FMO DATABASE

FMODB ID: QVYZY

Calculation Name: 3BYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q53QZ3

Base Structure: X-ray

Registration Date: 2023-09-21

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2557444.423873
FMO2-HF: Nuclear repulsion	2472485.173878
FMO2-HF: Total energy	-84959.249995
FMO2-MP2: Total energy	-85206.127189

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:261:MET)

Summations of interaction energy for fragment #1(A:261:MET)

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.
-0.284	1.424	-0.021	-0.75	-0.937	0.003

Interaction energy analysis for fragmet #1(A:261:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.007

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	263	PRO	0	-0.003	0.008	3.837	-1.266	0.442	-0.021	-0.750	-0.937	0.003
4	A	264	SER	0	0.029	0.005	6.549	0.379	0.379	0.000	0.000	0.000	0.000
5	A	265	LEU	0	0.089	0.039	9.097	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	266	LYS	1	0.929	0.958	12.705	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	267	THR	0	-0.011	-0.004	8.053	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	268	LEU	0	-0.007	-0.010	10.100	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	269	GLN	0	-0.008	0.005	12.607	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	270	GLU	-1	-0.874	-0.920	13.751	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	271	LYS	1	0.858	0.920	8.065	0.940	0.940	0.000	0.000	0.000	0.000
12	A	272	GLY	0	0.070	0.048	14.052	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	273	LEU	0	-0.114	-0.052	11.015	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	274	ILE	0	-0.029	-0.012	13.962	0.023	0.023	0.000	0.000	0.000	0.000
15	A	275	LYS	1	0.874	0.926	16.977	0.132	0.132	0.000	0.000	0.000	0.000
16	A	276	ASP	-1	-0.857	-0.943	18.739	0.002	0.002	0.000	0.000	0.000	0.000
17	A	277	GLN	0	-0.056	-0.007	21.591	0.003	0.003	0.000	0.000	0.000	0.000
18	A	278	ILE	0	-0.015	-0.008	24.955	0.007	0.007	0.000	0.000	0.000	0.000
19	A	279	PHE	0	-0.015	-0.028	25.228	0.007	0.007	0.000	0.000	0.000	0.000
20	A	280	GLY	0	0.069	0.048	25.291	0.000	0.000	0.000	0.000	0.000	0.000
21	A	281	SER	0	-0.051	-0.018	26.872	0.002	0.002	0.000	0.000	0.000	0.000
22	A	282	HIS	0	-0.022	-0.043	28.831	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	283	LEU	0	0.077	0.036	32.414	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	284	HIS	1	0.857	0.896	35.088	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	285	LYS	1	0.958	0.997	27.662	0.004	0.004	0.000	0.000	0.000	0.000
26	A	286	VAL	0	-0.012	-0.002	30.711	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	287	CYS	0	-0.059	-0.022	33.043	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	288	GLU	-1	-0.890	-0.938	35.397	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	289	ARG	1	0.795	0.882	26.964	0.061	0.061	0.000	0.000	0.000	0.000
30	A	290	GLU	-1	-0.849	-0.895	34.120	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	291	ASN	0	-0.051	-0.013	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	292	SER	0	-0.047	-0.035	37.968	0.002	0.002	0.000	0.000	0.000	0.000
33	A	293	THR	0	-0.030	-0.048	40.562	0.001	0.001	0.000	0.000	0.000	0.000
34	A	294	VAL	0	0.022	-0.020	40.030	0.003	0.003	0.000	0.000	0.000	0.000
35	A	295	PRO	0	0.028	0.015	34.779	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	296	TRP	0	0.054	-0.014	35.222	0.003	0.003	0.000	0.000	0.000	0.000
37	A	297	PHE	0	0.035	0.023	31.438	0.001	0.001	0.000	0.000	0.000	0.000
38	A	298	VAL	0	0.029	0.008	34.415	0.003	0.003	0.000	0.000	0.000	0.000
39	A	299	LYS	1	0.874	0.960	37.105	0.023	0.023	0.000	0.000	0.000	0.000
40	A	300	GLN	0	0.026	0.013	34.234	0.000	0.000	0.000	0.000	0.000	0.000
41	A	301	CYS	0	-0.048	-0.014	34.803	0.001	0.001	0.000	0.000	0.000	0.000
42	A	302	ILE	0	-0.019	-0.012	37.397	0.002	0.002	0.000	0.000	0.000	0.000
43	A	303	GLU	-1	-0.932	-0.956	40.552	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	304	ALA	0	0.016	0.002	38.458	0.000	0.000	0.000	0.000	0.000	0.000
45	A	305	VAL	0	-0.021	-0.014	39.393	0.001	0.001	0.000	0.000	0.000	0.000
46	A	306	GLU	-1	-0.813	-0.902	41.861	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	307	LYS	1	0.816	0.912	41.587	0.025	0.025	0.000	0.000	0.000	0.000
48	A	308	ARG	1	0.795	0.880	36.458	0.015	0.015	0.000	0.000	0.000	0.000
49	A	309	GLY	0	0.031	0.003	42.885	0.001	0.001	0.000	0.000	0.000	0.000
50	A	310	LEU	0	-0.041	-0.011	43.669	0.002	0.002	0.000	0.000	0.000	0.000
51	A	311	ASP	-1	-0.829	-0.911	47.070	0.001	0.001	0.000	0.000	0.000	0.000
52	A	312	VAL	0	0.018	0.032	41.995	0.001	0.001	0.000	0.000	0.000	0.000
53	A	313	ASP	-1	-0.859	-0.936	45.354	0.013	0.013	0.000	0.000	0.000	0.000
54	A	314	GLY	0	-0.054	-0.042	43.751	0.002	0.002	0.000	0.000	0.000	0.000
55	A	315	ILE	0	0.013	0.031	40.855	0.003	0.003	0.000	0.000	0.000	0.000
56	A	316	TYR	0	0.025	-0.031	38.875	0.001	0.001	0.000	0.000	0.000	0.000
57	A	317	ARG	1	0.869	0.947	39.457	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	318	VAL	0	-0.009	-0.002	37.914	0.005	0.005	0.000	0.000	0.000	0.000
59	A	319	SER	0	-0.058	-0.025	33.474	0.000	0.000	0.000	0.000	0.000	0.000
60	A	320	GLY	0	0.099	0.051	33.180	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	321	ASN	0	0.022	0.008	27.588	0.008	0.008	0.000	0.000	0.000	0.000
62	A	322	LEU	0	0.065	0.033	25.726	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	323	ALA	0	0.017	0.003	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	324	THR	0	-0.010	-0.017	24.147	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	325	ILE	0	0.001	0.004	26.710	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	326	GLN	0	0.008	-0.004	22.170	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	327	LYS	1	0.901	0.963	22.056	0.009	0.009	0.000	0.000	0.000	0.000
68	A	328	LEU	0	0.010	0.014	23.578	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	329	ARG	1	0.808	0.877	20.969	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	330	PHE	0	-0.034	-0.014	17.300	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	331	ILE	0	0.045	0.018	22.418	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	332	VAL	0	0.000	0.004	24.531	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	333	ASN	0	0.004	-0.001	22.072	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	334	GLN	0	-0.028	-0.021	17.978	0.006	0.006	0.000	0.000	0.000	0.000
75	A	335	GLU	-1	-0.856	-0.904	22.679	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	336	GLU	-1	-0.916	-0.944	22.634	-0.135	-0.135	0.000	0.000	0.000	0.000
77	A	337	LYS	1	0.927	0.959	26.506	0.110	0.110	0.000	0.000	0.000	0.000
78	A	338	LEU	0	0.030	0.017	29.445	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	339	ASN	0	0.018	-0.013	31.267	0.006	0.006	0.000	0.000	0.000	0.000
80	A	340	LEU	0	0.003	-0.004	33.017	0.001	0.001	0.000	0.000	0.000	0.000
81	A	341	ASP	-1	-0.816	-0.886	35.230	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	342	ASP	-1	-0.894	-0.926	31.844	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	343	SER	0	0.042	0.010	33.309	0.003	0.003	0.000	0.000	0.000	0.000
84	A	344	GLN	0	-0.023	-0.009	26.079	0.009	0.009	0.000	0.000	0.000	0.000
85	A	345	TRP	0	-0.048	-0.033	26.543	0.010	0.010	0.000	0.000	0.000	0.000
86	A	346	GLU	-1	-0.856	-0.921	32.907	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	347	ASP	-1	-0.833	-0.906	34.051	0.017	0.017	0.000	0.000	0.000	0.000
88	A	348	ILE	0	0.043	0.007	35.169	0.001	0.001	0.000	0.000	0.000	0.000
89	A	349	HIS	0	0.027	-0.001	36.236	0.001	0.001	0.000	0.000	0.000	0.000
90	A	350	VAL	0	-0.048	-0.025	30.142	0.005	0.005	0.000	0.000	0.000	0.000
91	A	351	VAL	0	0.021	0.023	32.416	0.001	0.001	0.000	0.000	0.000	0.000
92	A	352	THR	0	0.004	0.005	34.670	0.003	0.003	0.000	0.000	0.000	0.000
93	A	353	GLY	0	-0.020	-0.026	32.909	0.002	0.002	0.000	0.000	0.000	0.000
94	A	354	ALA	0	0.025	0.014	30.370	0.004	0.004	0.000	0.000	0.000	0.000
95	A	355	LEU	0	0.010	0.008	31.421	0.000	0.000	0.000	0.000	0.000	0.000
96	A	356	LYS	1	0.841	0.907	34.137	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	357	MET	0	-0.020	-0.004	26.550	0.002	0.002	0.000	0.000	0.000	0.000
98	A	358	PHE	0	0.019	0.021	30.072	0.003	0.003	0.000	0.000	0.000	0.000
99	A	359	PHE	0	0.012	-0.011	31.290	0.001	0.001	0.000	0.000	0.000	0.000
100	A	360	ARG	1	0.870	0.917	31.343	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	361	GLU	-1	-0.787	-0.864	24.673	0.042	0.042	0.000	0.000	0.000	0.000
102	A	362	LEU	0	-0.020	0.018	28.890	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	363	PRO	0	0.008	0.015	29.421	0.005	0.005	0.000	0.000	0.000	0.000
104	A	364	GLU	-1	-0.903	-0.937	30.983	0.024	0.024	0.000	0.000	0.000	0.000
105	A	365	PRO	0	-0.020	0.001	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	366	LEU	0	-0.010	-0.003	36.811	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	367	PHE	0	0.014	0.002	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	368	PRO	0	-0.008	0.006	40.135	0.002	0.002	0.000	0.000	0.000	0.000
109	A	369	TYR	0	0.135	0.049	34.172	0.000	0.000	0.000	0.000	0.000	0.000
110	A	370	SER	0	-0.023	-0.009	41.261	0.000	0.000	0.000	0.000	0.000	0.000
111	A	371	PHE	0	-0.025	-0.025	43.995	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	372	PHE	0	0.029	0.023	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	373	GLU	-1	-0.875	-0.948	45.725	0.027	0.027	0.000	0.000	0.000	0.000
114	A	374	GLN	0	0.007	-0.002	48.687	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	375	PHE	0	0.026	-0.006	46.311	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	376	VAL	0	0.005	0.005	48.022	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	377	GLU	-1	-0.866	-0.935	50.721	0.017	0.017	0.000	0.000	0.000	0.000
118	A	378	ALA	0	-0.059	-0.020	52.932	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	379	ILE	0	0.005	-0.011	50.851	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	380	LYS	1	0.874	0.958	52.399	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	381	LYS	1	0.812	0.924	56.406	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	382	GLN	0	0.088	0.029	59.425	0.000	0.000	0.000	0.000	0.000	0.000
123	A	383	ASP	-1	-0.785	-0.868	62.723	0.011	0.011	0.000	0.000	0.000	0.000
124	A	384	ASN	0	0.049	0.004	58.375	0.001	0.001	0.000	0.000	0.000	0.000
125	A	385	ASN	0	-0.012	-0.013	59.890	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	386	THR	0	-0.006	-0.013	60.729	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	387	ARG	1	0.805	0.921	56.561	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	388	ILE	0	-0.018	-0.001	56.534	0.000	0.000	0.000	0.000	0.000	0.000
129	A	389	GLU	-1	-0.772	-0.874	56.659	0.005	0.005	0.000	0.000	0.000	0.000
130	A	390	ALA	0	-0.012	0.008	56.411	0.000	0.000	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.027	-0.002	51.244	0.000	0.000	0.000	0.000	0.000	0.000
132	A	392	LYS	1	0.844	0.914	52.352	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	393	SER	0	-0.025	-0.026	53.930	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	394	LEU	0	-0.070	-0.022	50.279	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	395	VAL	0	0.064	0.028	48.743	0.000	0.000	0.000	0.000	0.000	0.000
136	A	396	GLN	0	-0.029	-0.017	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	397	LYS	1	0.906	0.963	50.345	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	398	LEU	0	-0.042	0.009	44.446	0.000	0.000	0.000	0.000	0.000	0.000
139	A	399	PRO	0	0.014	0.005	42.175	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	400	PRO	0	0.063	0.015	44.307	0.001	0.001	0.000	0.000	0.000	0.000
141	A	401	PRO	0	0.045	0.023	39.755	0.000	0.000	0.000	0.000	0.000	0.000
142	A	402	ASN	0	-0.014	-0.002	39.711	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	403	ARG	1	0.924	0.959	42.351	0.000	0.000	0.000	0.000	0.000	0.000
144	A	404	ASP	-1	-0.828	-0.900	44.239	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	405	THR	0	0.003	-0.010	39.015	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	406	MET	0	-0.062	-0.019	42.376	0.001	0.001	0.000	0.000	0.000	0.000
147	A	407	LYS	1	0.925	0.970	44.504	0.003	0.003	0.000	0.000	0.000	0.000
148	A	408	VAL	0	0.018	0.018	42.939	0.000	0.000	0.000	0.000	0.000	0.000
149	A	409	LEU	0	0.003	0.006	40.208	0.000	0.000	0.000	0.000	0.000	0.000
150	A	410	PHE	0	0.021	-0.013	43.639	0.001	0.001	0.000	0.000	0.000	0.000
151	A	411	GLY	0	0.027	0.018	46.815	0.000	0.000	0.000	0.000	0.000	0.000
152	A	412	HIS	0	0.006	0.007	43.354	0.002	0.002	0.000	0.000	0.000	0.000
153	A	413	LEU	0	0.012	0.000	43.072	0.000	0.000	0.000	0.000	0.000	0.000
154	A	414	THR	0	-0.042	-0.031	46.912	0.001	0.001	0.000	0.000	0.000	0.000
155	A	415	LYS	1	0.815	0.891	48.141	0.005	0.005	0.000	0.000	0.000	0.000
156	A	416	ILE	0	-0.025	0.002	44.970	0.000	0.000	0.000	0.000	0.000	0.000
157	A	417	VAL	0	0.011	0.014	48.617	0.001	0.001	0.000	0.000	0.000	0.000
158	A	418	ALA	0	0.005	0.009	51.435	0.000	0.000	0.000	0.000	0.000	0.000
159	A	419	LYS	1	0.789	0.877	50.664	0.001	0.001	0.000	0.000	0.000	0.000
160	A	420	ALA	0	0.071	0.055	51.514	0.000	0.000	0.000	0.000	0.000	0.000
161	A	421	SER	0	-0.033	-0.019	52.573	0.001	0.001	0.000	0.000	0.000	0.000
162	A	422	LYS	1	0.858	0.933	51.140	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	423	ASN	0	0.020	-0.002	47.113	0.002	0.002	0.000	0.000	0.000	0.000
164	A	424	LEU	0	0.003	0.013	47.771	0.002	0.002	0.000	0.000	0.000	0.000
165	A	425	MET	0	-0.065	0.000	44.374	0.003	0.003	0.000	0.000	0.000	0.000
166	A	426	SER	0	0.040	0.016	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	427	THR	0	0.049	0.000	49.043	0.000	0.000	0.000	0.000	0.000	0.000
168	A	428	GLN	0	0.012	0.012	49.125	0.000	0.000	0.000	0.000	0.000	0.000
169	A	429	SER	0	-0.046	-0.039	46.261	0.002	0.002	0.000	0.000	0.000	0.000
170	A	430	LEU	0	0.016	0.008	44.159	0.002	0.002	0.000	0.000	0.000	0.000
171	A	431	GLY	0	0.044	0.022	44.186	0.001	0.001	0.000	0.000	0.000	0.000
172	A	432	ILE	0	-0.014	-0.013	42.794	0.002	0.002	0.000	0.000	0.000	0.000
173	A	433	VAL	0	-0.043	-0.001	39.142	0.003	0.003	0.000	0.000	0.000	0.000
174	A	434	PHE	0	0.010	-0.023	39.367	0.002	0.002	0.000	0.000	0.000	0.000
175	A	435	GLY	0	0.039	0.035	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	436	PRO	0	0.029	0.002	38.219	0.000	0.000	0.000	0.000	0.000	0.000
177	A	437	THR	0	-0.139	-0.064	35.815	0.003	0.003	0.000	0.000	0.000	0.000
178	A	438	LEU	0	-0.028	-0.005	36.830	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	439	LEU	0	-0.029	-0.012	39.498	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	440	ARG	1	0.817	0.928	32.270	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	441	ALA	0	0.073	0.029	38.139	0.002	0.002	0.000	0.000	0.000	0.000
182	A	442	GLU	-1	-0.883	-0.945	37.147	0.048	0.048	0.000	0.000	0.000	0.000
183	A	443	ASN	0	-0.006	-0.032	36.026	0.001	0.001	0.000	0.000	0.000	0.000
184	A	444	GLU	-1	-0.878	-0.908	38.799	0.044	0.044	0.000	0.000	0.000	0.000
185	A	445	THR	0	0.015	0.004	40.995	0.000	0.000	0.000	0.000	0.000	0.000
186	A	446	GLY	0	-0.004	-0.001	43.021	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	447	ASN	0	-0.001	-0.002	44.761	0.003	0.003	0.000	0.000	0.000	0.000
188	A	448	MET	0	0.087	0.048	38.757	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	449	ALA	0	0.045	0.013	44.026	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	450	ILE	0	-0.004	-0.007	46.456	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	451	HIS	1	0.831	0.917	42.967	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	452	MET	0	0.002	0.007	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	453	VAL	0	0.008	0.010	44.771	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	454	TYR	0	-0.004	-0.019	47.187	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	455	GLN	0	0.034	0.007	40.546	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	456	ASN	0	0.042	0.012	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	457	GLN	0	0.008	0.011	46.770	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	458	ILE	0	-0.019	0.001	47.351	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	459	ALA	0	-0.024	-0.012	45.194	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	460	GLU	-1	-0.807	-0.914	47.237	0.018	0.018	0.000	0.000	0.000	0.000
201	A	461	LEU	0	-0.032	0.015	50.268	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	462	MET	0	-0.044	-0.017	47.487	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	463	LEU	0	-0.029	-0.003	47.801	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	464	SER	0	-0.056	-0.058	50.572	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	465	GLU	-1	-0.790	-0.884	53.981	0.007	0.007	0.000	0.000	0.000	0.000
206	A	466	TYR	0	-0.017	0.006	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	467	SER	0	-0.002	-0.010	53.425	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	468	LYS	1	0.846	0.905	56.418	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	469	ILE	0	-0.040	-0.009	52.027	0.000	0.000	0.000	0.000	0.000	0.000
210	A	470	PHE	0	0.000	-0.015	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	471	GLY	0	-0.027	0.010	53.425	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:261:MET)