FMO DATABASE

FMODB ID: M992Z

Calculation Name: 5EYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P6H9

Base Structure: X-ray

Registration Date: 2023-09-27

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5071779.028008
FMO2-HF: Nuclear repulsion	4928589.596877
FMO2-HF: Total energy	-143189.431131
FMO2-MP2: Total energy	-143604.289155

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:154:ALA)

Summations of interaction energy for fragment #1(A:154:ALA)

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.
-2.354	0.736	0.908	-1.931	-2.065	0.002

Interaction energy analysis for fragmet #1(A:154:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.024

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	156	TRP	0	-0.010	-0.010	3.807	0.761	2.603	-0.029	-1.066	-0.747	0.003
4	A	157	THR	0	0.005	-0.008	5.536	-0.596	-0.596	0.000	0.000	0.000	0.000
5	A	158	ALA	0	0.025	-0.014	8.322	-0.222	-0.222	0.000	0.000	0.000	0.000
6	A	159	GLU	-1	-0.847	-0.909	9.134	0.632	0.632	0.000	0.000	0.000	0.000
7	A	160	HIS	0	0.074	0.039	4.276	-0.846	-0.689	0.000	-0.037	-0.119	0.000
8	A	161	TRP	0	-0.060	-0.026	9.295	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	162	ASP	-1	-0.779	-0.867	12.565	0.372	0.372	0.000	0.000	0.000	0.000
10	A	163	TYR	0	-0.060	-0.054	11.458	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	164	LEU	0	-0.035	-0.023	12.739	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	165	GLU	-1	-0.811	-0.910	14.419	0.129	0.129	0.000	0.000	0.000	0.000
13	A	166	ARG	1	0.978	1.003	16.991	-0.270	-0.270	0.000	0.000	0.000	0.000
14	A	167	ARG	1	0.846	0.917	15.845	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	168	MET	0	-0.001	-0.006	17.024	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	169	GLN	0	-0.005	-0.008	20.152	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	170	ASN	0	-0.040	-0.032	20.974	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	171	PHE	0	0.007	0.022	21.654	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	172	CYS	0	-0.005	-0.005	23.587	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	173	GLN	0	0.040	0.022	26.323	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	174	THR	0	-0.077	-0.037	25.695	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	175	TYR	0	-0.058	-0.042	25.103	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	176	SER	0	-0.012	0.008	29.716	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	177	LEU	0	-0.048	-0.010	27.270	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	178	ASP	-1	-0.733	-0.850	29.259	0.071	0.071	0.000	0.000	0.000	0.000
26	A	179	HIS	0	0.005	-0.019	22.953	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	180	THR	0	-0.036	-0.054	26.503	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	181	GLN	0	0.063	0.035	29.192	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	182	VAL	0	-0.012	0.001	22.720	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	183	ALA	0	0.002	-0.011	24.747	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	184	ASP	-1	-0.916	-0.933	25.769	0.015	0.015	0.000	0.000	0.000	0.000
32	A	185	SER	0	0.010	-0.001	25.796	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	186	LEU	0	-0.120	-0.054	20.589	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	187	HIS	0	-0.004	-0.013	24.006	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	188	GLU	-1	-0.759	-0.831	26.737	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	189	LYS	1	0.908	0.951	24.989	0.048	0.048	0.000	0.000	0.000	0.000
37	A	190	ARG	1	0.835	0.906	24.060	0.036	0.036	0.000	0.000	0.000	0.000
38	A	191	LEU	0	0.016	0.010	20.607	0.004	0.004	0.000	0.000	0.000	0.000
39	A	192	HIS	0	0.023	-0.011	24.893	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	193	GLY	0	0.044	0.023	26.602	0.005	0.005	0.000	0.000	0.000	0.000
41	A	194	PRO	0	0.061	0.030	25.589	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	195	LEU	0	0.087	0.046	21.234	0.001	0.001	0.000	0.000	0.000	0.000
43	A	196	SER	0	-0.036	-0.020	21.210	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	197	SER	0	-0.043	-0.047	20.971	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	198	LEU	0	0.042	0.041	18.288	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	199	VAL	0	-0.008	-0.009	15.886	0.002	0.002	0.000	0.000	0.000	0.000
47	A	200	LYS	1	0.883	0.942	15.610	0.016	0.016	0.000	0.000	0.000	0.000
48	A	201	LEU	0	0.065	0.051	15.493	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	202	LEU	0	0.035	0.016	12.722	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	203	VAL	0	-0.077	-0.056	11.356	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	204	GLN	0	-0.022	0.001	11.112	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	205	GLU	-1	-0.826	-0.882	11.687	0.102	0.102	0.000	0.000	0.000	0.000
53	A	206	MET	0	-0.076	-0.034	7.289	0.156	0.156	0.000	0.000	0.000	0.000
54	A	207	PRO	0	0.080	0.034	7.402	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	208	SER	0	-0.063	-0.018	2.224	-1.017	-0.401	0.928	-0.649	-0.895	0.000
56	A	209	PHE	0	-0.056	-0.025	3.783	-1.132	-0.657	0.009	-0.179	-0.304	-0.001
57	A	210	THR	0	0.049	0.023	6.738	0.140	0.140	0.000	0.000	0.000	0.000
58	A	211	ARG	1	1.062	1.026	10.460	0.134	0.134	0.000	0.000	0.000	0.000
59	A	212	ARG	1	0.923	0.962	13.387	0.140	0.140	0.000	0.000	0.000	0.000
60	A	213	THR	0	-0.017	-0.031	8.626	0.083	0.083	0.000	0.000	0.000	0.000
61	A	214	ILE	0	0.071	0.052	9.229	0.058	0.058	0.000	0.000	0.000	0.000
62	A	215	LEU	0	-0.003	0.000	11.747	0.047	0.047	0.000	0.000	0.000	0.000
63	A	216	ARG	1	0.866	0.952	13.828	0.163	0.163	0.000	0.000	0.000	0.000
64	A	217	HIS	1	0.896	0.948	10.518	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	218	LEU	0	0.013	0.014	13.931	0.022	0.022	0.000	0.000	0.000	0.000
66	A	219	ARG	1	0.818	0.882	16.235	0.018	0.018	0.000	0.000	0.000	0.000
67	A	220	ALA	0	-0.016	-0.003	16.468	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	221	LEU	0	-0.075	-0.019	16.782	0.013	0.013	0.000	0.000	0.000	0.000
69	A	222	TYR	0	0.036	0.041	18.658	0.004	0.004	0.000	0.000	0.000	0.000
70	A	223	ASN	0	-0.054	-0.043	21.169	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	224	ILE	0	0.015	0.010	22.227	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	225	PRO	0	0.047	0.030	23.048	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	226	GLY	0	0.000	-0.002	23.709	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	227	TYR	0	-0.109	-0.071	17.826	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	228	GLU	-1	-0.701	-0.849	18.839	0.037	0.037	0.000	0.000	0.000	0.000
76	A	229	LYS	1	0.895	0.959	17.315	0.069	0.069	0.000	0.000	0.000	0.000
77	A	230	TYR	0	-0.075	-0.043	14.031	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	231	SER	0	0.029	0.008	14.518	0.040	0.040	0.000	0.000	0.000	0.000
79	A	232	ARG	1	0.867	0.924	14.853	-0.369	-0.369	0.000	0.000	0.000	0.000
80	A	233	LYS	1	0.935	0.964	15.288	-0.184	-0.184	0.000	0.000	0.000	0.000
81	A	234	ASN	0	0.055	0.027	15.531	0.075	0.075	0.000	0.000	0.000	0.000
82	A	235	SER	0	0.031	0.007	16.999	0.030	0.030	0.000	0.000	0.000	0.000
83	A	236	SER	0	0.025	0.010	17.392	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	237	GLY	0	0.099	0.067	19.460	0.007	0.007	0.000	0.000	0.000	0.000
85	A	238	ARG	1	0.895	0.928	19.697	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	239	GLY	0	0.034	0.026	16.635	0.004	0.004	0.000	0.000	0.000	0.000
87	A	240	ASP	-1	-0.769	-0.857	11.234	0.090	0.090	0.000	0.000	0.000	0.000
88	A	241	PHE	0	-0.037	-0.020	11.633	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	242	GLY	0	-0.008	0.006	12.203	0.048	0.048	0.000	0.000	0.000	0.000
90	A	243	VAL	0	-0.001	-0.031	11.595	0.039	0.039	0.000	0.000	0.000	0.000
91	A	244	GLN	0	0.037	0.023	13.205	0.045	0.045	0.000	0.000	0.000	0.000
92	A	245	GLU	-1	-0.730	-0.827	14.784	0.210	0.210	0.000	0.000	0.000	0.000
93	A	246	THR	0	-0.017	-0.022	9.650	0.018	0.018	0.000	0.000	0.000	0.000
94	A	247	ALA	0	0.027	0.031	12.464	0.022	0.022	0.000	0.000	0.000	0.000
95	A	248	ILE	0	0.021	0.009	14.397	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	249	ILE	0	-0.026	-0.018	13.439	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	250	SER	0	0.017	0.010	12.120	0.000	0.000	0.000	0.000	0.000	0.000
98	A	251	GLN	0	-0.033	-0.003	13.993	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	252	GLU	-1	-0.840	-0.917	17.588	0.144	0.144	0.000	0.000	0.000	0.000
100	A	253	VAL	0	-0.039	-0.023	14.696	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	254	HIS	0	0.033	0.027	16.568	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	255	ASN	0	0.025	0.001	18.040	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	256	PHE	0	-0.047	-0.028	20.297	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	257	ILE	0	-0.052	-0.029	17.034	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	258	MET	0	0.001	0.014	20.795	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	259	ASP	-1	-0.861	-0.911	23.144	0.088	0.088	0.000	0.000	0.000	0.000
107	A	260	GLN	0	-0.100	-0.073	24.606	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	261	GLY	0	0.005	0.018	25.345	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	262	TRP	0	-0.084	-0.046	21.196	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	263	SER	0	0.069	0.015	19.066	0.011	0.011	0.000	0.000	0.000	0.000
111	A	264	GLU	-1	-0.841	-0.953	11.818	0.358	0.358	0.000	0.000	0.000	0.000
112	A	265	TYR	0	0.065	0.033	15.055	0.000	0.000	0.000	0.000	0.000	0.000
113	A	266	GLN	0	0.048	0.040	16.772	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	267	PHE	0	0.015	0.017	15.093	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	268	CYS	0	-0.007	0.008	13.756	0.001	0.001	0.000	0.000	0.000	0.000
116	A	269	ASN	0	-0.052	-0.049	16.232	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	270	GLN	0	0.021	0.007	19.310	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	271	ILE	0	-0.031	0.006	16.405	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	272	TRP	0	-0.069	-0.045	14.008	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	273	ALA	0	0.060	0.060	19.586	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	274	GLY	0	-0.050	-0.032	22.775	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	275	LYS	1	0.888	0.941	24.629	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	276	CYS	0	0.011	0.031	23.028	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	277	PRO	0	0.165	0.085	24.418	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	278	LYS	1	0.965	0.966	26.806	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	279	THR	0	0.076	0.037	26.401	0.002	0.002	0.000	0.000	0.000	0.000
127	A	280	ILE	0	0.065	0.034	20.607	0.007	0.007	0.000	0.000	0.000	0.000
128	A	281	ARG	1	0.817	0.899	23.475	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	282	MET	0	-0.020	-0.011	25.860	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	283	PHE	0	0.037	0.023	17.582	0.000	0.000	0.000	0.000	0.000	0.000
131	A	284	TYR	0	0.014	-0.008	17.944	0.004	0.004	0.000	0.000	0.000	0.000
132	A	285	SER	0	-0.003	0.010	22.577	0.005	0.005	0.000	0.000	0.000	0.000
133	A	286	ASN	0	0.041	0.004	24.891	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	287	LEU	0	0.052	0.044	17.292	0.003	0.003	0.000	0.000	0.000	0.000
135	A	288	TYR	0	-0.032	-0.040	20.781	0.001	0.001	0.000	0.000	0.000	0.000
136	A	289	LYS	1	0.868	0.939	23.256	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	290	LYS	1	0.841	0.918	22.146	-0.163	-0.163	0.000	0.000	0.000	0.000
138	A	291	LEU	0	-0.040	-0.025	17.575	0.017	0.017	0.000	0.000	0.000	0.000
139	A	292	SER	0	0.045	0.027	21.965	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	293	HIS	0	-0.031	-0.011	19.518	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	294	ARG	1	0.690	0.821	16.206	-0.189	-0.189	0.000	0.000	0.000	0.000
142	A	295	ASP	-1	-0.824	-0.920	22.020	0.067	0.067	0.000	0.000	0.000	0.000
143	A	296	ALA	0	0.072	0.028	21.268	0.010	0.010	0.000	0.000	0.000	0.000
144	A	297	LYS	1	0.891	0.947	21.262	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	298	SER	0	-0.023	-0.009	17.359	0.006	0.006	0.000	0.000	0.000	0.000
146	A	299	ILE	0	0.044	0.021	16.611	0.012	0.012	0.000	0.000	0.000	0.000
147	A	300	TYR	0	-0.019	-0.003	16.462	0.010	0.010	0.000	0.000	0.000	0.000
148	A	301	HIS	0	-0.022	-0.028	15.794	0.000	0.000	0.000	0.000	0.000	0.000
149	A	302	HIS	0	-0.046	-0.007	10.224	0.032	0.032	0.000	0.000	0.000	0.000
150	A	303	VAL	0	0.059	0.028	11.817	0.024	0.024	0.000	0.000	0.000	0.000
151	A	304	ARG	1	0.876	0.958	12.914	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	305	ARG	1	0.911	0.949	8.890	0.001	0.001	0.000	0.000	0.000	0.000
153	A	306	ALA	0	-0.021	-0.002	8.166	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	307	TYR	0	0.044	0.021	9.003	0.043	0.043	0.000	0.000	0.000	0.000
155	A	308	ASN	0	-0.045	-0.040	9.239	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	309	PRO	0	0.006	0.008	12.419	0.004	0.004	0.000	0.000	0.000	0.000
157	A	310	PHE	0	-0.060	-0.038	12.662	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	311	GLU	-1	-0.855	-0.920	10.481	-0.357	-0.357	0.000	0.000	0.000	0.000
159	A	312	ASP	-1	-0.982	-0.981	5.535	-0.534	-0.534	0.000	0.000	0.000	0.000
160	A	313	ARG	1	0.888	0.923	6.886	0.151	0.151	0.000	0.000	0.000	0.000
161	A	314	CYS	0	-0.039	-0.028	7.581	0.088	0.088	0.000	0.000	0.000	0.000
162	A	315	VAL	0	0.011	-0.006	9.194	0.073	0.073	0.000	0.000	0.000	0.000
163	A	316	TRP	0	-0.007	0.002	12.154	0.042	0.042	0.000	0.000	0.000	0.000
164	A	317	SER	0	0.001	-0.019	15.395	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	318	LYS	1	0.994	0.985	18.762	0.180	0.180	0.000	0.000	0.000	0.000
166	A	319	GLU	-1	-0.779	-0.872	22.134	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	320	GLU	-1	-0.748	-0.840	16.042	-0.235	-0.235	0.000	0.000	0.000	0.000
168	A	321	ASP	-1	-0.832	-0.920	18.745	-0.197	-0.197	0.000	0.000	0.000	0.000
169	A	322	GLU	-1	-0.771	-0.848	20.789	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	323	GLU	-1	-0.842	-0.922	22.327	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	324	LEU	0	-0.021	-0.002	18.491	0.010	0.010	0.000	0.000	0.000	0.000
172	A	325	ARG	1	0.793	0.848	22.205	0.096	0.096	0.000	0.000	0.000	0.000
173	A	326	LYS	1	0.875	0.932	25.081	0.095	0.095	0.000	0.000	0.000	0.000
174	A	327	ASN	0	0.024	0.000	24.083	0.014	0.014	0.000	0.000	0.000	0.000
175	A	328	VAL	0	-0.073	-0.030	23.525	0.007	0.007	0.000	0.000	0.000	0.000
176	A	329	VAL	0	-0.071	-0.036	26.346	0.005	0.005	0.000	0.000	0.000	0.000
177	A	330	GLU	-1	-0.903	-0.928	29.219	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	331	HIS	0	-0.026	-0.023	26.752	0.004	0.004	0.000	0.000	0.000	0.000
179	A	332	GLY	0	0.076	0.053	28.515	0.005	0.005	0.000	0.000	0.000	0.000
180	A	333	LYS	1	0.895	0.941	24.920	0.056	0.056	0.000	0.000	0.000	0.000
181	A	334	CYS	0	-0.019	-0.011	24.818	0.006	0.006	0.000	0.000	0.000	0.000
182	A	335	TRP	0	0.079	0.014	19.191	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	336	THR	0	0.010	0.000	19.875	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	337	LYS	1	0.947	0.983	21.223	0.035	0.035	0.000	0.000	0.000	0.000
185	A	338	ILE	0	0.024	0.010	20.716	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	339	GLY	0	0.042	0.008	18.366	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	340	ARG	1	0.840	0.915	18.537	0.008	0.008	0.000	0.000	0.000	0.000
188	A	341	LYS	1	0.854	0.940	20.630	0.058	0.058	0.000	0.000	0.000	0.000
189	A	342	MET	0	-0.016	0.006	18.799	0.001	0.001	0.000	0.000	0.000	0.000
190	A	343	ALA	0	0.029	0.031	16.900	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	344	ARG	1	0.833	0.898	11.065	0.279	0.279	0.000	0.000	0.000	0.000
192	A	345	MET	0	0.041	0.025	8.956	0.056	0.056	0.000	0.000	0.000	0.000
193	A	346	PRO	0	0.011	0.010	13.741	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	347	ASN	0	-0.060	-0.041	12.059	0.026	0.026	0.000	0.000	0.000	0.000
195	A	348	ASP	-1	-0.785	-0.905	10.566	-0.248	-0.248	0.000	0.000	0.000	0.000
196	A	349	CYS	0	-0.049	0.002	13.149	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	350	ARG	1	0.818	0.899	15.492	0.112	0.112	0.000	0.000	0.000	0.000
198	A	351	ASP	-1	-0.802	-0.874	13.593	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	352	ARG	1	0.895	0.942	14.592	0.259	0.259	0.000	0.000	0.000	0.000
200	A	353	TRP	0	0.065	0.033	16.715	0.009	0.009	0.000	0.000	0.000	0.000
201	A	354	ARG	1	0.703	0.806	16.411	0.137	0.137	0.000	0.000	0.000	0.000
202	A	355	ASP	-1	-0.748	-0.829	17.126	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	356	VAL	0	-0.034	-0.019	17.029	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	357	VAL	0	0.030	0.011	19.801	0.011	0.011	0.000	0.000	0.000	0.000
205	A	358	ARG	1	0.836	0.921	22.291	0.088	0.088	0.000	0.000	0.000	0.000
206	A	359	PHE	0	-0.027	-0.012	22.388	0.006	0.006	0.000	0.000	0.000	0.000
207	A	360	GLY	0	0.015	0.016	25.400	0.007	0.007	0.000	0.000	0.000	0.000
208	A	361	ASP	-1	-0.840	-0.903	26.124	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	362	LYS	1	0.870	0.917	28.709	0.081	0.081	0.000	0.000	0.000	0.000
210	A	363	LEU	0	-0.085	-0.020	22.001	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	364	LYS	1	0.925	0.967	26.660	0.080	0.080	0.000	0.000	0.000	0.000
212	A	365	ARG	1	0.872	0.906	19.920	0.158	0.158	0.000	0.000	0.000	0.000
213	A	366	ASN	0	0.055	0.037	25.180	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	367	ALA	0	0.035	0.027	27.934	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	368	TRP	0	-0.019	-0.025	26.744	0.002	0.002	0.000	0.000	0.000	0.000
216	A	369	SER	0	0.007	0.017	31.489	0.004	0.004	0.000	0.000	0.000	0.000
217	A	370	LEU	0	0.114	0.039	35.178	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	371	GLU	-1	-0.821	-0.880	37.796	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	372	GLU	-1	-0.748	-0.836	31.140	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	373	GLU	-1	-0.778	-0.901	32.613	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	374	THR	0	0.036	0.005	34.550	0.002	0.002	0.000	0.000	0.000	0.000
222	A	375	GLN	0	0.013	0.000	35.376	0.003	0.003	0.000	0.000	0.000	0.000
223	A	376	LEU	0	-0.077	-0.040	29.704	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	377	LEU	0	-0.012	-0.022	33.603	0.001	0.001	0.000	0.000	0.000	0.000
225	A	378	GLN	0	-0.024	-0.011	36.086	0.004	0.004	0.000	0.000	0.000	0.000
226	A	379	ILE	0	0.011	0.002	31.769	0.001	0.001	0.000	0.000	0.000	0.000
227	A	380	VAL	0	-0.079	-0.041	31.789	0.000	0.000	0.000	0.000	0.000	0.000
228	A	381	ALA	0	-0.026	-0.001	34.484	0.002	0.002	0.000	0.000	0.000	0.000
229	A	382	GLU	-1	-0.957	-0.959	37.300	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	383	LEU	0	-0.062	-0.023	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	391	SER	0	-0.010	-0.015	28.218	0.001	0.001	0.000	0.000	0.000	0.000
232	A	392	ASP	-1	-0.914	-0.939	29.227	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	393	ILE	0	0.047	0.014	28.588	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	394	ASN	0	-0.023	-0.007	26.894	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	395	TRP	0	0.101	0.020	23.949	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	396	THR	0	-0.063	-0.047	23.165	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	397	LEU	0	0.021	0.009	25.055	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	398	VAL	0	0.039	0.026	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	399	ALA	0	0.005	-0.004	25.467	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	400	GLN	0	-0.044	0.001	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	401	MET	0	0.010	0.009	29.033	0.001	0.001	0.000	0.000	0.000	0.000
242	A	402	LEU	0	0.010	0.027	29.333	0.000	0.000	0.000	0.000	0.000	0.000
243	A	403	GLY	0	0.016	0.004	29.706	0.001	0.001	0.000	0.000	0.000	0.000
244	A	404	THR	0	0.001	-0.027	29.202	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	405	ARG	1	0.725	0.837	25.832	0.091	0.091	0.000	0.000	0.000	0.000
246	A	406	THR	0	0.042	0.017	20.287	0.007	0.007	0.000	0.000	0.000	0.000
247	A	407	ARG	1	0.927	0.928	16.268	0.146	0.146	0.000	0.000	0.000	0.000
248	A	408	LEU	0	-0.034	-0.021	16.473	0.007	0.007	0.000	0.000	0.000	0.000
249	A	409	GLN	0	0.026	0.022	21.034	0.004	0.004	0.000	0.000	0.000	0.000
250	A	410	CYS	0	0.025	0.032	23.353	0.007	0.007	0.000	0.000	0.000	0.000
251	A	411	ARG	1	0.912	0.968	21.553	0.090	0.090	0.000	0.000	0.000	0.000
252	A	412	TYR	0	-0.057	-0.031	22.593	0.005	0.005	0.000	0.000	0.000	0.000
253	A	413	LYS	1	0.797	0.875	24.619	0.083	0.083	0.000	0.000	0.000	0.000
254	A	414	PHE	0	0.099	0.041	27.889	0.003	0.003	0.000	0.000	0.000	0.000
255	A	415	GLN	0	0.007	0.014	24.650	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	416	GLN	0	-0.022	0.002	25.726	0.009	0.009	0.000	0.000	0.000	0.000
257	A	417	LEU	0	-0.043	-0.020	29.776	0.003	0.003	0.000	0.000	0.000	0.000
258	A	418	THR	0	-0.023	-0.018	31.907	0.004	0.004	0.000	0.000	0.000	0.000
259	A	419	LYS	1	0.857	0.947	29.285	0.063	0.063	0.000	0.000	0.000	0.000
260	A	420	ALA	0	0.039	0.017	33.010	0.001	0.001	0.000	0.000	0.000	0.000
261	A	421	ALA	0	0.015	0.006	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	422	SER	0	-0.013	0.005	38.182	0.003	0.003	0.000	0.000	0.000	0.000
263	A	423	LYS	1	0.865	0.909	41.551	0.016	0.016	0.000	0.000	0.000	0.000
264	A	424	PHE	0	0.025	0.003	40.767	0.000	0.000	0.000	0.000	0.000	0.000
265	A	425	GLU	-1	-0.767	-0.858	45.929	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	426	LEU	0	0.030	0.009	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	427	GLN	0	0.080	0.031	51.946	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	428	GLU	-1	-0.830	-0.898	46.390	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	429	ASN	0	0.014	0.004	47.139	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	430	VAL	0	0.018	0.025	48.669	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	431	TRP	0	0.043	0.020	43.012	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	432	LEU	0	-0.026	-0.009	42.638	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	433	LEU	0	0.020	-0.004	46.412	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	434	GLU	-1	-0.801	-0.895	48.688	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	435	ARG	1	0.813	0.889	45.652	0.029	0.029	0.000	0.000	0.000	0.000
276	A	436	ILE	0	-0.063	-0.035	43.532	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	437	TYR	0	0.024	0.001	46.464	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	438	ASP	-1	-0.817	-0.892	48.677	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	439	SER	0	-0.077	-0.037	44.747	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	440	LEU	0	-0.064	-0.032	46.465	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	441	LEU	0	-0.007	0.013	48.691	0.000	0.000	0.000	0.000	0.000	0.000
282	A	442	ASN	0	-0.048	-0.015	49.543	0.001	0.001	0.000	0.000	0.000	0.000
283	A	443	ASN	0	-0.073	-0.030	45.310	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	444	GLY	0	0.068	0.035	46.806	0.001	0.001	0.000	0.000	0.000	0.000
285	A	445	GLY	0	0.071	0.038	47.072	0.000	0.000	0.000	0.000	0.000	0.000
286	A	446	LYS	1	0.812	0.898	40.170	0.051	0.051	0.000	0.000	0.000	0.000
287	A	447	ILE	0	0.033	0.009	41.582	0.001	0.001	0.000	0.000	0.000	0.000
288	A	448	HIS	0	-0.024	-0.006	39.877	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	449	TRP	0	0.070	0.011	37.106	0.002	0.002	0.000	0.000	0.000	0.000
290	A	450	GLU	-1	-0.923	-0.966	35.842	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	451	ASN	0	-0.001	-0.012	38.006	0.000	0.000	0.000	0.000	0.000	0.000
292	A	452	ILE	0	0.047	0.032	40.504	0.002	0.002	0.000	0.000	0.000	0.000
293	A	453	VAL	0	0.026	-0.005	34.992	0.001	0.001	0.000	0.000	0.000	0.000
294	A	454	LYS	1	0.815	0.916	38.475	0.038	0.038	0.000	0.000	0.000	0.000
295	A	455	GLU	-1	-0.801	-0.885	39.613	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	456	ALA	0	-0.007	0.016	39.693	0.002	0.002	0.000	0.000	0.000	0.000
297	A	457	ASN	0	-0.058	-0.027	38.538	0.000	0.000	0.000	0.000	0.000	0.000
298	A	458	GLY	0	-0.004	-0.006	36.150	0.002	0.002	0.000	0.000	0.000	0.000
299	A	459	ARG	1	0.797	0.892	37.041	0.025	0.025	0.000	0.000	0.000	0.000
300	A	460	TRP	0	0.015	-0.001	37.253	0.000	0.000	0.000	0.000	0.000	0.000
301	A	461	THR	0	-0.034	-0.016	31.932	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	462	ARG	1	0.922	0.932	32.286	0.068	0.068	0.000	0.000	0.000	0.000
303	A	463	ASP	-1	-0.820	-0.906	30.208	-0.072	-0.072	0.000	0.000	0.000	0.000
304	A	464	GLN	0	-0.005	-0.002	33.688	0.000	0.000	0.000	0.000	0.000	0.000
305	A	465	MET	0	0.009	0.025	36.121	0.002	0.002	0.000	0.000	0.000	0.000
306	A	466	LEU	0	-0.038	-0.011	35.341	0.001	0.001	0.000	0.000	0.000	0.000
307	A	467	PHE	0	-0.021	-0.008	36.205	0.001	0.001	0.000	0.000	0.000	0.000
308	A	468	GLN	0	-0.003	-0.007	38.127	0.001	0.001	0.000	0.000	0.000	0.000
309	A	469	PHE	0	0.014	-0.008	41.232	0.001	0.001	0.000	0.000	0.000	0.000
310	A	470	ILE	0	-0.033	-0.016	38.890	0.001	0.001	0.000	0.000	0.000	0.000
311	A	471	ASN	0	-0.010	-0.015	40.446	0.001	0.001	0.000	0.000	0.000	0.000
312	A	472	LEU	0	-0.003	0.006	43.872	0.002	0.002	0.000	0.000	0.000	0.000
313	A	473	LYS	1	0.884	0.950	44.171	0.036	0.036	0.000	0.000	0.000	0.000
314	A	474	LYS	1	0.942	0.982	43.297	0.031	0.031	0.000	0.000	0.000	0.000
315	A	475	MET	0	-0.030	-0.009	46.140	0.001	0.001	0.000	0.000	0.000	0.000
316	A	476	ILE	0	-0.006	0.002	49.651	0.001	0.001	0.000	0.000	0.000	0.000
317	A	477	PRO	0	0.100	0.038	52.066	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	478	SER	0	0.029	0.023	54.310	0.000	0.000	0.000	0.000	0.000	0.000
319	A	479	TYR	0	-0.083	-0.079	49.212	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	480	ASP	-1	-0.908	-0.931	51.503	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	481	ASN	0	-0.129	-0.065	53.682	0.001	0.001	0.000	0.000	0.000	0.000
322	A	482	LEU	0	-0.015	0.000	55.312	0.000	0.000	0.000	0.000	0.000	0.000
323	A	483	PRO	0	0.044	0.022	52.703	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	484	LEU	0	-0.009	-0.010	46.025	0.000	0.000	0.000	0.000	0.000	0.000
325	A	485	LEU	0	0.000	0.020	50.322	0.000	0.000	0.000	0.000	0.000	0.000
326	A	486	GLU	-1	-0.808	-0.930	52.232	-0.027	-0.027	0.000	0.000	0.000	0.000
327	A	487	ALA	0	0.019	0.022	52.123	0.001	0.001	0.000	0.000	0.000	0.000
328	A	488	THR	0	-0.019	-0.017	49.595	0.000	0.000	0.000	0.000	0.000	0.000
329	A	489	LYS	1	0.814	0.901	52.048	0.022	0.022	0.000	0.000	0.000	0.000
330	A	490	SER	0	-0.013	-0.010	55.261	0.001	0.001	0.000	0.000	0.000	0.000
331	A	491	ALA	0	-0.007	0.004	52.389	0.001	0.001	0.000	0.000	0.000	0.000
332	A	492	ILE	0	-0.078	-0.035	51.940	0.001	0.001	0.000	0.000	0.000	0.000
333	A	493	ASP	-1	-0.804	-0.898	54.800	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	494	ASP	-1	-0.849	-0.927	56.952	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	495	PHE	0	-0.052	-0.048	50.672	0.001	0.001	0.000	0.000	0.000	0.000
336	A	496	LYS	1	0.788	0.883	55.553	0.022	0.022	0.000	0.000	0.000	0.000
337	A	497	VAL	0	0.000	0.020	58.779	0.001	0.001	0.000	0.000	0.000	0.000
338	A	498	VAL	0	-0.022	-0.007	57.330	0.001	0.001	0.000	0.000	0.000	0.000
339	A	499	LEU	0	-0.072	-0.022	55.585	0.001	0.001	0.000	0.000	0.000	0.000
340	A	500	SER	0	-0.022	-0.004	60.055	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:154:ALA)