FMO DATABASE

FMODB ID: X6Z6Z

Calculation Name: 4DDP-A-Xray42

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: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2851116.139872
FMO2-HF: Nuclear repulsion	2762041.496047
FMO2-HF: Total energy	-89074.643824
FMO2-MP2: Total energy	-89331.68065

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:247:ACE)

Summations of interaction energy for fragment #1(A:247:ACE)

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.
1.045	2.228	0.011	-0.526	-0.669	-0.001

Interaction energy analysis for fragmet #1(A:247:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.020

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	249	SER	0	0.049	0.045	3.841	0.948	1.711	-0.011	-0.316	-0.436	0.000
4	A	250	VAL	0	0.092	0.032	6.733	-0.045	-0.045	0.000	0.000	0.000	0.000
5	A	251	GLU	-1	-0.834	-0.922	10.251	-0.304	-0.304	0.000	0.000	0.000	0.000
6	A	252	ASN	0	0.005	-0.006	7.384	0.292	0.292	0.000	0.000	0.000	0.000
7	A	253	GLN	0	0.027	0.027	8.248	0.208	0.208	0.000	0.000	0.000	0.000
8	A	254	MET	0	-0.011	0.008	11.306	0.107	0.107	0.000	0.000	0.000	0.000
9	A	255	ARG	1	0.983	0.996	13.401	0.320	0.320	0.000	0.000	0.000	0.000
10	A	256	TYR	0	0.006	0.002	12.473	0.040	0.040	0.000	0.000	0.000	0.000
11	A	257	ALA	0	0.030	0.011	14.592	0.053	0.053	0.000	0.000	0.000	0.000
12	A	258	GLN	0	-0.031	-0.020	17.294	0.030	0.030	0.000	0.000	0.000	0.000
13	A	259	THR	0	-0.023	-0.001	17.316	0.033	0.033	0.000	0.000	0.000	0.000
14	A	260	GLN	0	-0.012	-0.013	19.258	0.011	0.011	0.000	0.000	0.000	0.000
15	A	261	LEU	0	-0.034	-0.025	21.173	0.023	0.023	0.000	0.000	0.000	0.000
16	A	262	ASP	-1	-0.842	-0.918	22.812	-0.155	-0.155	0.000	0.000	0.000	0.000
17	A	263	LYS	1	0.858	0.947	21.763	0.201	0.201	0.000	0.000	0.000	0.000
18	A	264	LEU	0	-0.059	-0.013	24.970	0.013	0.013	0.000	0.000	0.000	0.000
19	A	265	LYS	1	0.899	0.923	28.083	0.109	0.109	0.000	0.000	0.000	0.000
20	A	266	LYS	1	0.917	0.964	29.442	0.113	0.113	0.000	0.000	0.000	0.000
21	A	267	THR	0	0.072	0.049	32.716	0.005	0.005	0.000	0.000	0.000	0.000
22	A	268	ASN	0	-0.020	-0.011	29.107	0.001	0.001	0.000	0.000	0.000	0.000
23	A	269	VAL	0	0.009	-0.005	31.029	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	270	PHE	0	0.003	-0.012	28.404	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	271	ASN	0	0.002	0.015	33.237	0.000	0.000	0.000	0.000	0.000	0.000
26	A	272	ALA	0	0.028	0.026	33.302	0.002	0.002	0.000	0.000	0.000	0.000
27	A	273	THR	0	0.021	0.006	28.897	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	274	PHE	0	0.023	0.001	26.717	0.004	0.004	0.000	0.000	0.000	0.000
29	A	275	HIS	0	0.005	0.003	22.355	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	276	ILE	0	-0.004	0.015	19.332	0.008	0.008	0.000	0.000	0.000	0.000
31	A	277	TRP	0	-0.015	-0.022	17.192	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	278	HIS	0	0.033	0.016	15.801	0.018	0.018	0.000	0.000	0.000	0.000
33	A	279	SER	0	0.035	0.058	18.243	0.014	0.014	0.000	0.000	0.000	0.000
34	A	280	GLY	0	0.042	0.033	17.212	0.015	0.015	0.000	0.000	0.000	0.000
35	A	281	GLN	0	0.070	0.017	15.792	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	282	PHE	0	0.004	0.028	16.929	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	283	GLY	0	0.020	0.011	18.366	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	284	THR	0	-0.032	-0.020	19.187	0.020	0.020	0.000	0.000	0.000	0.000
39	A	285	ILE	0	0.030	-0.003	22.184	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	286	ASN	0	-0.038	-0.027	24.842	0.003	0.003	0.000	0.000	0.000	0.000
41	A	287	ASN	0	-0.024	-0.020	26.104	0.005	0.005	0.000	0.000	0.000	0.000
42	A	288	PHE	0	0.001	0.036	27.093	0.006	0.006	0.000	0.000	0.000	0.000
43	A	289	ARG	1	0.794	0.842	23.446	0.041	0.041	0.000	0.000	0.000	0.000
44	A	290	LEU	0	0.009	0.008	22.410	0.008	0.008	0.000	0.000	0.000	0.000
45	A	291	GLY	0	0.019	0.004	22.330	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	292	ARG	1	0.802	0.884	23.584	0.019	0.019	0.000	0.000	0.000	0.000
47	A	293	LEU	0	0.035	0.019	19.997	0.001	0.001	0.000	0.000	0.000	0.000
48	A	294	PRO	0	0.071	0.060	23.041	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	295	SER	0	-0.004	0.003	23.949	0.000	0.000	0.000	0.000	0.000	0.000
50	A	296	VAL	0	-0.078	-0.036	23.911	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	297	PRO	0	0.054	0.045	26.443	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	298	VAL	0	-0.037	-0.015	25.759	0.000	0.000	0.000	0.000	0.000	0.000
53	A	299	GLU	-1	-0.792	-0.866	28.900	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	300	TRP	0	0.088	0.013	29.288	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	301	ASN	0	-0.013	0.009	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	302	GLU	-1	-0.740	-0.824	27.911	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	303	ILE	0	-0.007	0.002	27.281	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	304	ASN	0	-0.018	-0.018	29.160	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	305	ALA	0	0.002	0.011	31.660	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	306	ALA	0	0.058	0.028	26.203	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	307	TRP	0	0.036	0.017	25.217	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	308	GLY	0	0.027	0.021	28.846	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	309	GLN	0	-0.017	-0.009	28.695	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	310	THR	0	-0.036	-0.030	24.651	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	311	VAL	0	0.009	0.004	27.245	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	312	LEU	0	-0.037	0.001	30.085	0.000	0.000	0.000	0.000	0.000	0.000
67	A	313	LEU	0	0.023	0.022	24.292	0.000	0.000	0.000	0.000	0.000	0.000
68	A	314	LEU	0	-0.002	-0.003	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	315	HIS	0	0.029	0.020	28.235	0.000	0.000	0.000	0.000	0.000	0.000
70	A	316	ALA	0	0.019	0.005	30.859	0.003	0.003	0.000	0.000	0.000	0.000
71	A	317	LEU	0	-0.051	-0.021	25.129	0.000	0.000	0.000	0.000	0.000	0.000
72	A	318	ALA	0	0.033	0.016	29.381	0.000	0.000	0.000	0.000	0.000	0.000
73	A	319	ASN	0	-0.032	-0.019	31.192	0.004	0.004	0.000	0.000	0.000	0.000
74	A	320	LYS	1	0.846	0.943	30.433	0.099	0.099	0.000	0.000	0.000	0.000
75	A	321	MET	0	-0.060	-0.030	27.471	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	322	GLY	0	0.014	0.029	32.243	0.002	0.002	0.000	0.000	0.000	0.000
77	A	323	LEU	0	-0.024	0.010	29.160	0.003	0.003	0.000	0.000	0.000	0.000
78	A	324	LYS	1	0.953	0.992	33.277	0.042	0.042	0.000	0.000	0.000	0.000
79	A	325	PHE	0	0.005	0.003	28.578	0.001	0.001	0.000	0.000	0.000	0.000
80	A	326	GLN	0	-0.001	-0.009	32.364	0.009	0.009	0.000	0.000	0.000	0.000
81	A	327	ARG	1	0.842	0.887	29.665	0.044	0.044	0.000	0.000	0.000	0.000
82	A	328	TYR	0	-0.003	-0.002	31.410	0.004	0.004	0.000	0.000	0.000	0.000
83	A	329	ARG	1	0.851	0.949	34.928	0.032	0.032	0.000	0.000	0.000	0.000
84	A	330	LEU	0	0.020	0.004	30.348	0.002	0.002	0.000	0.000	0.000	0.000
85	A	331	VAL	0	-0.009	0.007	34.529	0.001	0.001	0.000	0.000	0.000	0.000
86	A	332	PRO	0	-0.016	-0.009	34.702	0.000	0.000	0.000	0.000	0.000	0.000
87	A	333	TYR	0	0.008	0.003	36.145	0.003	0.003	0.000	0.000	0.000	0.000
88	A	334	GLY	0	0.070	0.045	36.299	0.002	0.002	0.000	0.000	0.000	0.000
89	A	335	ASN	0	-0.022	-0.002	34.356	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	336	HIS	1	0.888	0.955	35.276	0.035	0.035	0.000	0.000	0.000	0.000
91	A	337	SER	0	0.088	0.045	33.260	0.001	0.001	0.000	0.000	0.000	0.000
92	A	338	TYR	0	-0.025	-0.007	34.473	0.001	0.001	0.000	0.000	0.000	0.000
93	A	339	LEU	0	0.009	0.012	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	340	GLU	-1	-0.798	-0.876	35.268	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	341	SER	0	-0.001	-0.032	37.017	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	342	LEU	0	-0.081	-0.035	37.479	0.001	0.001	0.000	0.000	0.000	0.000
97	A	343	THR	0	-0.028	-0.018	38.880	0.002	0.002	0.000	0.000	0.000	0.000
98	A	344	ASP	-1	-0.824	-0.902	40.327	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	345	LYS	1	0.959	0.959	41.524	0.022	0.022	0.000	0.000	0.000	0.000
100	A	346	SER	0	0.010	0.015	43.782	0.000	0.000	0.000	0.000	0.000	0.000
101	A	347	LYS	1	0.795	0.926	36.087	0.022	0.022	0.000	0.000	0.000	0.000
102	A	348	GLU	-1	-0.824	-0.893	39.287	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	349	LEU	0	-0.057	-0.043	33.632	0.001	0.001	0.000	0.000	0.000	0.000
104	A	350	PRO	0	0.044	0.038	34.894	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	351	LEU	0	-0.010	-0.023	28.965	0.000	0.000	0.000	0.000	0.000	0.000
106	A	352	TYR	0	0.000	0.012	32.015	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	353	CYS	0	-0.025	0.011	32.845	0.003	0.003	0.000	0.000	0.000	0.000
108	A	354	SER	0	-0.013	-0.004	34.612	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	355	GLY	0	0.039	0.004	34.958	0.000	0.000	0.000	0.000	0.000	0.000
110	A	356	GLY	0	0.020	0.020	36.008	0.001	0.001	0.000	0.000	0.000	0.000
111	A	357	LEU	0	0.025	0.010	34.377	0.000	0.000	0.000	0.000	0.000	0.000
112	A	358	ARG	1	0.877	0.933	30.855	0.008	0.008	0.000	0.000	0.000	0.000
113	A	359	PHE	0	-0.010	-0.021	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	360	PHE	0	-0.016	-0.004	36.491	0.000	0.000	0.000	0.000	0.000	0.000
115	A	361	TRP	0	-0.017	0.014	35.281	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	362	ASP	-1	-0.794	-0.897	36.955	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	363	ASN	0	0.015	-0.002	33.372	0.000	0.000	0.000	0.000	0.000	0.000
118	A	364	LYS	1	0.885	0.974	33.441	0.013	0.013	0.000	0.000	0.000	0.000
119	A	365	PHE	0	0.055	0.024	28.885	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	366	ASP	-1	-0.659	-0.813	29.102	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	367	HIS	0	0.013	-0.010	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	368	ALA	0	0.023	0.026	30.879	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	369	MET	0	-0.019	0.011	26.001	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	370	VAL	0	-0.032	-0.007	25.910	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	371	ALA	0	0.018	0.018	27.149	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	372	PHE	0	0.027	-0.005	24.706	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	373	LEU	0	0.023	0.008	20.491	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	374	ASP	-1	-0.754	-0.823	24.266	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	375	CYS	0	-0.017	-0.004	26.723	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	376	VAL	0	-0.026	-0.015	21.325	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	377	GLN	0	0.088	0.044	21.010	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	378	GLN	0	0.014	0.024	23.481	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	379	PHE	0	0.023	0.008	22.422	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	380	LYS	1	0.859	0.939	18.848	0.126	0.126	0.000	0.000	0.000	0.000
135	A	381	GLU	-1	-0.876	-0.944	22.540	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	382	GLU	-1	-0.907	-0.949	24.705	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	383	VAL	0	-0.070	-0.037	21.903	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	384	GLU	-1	-0.794	-0.896	18.712	-0.184	-0.184	0.000	0.000	0.000	0.000
139	A	385	LYS	1	0.883	0.969	23.017	0.077	0.077	0.000	0.000	0.000	0.000
140	A	386	GLY	0	0.047	0.034	26.417	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	387	GLU	-1	-0.897	-0.967	25.321	-0.090	-0.090	0.000	0.000	0.000	0.000
142	A	388	THR	0	-0.053	-0.007	22.682	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	389	ARG	1	0.892	0.931	18.723	0.131	0.131	0.000	0.000	0.000	0.000
144	A	390	PHE	0	-0.030	-0.012	17.785	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	391	CYS	0	-0.018	-0.009	15.186	0.026	0.026	0.000	0.000	0.000	0.000
146	A	392	LEU	0	-0.085	-0.028	15.548	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	393	PRO	0	-0.004	0.009	11.243	0.011	0.011	0.000	0.000	0.000	0.000
148	A	394	TYR	0	-0.055	-0.036	8.955	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	395	ARG	1	0.951	0.994	13.119	0.130	0.130	0.000	0.000	0.000	0.000
150	A	396	MET	0	-0.026	-0.014	15.399	0.010	0.010	0.000	0.000	0.000	0.000
151	A	397	ASP	-1	-0.770	-0.867	18.525	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	398	VAL	0	0.036	0.002	20.846	0.005	0.005	0.000	0.000	0.000	0.000
153	A	399	GLU	-1	-0.827	-0.818	24.244	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	400	LYS	1	0.826	0.891	21.590	0.009	0.009	0.000	0.000	0.000	0.000
155	A	401	GLY	0	-0.009	0.013	23.700	0.005	0.005	0.000	0.000	0.000	0.000
156	A	402	LYS	1	0.852	0.922	18.547	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	403	ILE	0	-0.008	0.015	14.946	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	404	GLU	-1	-0.796	-0.897	11.449	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	405	ASP	-1	-0.744	-0.861	7.960	-0.306	-0.306	0.000	0.000	0.000	0.000
160	A	406	THR	0	-0.003	-0.027	8.211	0.059	0.059	0.000	0.000	0.000	0.000
161	A	407	GLY	0	-0.051	-0.025	5.660	-0.190	-0.190	0.000	0.000	0.000	0.000
162	A	408	GLY	0	-0.028	-0.003	3.453	-1.082	-0.762	0.023	-0.208	-0.136	-0.001
163	A	409	SER	0	-0.040	-0.017	4.954	0.314	0.414	-0.001	-0.002	-0.097	0.000
164	A	410	GLY	0	0.027	0.025	7.596	0.061	0.061	0.000	0.000	0.000	0.000
165	A	411	GLY	0	0.002	0.016	9.401	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	412	SER	0	-0.002	-0.006	12.470	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	413	TYR	0	-0.041	-0.048	11.172	0.023	0.023	0.000	0.000	0.000	0.000
168	A	414	SER	0	-0.019	-0.021	17.173	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	415	ILE	0	0.037	0.013	20.877	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	416	LYS	1	0.924	0.972	22.543	0.011	0.011	0.000	0.000	0.000	0.000
171	A	417	THR	0	-0.002	-0.025	24.827	0.005	0.005	0.000	0.000	0.000	0.000
172	A	418	GLN	0	-0.005	0.001	27.126	0.003	0.003	0.000	0.000	0.000	0.000
173	A	419	PHE	0	-0.038	-0.026	27.243	0.000	0.000	0.000	0.000	0.000	0.000
174	A	420	ASN	0	-0.015	0.004	21.532	0.013	0.013	0.000	0.000	0.000	0.000
175	A	421	SER	0	0.017	0.012	21.218	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	422	GLU	-1	-0.802	-0.881	22.614	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	423	GLU	-1	-0.841	-0.933	18.588	0.016	0.016	0.000	0.000	0.000	0.000
178	A	424	GLN	0	-0.001	0.002	17.263	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	425	TRP	0	0.002	0.011	18.416	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	426	THR	0	-0.014	-0.014	18.664	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	427	LYS	1	0.935	0.990	10.921	0.001	0.001	0.000	0.000	0.000	0.000
182	A	428	ALA	0	0.007	0.001	15.787	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	429	LEU	0	0.028	0.008	17.462	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	430	LYS	1	0.807	0.919	13.713	0.181	0.181	0.000	0.000	0.000	0.000
185	A	431	PHE	0	-0.017	-0.002	10.536	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	432	MET	0	0.001	0.015	14.988	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	433	LEU	0	0.009	-0.007	18.444	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	434	THR	0	-0.031	-0.025	13.099	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	435	ASN	0	0.033	0.001	15.583	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	436	LEU	0	0.032	0.014	17.399	0.007	0.007	0.000	0.000	0.000	0.000
191	A	437	LYS	1	0.769	0.888	17.583	0.227	0.227	0.000	0.000	0.000	0.000
192	A	438	TRP	0	-0.018	-0.025	12.425	0.011	0.011	0.000	0.000	0.000	0.000
193	A	439	GLY	0	0.034	0.014	18.579	0.010	0.010	0.000	0.000	0.000	0.000
194	A	440	LEU	0	0.003	0.009	21.745	0.013	0.013	0.000	0.000	0.000	0.000
195	A	441	ALA	0	-0.008	0.007	20.288	0.012	0.012	0.000	0.000	0.000	0.000
196	A	442	TRP	0	0.043	0.040	21.346	0.004	0.004	0.000	0.000	0.000	0.000
197	A	443	VAL	0	0.040	0.007	23.130	0.012	0.012	0.000	0.000	0.000	0.000
198	A	444	SER	0	-0.103	-0.074	25.868	0.015	0.015	0.000	0.000	0.000	0.000
199	A	445	SER	0	-0.048	-0.039	24.125	0.004	0.004	0.000	0.000	0.000	0.000
200	A	446	GLN	0	-0.013	0.000	24.291	0.012	0.012	0.000	0.000	0.000	0.000
201	A	447	PHE	0	0.000	0.013	28.422	0.008	0.008	0.000	0.000	0.000	0.000
202	A	448	NME	0	-0.013	0.006	31.365	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	501	HOH	0	-0.021	-0.021	32.686	0.000	0.000	0.000	0.000	0.000	0.000
204	A	502	HOH	0	-0.004	-0.010	19.319	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	503	HOH	0	0.034	0.024	19.809	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	504	HOH	0	-0.035	-0.036	18.158	0.004	0.004	0.000	0.000	0.000	0.000
207	A	505	HOH	0	0.020	0.000	22.505	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	506	HOH	0	-0.053	-0.048	15.310	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	507	HOH	0	0.053	0.030	22.887	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	508	HOH	0	-0.037	-0.022	30.993	0.002	0.002	0.000	0.000	0.000	0.000
211	A	510	HOH	0	-0.033	-0.035	23.537	0.004	0.004	0.000	0.000	0.000	0.000
212	A	511	HOH	0	-0.045	-0.032	29.218	0.000	0.000	0.000	0.000	0.000	0.000
213	A	512	HOH	0	-0.027	-0.009	16.523	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	513	HOH	0	0.037	0.022	28.869	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	514	HOH	0	-0.030	-0.029	36.420	0.000	0.000	0.000	0.000	0.000	0.000
216	A	515	HOH	0	-0.049	-0.041	32.735	0.001	0.001	0.000	0.000	0.000	0.000
217	A	516	HOH	0	-0.037	-0.033	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	517	HOH	0	-0.030	-0.021	31.523	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	518	HOH	0	0.025	0.018	35.073	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	519	HOH	0	0.049	0.019	38.074	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	520	HOH	0	-0.018	-0.021	19.284	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	521	HOH	0	-0.006	-0.008	32.407	0.000	0.000	0.000	0.000	0.000	0.000
223	A	522	HOH	0	-0.005	-0.005	30.430	0.002	0.002	0.000	0.000	0.000	0.000
224	A	523	HOH	0	-0.032	-0.021	39.942	0.000	0.000	0.000	0.000	0.000	0.000
225	A	524	HOH	0	0.068	0.042	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	526	HOH	0	-0.037	-0.023	19.358	0.000	0.000	0.000	0.000	0.000	0.000
227	A	528	HOH	0	-0.016	-0.018	27.668	0.001	0.001	0.000	0.000	0.000	0.000
228	A	529	HOH	0	0.010	0.013	24.948	0.000	0.000	0.000	0.000	0.000	0.000
229	A	530	HOH	0	-0.008	-0.017	33.138	0.001	0.001	0.000	0.000	0.000	0.000
230	A	531	HOH	0	-0.024	-0.027	39.513	0.000	0.000	0.000	0.000	0.000	0.000
231	A	533	HOH	0	-0.043	-0.036	14.232	0.016	0.016	0.000	0.000	0.000	0.000
232	A	534	HOH	0	-0.023	-0.039	27.114	0.002	0.002	0.000	0.000	0.000	0.000
233	A	535	HOH	0	-0.009	-0.004	39.205	0.001	0.001	0.000	0.000	0.000	0.000
234	A	536	HOH	0	-0.032	-0.022	35.263	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	537	HOH	0	0.021	0.051	42.259	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	538	HOH	0	-0.020	-0.029	32.973	0.000	0.000	0.000	0.000	0.000	0.000
237	A	539	HOH	0	-0.025	-0.015	23.451	0.006	0.006	0.000	0.000	0.000	0.000
238	A	540	HOH	0	-0.002	0.009	28.337	0.003	0.003	0.000	0.000	0.000	0.000
239	A	541	HOH	0	0.002	-0.030	37.476	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	542	HOH	0	0.003	-0.010	35.925	0.000	0.000	0.000	0.000	0.000	0.000
241	A	543	HOH	0	0.036	0.024	29.052	0.001	0.001	0.000	0.000	0.000	0.000
242	A	544	HOH	0	-0.022	-0.003	6.652	0.044	0.044	0.000	0.000	0.000	0.000
243	A	545	HOH	0	-0.014	-0.021	40.311	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	546	HOH	0	-0.085	-0.096	23.751	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	547	HOH	0	0.003	-0.032	34.393	0.001	0.001	0.000	0.000	0.000	0.000
246	A	549	HOH	0	0.039	0.025	38.180	0.000	0.000	0.000	0.000	0.000	0.000
247	A	550	HOH	0	-0.038	-0.027	44.326	0.000	0.000	0.000	0.000	0.000	0.000
248	A	552	HOH	0	-0.023	-0.019	7.699	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	553	HOH	0	0.017	0.002	36.805	0.000	0.000	0.000	0.000	0.000	0.000
250	A	554	HOH	0	-0.043	-0.020	25.033	0.001	0.001	0.000	0.000	0.000	0.000
251	A	555	HOH	0	-0.029	-0.023	35.621	0.001	0.001	0.000	0.000	0.000	0.000
252	A	556	HOH	0	-0.024	-0.024	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	557	HOH	0	-0.016	-0.009	35.387	0.000	0.000	0.000	0.000	0.000	0.000
254	A	558	HOH	0	-0.060	-0.061	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	559	HOH	0	0.019	0.022	24.452	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	561	HOH	0	-0.043	-0.025	6.099	0.062	0.062	0.000	0.000	0.000	0.000
257	A	562	HOH	0	-0.053	-0.038	35.250	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	563	HOH	0	-0.039	-0.032	42.531	0.000	0.000	0.000	0.000	0.000	0.000
259	A	564	HOH	0	0.048	0.047	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	565	HOH	0	-0.016	-0.045	39.417	0.000	0.000	0.000	0.000	0.000	0.000
261	A	566	HOH	0	-0.030	-0.025	38.066	0.000	0.000	0.000	0.000	0.000	0.000
262	A	567	HOH	0	0.004	0.003	35.521	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	568	HOH	0	0.005	0.024	38.715	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	569	HOH	0	0.016	0.013	8.127	0.010	0.010	0.000	0.000	0.000	0.000
265	A	570	HOH	0	0.051	0.022	40.310	0.000	0.000	0.000	0.000	0.000	0.000
266	A	571	HOH	0	-0.001	0.009	17.685	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	572	HOH	0	0.036	0.052	33.886	0.000	0.000	0.000	0.000	0.000	0.000
268	A	573	HOH	0	-0.008	-0.013	38.258	0.001	0.001	0.000	0.000	0.000	0.000
269	A	575	HOH	0	-0.013	-0.018	36.863	0.000	0.000	0.000	0.000	0.000	0.000
270	A	576	HOH	0	0.061	0.058	37.569	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	578	HOH	0	-0.006	-0.012	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	580	HOH	0	-0.027	-0.012	41.707	0.000	0.000	0.000	0.000	0.000	0.000
273	A	582	HOH	0	-0.021	-0.024	30.946	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	583	HOH	0	-0.022	-0.016	33.184	0.001	0.001	0.000	0.000	0.000	0.000
275	A	584	HOH	0	0.023	0.011	33.677	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	588	HOH	0	0.027	0.020	19.153	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	589	HOH	0	-0.038	-0.072	25.779	0.000	0.000	0.000	0.000	0.000	0.000
278	A	591	HOH	0	0.014	-0.001	34.492	0.000	0.000	0.000	0.000	0.000	0.000
279	A	592	HOH	0	-0.026	-0.025	21.259	0.004	0.004	0.000	0.000	0.000	0.000
280	A	593	HOH	0	-0.048	-0.040	29.844	0.002	0.002	0.000	0.000	0.000	0.000
281	A	594	HOH	0	-0.002	0.001	31.468	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	596	HOH	0	0.070	0.058	22.932	0.004	0.004	0.000	0.000	0.000	0.000
283	A	597	HOH	0	0.001	-0.012	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	598	HOH	0	-0.017	-0.019	34.193	0.001	0.001	0.000	0.000	0.000	0.000
285	A	600	HOH	0	-0.021	0.007	41.045	0.001	0.001	0.000	0.000	0.000	0.000
286	A	601	HOH	0	-0.003	-0.014	35.453	0.001	0.001	0.000	0.000	0.000	0.000
287	A	602	HOH	0	0.050	0.028	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	603	HOH	0	0.037	0.022	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	604	HOH	0	-0.003	-0.007	10.463	0.038	0.038	0.000	0.000	0.000	0.000
290	A	605	HOH	0	-0.035	-0.035	21.336	0.004	0.004	0.000	0.000	0.000	0.000
291	A	606	HOH	0	-0.028	-0.017	10.410	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	607	HOH	0	-0.002	-0.001	14.548	0.001	0.001	0.000	0.000	0.000	0.000
293	A	608	HOH	0	-0.037	-0.025	44.714	0.000	0.000	0.000	0.000	0.000	0.000
294	A	609	HOH	0	-0.079	-0.057	28.333	0.002	0.002	0.000	0.000	0.000	0.000
295	A	610	HOH	0	0.026	0.011	24.161	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	611	HOH	0	-0.054	-0.068	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	612	HOH	0	0.029	0.009	16.520	0.015	0.015	0.000	0.000	0.000	0.000
298	A	613	HOH	0	-0.042	-0.035	29.890	0.000	0.000	0.000	0.000	0.000	0.000
299	A	614	HOH	0	-0.033	-0.049	41.413	0.000	0.000	0.000	0.000	0.000	0.000
300	A	615	HOH	0	-0.002	-0.010	34.778	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:247:ACE)