-0.073	-0.043	14.953	0.178	0.178	0.000	0.000	0.000	0.000
137	A	384	GLU	-1	-0.784	-0.871	11.879	-25.547	-25.547	0.000	0.000	0.000	0.000
138	A	385	LYS	1	0.787	0.895	15.628	13.790	13.790	0.000	0.000	0.000	0.000
139	A	386	GLY	0	0.013	0.004	18.982	0.364	0.364	0.000	0.000	0.000	0.000
140	A	387	GLU	-1	-0.827	-0.905	17.696	-17.506	-17.506	0.000	0.000	0.000	0.000
141	A	388	THR	0	-0.036	0.000	15.331	-0.940	-0.940	0.000	0.000	0.000	0.000
142	A	389	ARG	1	0.832	0.878	11.283	19.528	19.528	0.000	0.000	0.000	0.000
143	A	390	PHE	0	-0.035	-0.010	10.385	-3.228	-3.228	0.000	0.000	0.000	0.000
144	A	391	CYS	0	-0.051	-0.031	7.791	0.336	0.336	0.000	0.000	0.000	0.000
145	A	392	LEU	0	-0.052	-0.019	8.350	-1.923	-1.923	0.000	0.000	0.000	0.000
146	A	393	PRO	0	-0.007	0.003	5.712	-1.391	-1.391	0.000	0.000	0.000	0.000
147	A	394	TYR	0	-0.051	-0.024	4.407	-4.319	-4.141	-0.001	-0.007	-0.170	0.000
148	A	395	ARG	1	0.962	0.983	8.143	36.471	36.471	0.000	0.000	0.000	0.000
149	A	396	MET	0	-0.001	0.007	10.255	0.821	0.821	0.000	0.000	0.000	0.000
150	A	397	ASP	-1	-0.784	-0.881	13.895	-16.898	-16.898	0.000	0.000	0.000	0.000
151	A	398	VAL	0	0.024	-0.003	16.651	0.581	0.581	0.000	0.000	0.000	0.000
152	A	399	GLU	-1	-0.885	-0.919	19.896	-13.462	-13.462	0.000	0.000	0.000	0.000
153	A	400	LYS	1	0.790	0.874	18.912	16.585	16.585	0.000	0.000	0.000	0.000
154	A	401	GLY	0	-0.054	-0.014	20.421	0.326	0.326	0.000	0.000	0.000	0.000
155	A	402	LYS	1	0.897	0.942	15.951	15.911	15.911	0.000	0.000	0.000	0.000
156	A	403	ILE	0	0.001	0.013	11.322	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	404	GLU	-1	-0.767	-0.849	8.218	-33.372	-33.372	0.000	0.000	0.000	0.000
158	A	405	ASP	-1	-0.744	-0.855	5.307	-40.196	-40.196	0.000	0.000	0.000	0.000
159	A	406	THR	0	0.000	-0.044	4.084	-1.367	-1.228	-0.001	-0.014	-0.124	0.000
160	A	407	GLY	0	-0.076	-0.040	2.493	-13.268	-11.783	0.841	-0.975	-1.352	-0.006
161	A	408	GLY	0	0.002	0.013	2.903	-10.143	-6.429	0.852	-1.967	-2.599	-0.023
162	A	409	SER	0	-0.068	-0.068	3.861	4.182	4.428	0.005	-0.027	-0.224	0.000
163	A	410	GLY	0	0.018	0.019	7.025	2.164	2.164	0.000	0.000	0.000	0.000
164	A	411	GLY	0	-0.005	0.012	8.804	2.513	2.513	0.000	0.000	0.000	0.000
165	A	412	SER	0	-0.006	-0.013	10.769	-1.586	-1.586	0.000	0.000	0.000	0.000
166	A	413	TYR	0	-0.030	-0.030	10.143	2.139	2.139	0.000	0.000	0.000	0.000
167	A	414	SER	0	-0.023	-0.009	14.854	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	415	ILE	0	0.050	0.016	18.266	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	416	LYS	1	0.946	0.981	19.379	13.679	13.679	0.000	0.000	0.000	0.000
170	A	417	THR	0	0.006	-0.035	22.178	-0.175	-0.175	0.000	0.000	0.000	0.000
171	A	418	GLN	0	0.005	0.003	24.477	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	419	PHE	0	-0.044	-0.027	25.046	-0.334	-0.334	0.000	0.000	0.000	0.000
173	A	420	ASN	0	-0.034	-0.006	19.112	-0.710	-0.710	0.000	0.000	0.000	0.000
174	A	421	SER	0	0.018	0.002	19.829	0.395	0.395	0.000	0.000	0.000	0.000
175	A	422	GLU	-1	-0.819	-0.898	20.560	-12.016	-12.016	0.000	0.000	0.000	0.000
176	A	423	GLU	-1	-0.828	-0.929	17.334	-14.103	-14.103	0.000	0.000	0.000	0.000
177	A	424	GLN	0	-0.022	0.005	15.651	-0.492	-0.492	0.000	0.000	0.000	0.000
178	A	425	TRP	0	-0.022	-0.005	15.898	-0.834	-0.834	0.000	0.000	0.000	0.000
179	A	426	THR	0	0.001	-0.009	16.254	-0.324	-0.324	0.000	0.000	0.000	0.000
180	A	427	LYS	1	0.845	0.949	8.145	26.703	26.703	0.000	0.000	0.000	0.000
181	A	428	ALA	0	0.013	0.003	12.493	-1.398	-1.398	0.000	0.000	0.000	0.000
182	A	429	LEU	0	0.035	0.013	14.115	-0.809	-0.809	0.000	0.000	0.000	0.000
183	A	430	LYS	1	0.799	0.909	10.802	21.043	21.043	0.000	0.000	0.000	0.000
184	A	431	PHE	0	-0.034	-0.004	6.792	-1.123	-1.123	0.000	0.000	0.000	0.000
185	A	432	MET	0	0.005	0.015	10.901	-0.566	-0.566	0.000	0.000	0.000	0.000
186	A	433	LEU	0	0.003	-0.006	14.041	0.002	0.002	0.000	0.000	0.000	0.000
187	A	434	THR	0	-0.034	-0.029	7.791	0.171	0.171	0.000	0.000	0.000	0.000
188	A	435	ASN	0	0.022	-0.016	10.332	-2.366	-2.366	0.000	0.000	0.000	0.000
189	A	436	LEU	0	0.040	0.020	12.196	0.651	0.651	0.000	0.000	0.000	0.000
190	A	437	LYS	1	0.778	0.892	12.451	19.052	19.052	0.000	0.000	0.000	0.000
191	A	438	TRP	0	-0.019	-0.026	6.446	0.461	0.461	0.000	0.000	0.000	0.000
192	A	439	GLY	0	0.039	0.016	12.709	0.472	0.472	0.000	0.000	0.000	0.000
193	A	440	LEU	0	0.005	0.008	15.742	0.910	0.910	0.000	0.000	0.000	0.000
194	A	441	ALA	0	-0.017	-0.007	14.422	0.906	0.906	0.000	0.000	0.000	0.000
195	A	442	TRP	0	0.038	0.038	14.246	0.406	0.406	0.000	0.000	0.000	0.000
196	A	443	VAL	0	0.037	0.001	16.561	0.816	0.816	0.000	0.000	0.000	0.000
197	A	444	SER	0	-0.081	-0.048	19.881	1.057	1.057	0.000	0.000	0.000	0.000
198	A	445	SER	0	-0.050	-0.043	18.074	0.500	0.500	0.000	0.000	0.000	0.000
199	A	446	GLN	0	-0.016	-0.003	17.178	0.933	0.933	0.000	0.000	0.000	0.000
200	A	447	PHE	0	-0.007	0.017	21.276	0.495	0.495	0.000	0.000	0.000	0.000

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