FMO DATABASE

FMODB ID: P7GKP

Calculation Name: 3HA6-A-Xray8

Preferred Name: Serine/threonine-protein kinase Aurora-A

Target Type: SINGLE PROTEIN

Ligand Name: n~2~-(3,4-dimethoxyphenyl)-n~4~-[2-(2-fluorophenyl)ethyl]-n~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

ligand 3-letter code: 2JZ

PDB ID: 3HA6

Chain ID: A

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3827355.440175
FMO2-HF: Nuclear repulsion	3721118.216296
FMO2-HF: Total energy	-106237.223879
FMO2-MP2: Total energy	-106552.209709

3D Structure

Snapshot

Ligand structure

2JZ

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.
-106.936	-73.770	62.838	-26.434	-69.571	-0.056

Interactive mode: IFIE and PIEDA for fragment #261(A:1:2JZ)

Summations of interaction energy for fragment #261(A:1:2JZ)

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.
-106.936	-73.77	62.838	-26.434	-69.571	0.056

Interaction energy analysis for fragmet #261(A:1:2JZ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.048

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].
1	A	128	TRP	1	0.803	0.892	13.923	-0.611	-0.611	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.097	0.056	17.515	-0.018	-0.018	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.047	0.034	14.235	0.063	0.063	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.896	-0.951	16.680	0.632	0.632	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.827	-0.911	16.155	0.549	0.549	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.063	-0.053	11.487	0.046	0.046	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.972	-0.977	14.464	0.540	0.540	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.018	-0.010	11.500	0.186	0.186	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.026	0.012	11.635	-0.203	-0.203	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.945	0.962	5.310	0.091	0.091	0.000	0.000	0.000	0.000
11	A	138	PRO	0	0.020	0.002	7.325	0.501	0.501	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.065	-0.022	2.891	-6.138	-1.668	2.318	-1.472	-5.316	0.020
13	A	140	GLY	0	0.055	0.030	2.829	-4.802	-0.375	2.802	-2.596	-4.633	0.004
14	A	141	LYS	1	0.937	0.976	2.879	-1.992	-0.177	0.446	-0.026	-2.235	-0.009
15	A	142	GLY	0	0.080	0.026	2.484	-6.110	-3.747	1.659	-1.683	-2.338	-0.009
16	A	143	LYS	1	0.898	0.960	3.141	1.961	1.140	0.086	0.958	-0.224	0.000
17	A	144	PHE	0	0.032	0.001	5.228	-0.139	-0.139	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.047	0.040	5.050	0.385	0.385	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.018	-0.014	2.984	-2.998	-1.559	0.228	-0.689	-0.978	-0.007
20	A	147	VAL	0	0.028	0.020	2.185	-2.915	-0.513	7.753	-2.172	-7.984	0.015
21	A	148	TYR	0	-0.010	-0.004	4.526	-1.208	-0.931	-0.001	-0.012	-0.264	0.000
22	A	149	LEU	0	0.007	0.008	5.659	0.417	0.417	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.009	-0.004	7.724	-0.513	-0.513	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.923	0.975	9.379	-0.689	-0.689	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.785	-0.845	12.091	0.548	0.548	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.867	0.905	14.024	-0.621	-0.621	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.029	-0.026	17.639	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.039	-0.030	15.518	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.921	0.957	15.848	-0.431	-0.431	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.014	0.019	9.581	0.025	0.025	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.037	-0.027	7.326	0.036	0.036	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.019	-0.012	6.155	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.016	0.013	2.687	-0.464	0.518	1.729	-0.845	-1.865	0.006
34	A	161	LEU	0	-0.011	0.000	4.537	-1.067	-0.886	0.000	-0.024	-0.157	0.000
35	A	162	LYS	1	0.920	0.947	1.701	-38.703	-43.391	17.508	-5.420	-7.400	0.053
36	A	163	VAL	0	-0.012	-0.004	5.652	-0.949	-0.949	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.000	0.000	5.328	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.025	0.004	7.602	-0.277	-0.277	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.866	0.923	10.575	-0.730	-0.730	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.066	0.038	13.433	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.031	-0.029	10.215	0.011	0.011	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.003	0.000	8.544	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.898	-0.945	12.024	0.406	0.406	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.922	0.962	15.214	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.102	-0.048	12.642	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.023	0.028	14.678	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.018	-0.024	10.614	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.903	-0.962	12.967	0.792	0.792	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.039	0.029	14.454	0.071	0.071	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.012	-0.010	12.394	0.001	0.001	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.004	0.006	9.162	0.108	0.108	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.944	0.976	11.378	-0.359	-0.359	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.931	0.952	13.846	-0.310	-0.310	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.855	-0.909	5.822	2.756	2.756	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.005	-0.012	9.986	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.930	-0.975	10.896	0.287	0.287	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.005	0.024	12.615	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.011	-0.010	5.065	0.363	0.363	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.057	-0.015	10.543	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.073	-0.044	12.169	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.040	-0.004	11.563	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.805	0.872	13.374	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.086	0.037	13.079	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.015	0.027	12.123	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.047	0.012	11.621	0.069	0.069	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.070	-0.019	9.499	-0.137	-0.137	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.025	0.011	2.599	-1.242	0.035	0.540	-0.334	-1.483	0.000
68	A	195	ARG	1	0.957	0.979	6.861	-0.177	-0.177	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.023	0.020	6.375	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.054	-0.036	7.162	0.056	0.056	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.024	0.013	10.481	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.002	0.005	10.744	0.143	0.143	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.027	0.005	12.306	-0.148	-0.148	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.052	0.038	13.734	0.202	0.202	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.726	-0.836	15.653	0.724	0.724	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.007	-0.012	17.332	0.013	0.013	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.021	-0.011	15.346	0.003	0.003	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.886	0.952	10.983	-0.808	-0.808	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.020	-0.004	10.654	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.052	-0.040	9.605	0.415	0.415	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.011	-0.003	5.892	-0.279	-0.279	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.018	-0.003	7.161	0.345	0.345	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.009	-0.014	2.290	-1.401	-0.435	1.141	-0.372	-1.735	-0.003
84	A	211	GLU	-1	-0.820	-0.924	4.512	0.432	0.833	0.000	-0.109	-0.292	0.000
85	A	212	TYR	0	-0.019	-0.011	2.301	-9.030	-4.804	2.644	-2.562	-4.308	-0.019
86	A	213	ALA	0	0.039	0.018	2.211	-6.961	-6.845	6.551	-2.161	-4.506	0.024
87	A	214	PRO	0	-0.034	-0.037	2.134	-6.247	-7.176	6.647	-2.058	-3.660	-0.031
88	A	215	LEU	0	-0.017	-0.004	4.461	-1.012	-0.807	-0.001	-0.024	-0.180	0.000
89	A	216	GLY	0	-0.031	0.003	2.117	-1.307	-0.922	4.114	-2.364	-2.135	0.004
90	A	217	THR	0	0.014	-0.006	2.850	-2.078	0.044	0.814	0.935	-3.871	0.002
91	A	218	VAL	0	0.074	0.022	5.524	-0.058	0.130	-0.001	-0.011	-0.176	0.000
92	A	219	TYR	0	-0.008	0.001	3.016	-2.612	0.061	0.471	-0.688	-2.456	0.001
93	A	220	ARG	1	0.925	0.967	3.337	-1.264	-0.303	0.019	-0.142	-0.838	0.001
94	A	221	GLU	-1	-0.889	-0.960	5.336	-0.523	-0.408	-0.001	-0.003	-0.110	0.000
95	A	222	LEU	0	0.037	0.010	9.017	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.006	-0.001	4.573	-0.208	-0.069	-0.001	-0.002	-0.136	0.000
97	A	224	LYS	1	0.799	0.906	8.563	0.002	0.002	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.013	-0.003	10.764	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.036	0.014	12.562	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.919	0.951	14.132	0.177	0.177	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.043	-0.018	11.262	0.026	0.026	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.838	-0.891	17.019	-0.139	-0.139	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.753	-0.883	19.965	-0.154	-0.154	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.023	0.015	22.295	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.874	0.960	12.991	0.106	0.106	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.025	-0.017	17.434	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.038	0.018	18.495	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.071	0.045	17.589	0.002	0.002	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.003	-0.007	12.099	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.037	-0.028	16.291	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.028	0.008	18.432	0.003	0.003	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.851	-0.935	14.677	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.025	-0.015	12.038	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.031	0.017	15.114	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.007	-0.009	17.933	0.029	0.029	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.004	0.005	13.163	0.025	0.025	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.027	-0.005	13.831	0.029	0.029	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.005	0.012	16.395	0.037	0.037	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.016	0.027	15.577	0.037	0.037	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.034	0.004	14.288	0.023	0.023	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.004	-0.010	16.990	0.052	0.052	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.109	-0.065	20.090	0.026	0.026	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.903	0.954	18.707	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.842	0.914	20.723	0.048	0.048	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.036	-0.017	14.595	0.019	0.019	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.016	-0.001	16.849	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.023	-0.034	8.002	0.192	0.192	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.772	0.859	12.581	0.068	0.068	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.800	-0.904	9.785	-0.616	-0.616	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.033	0.031	10.251	-0.202	-0.202	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.909	0.961	6.091	2.089	2.089	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.062	0.037	7.218	-0.177	-0.177	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.914	-0.976	2.795	-3.577	-2.488	0.237	-0.240	-1.086	-0.003
134	A	261	ASN	0	-0.119	-0.058	4.428	-1.249	-0.875	0.000	-0.015	-0.358	0.000
135	A	262	LEU	0	-0.023	-0.011	6.185	-0.122	-0.122	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.031	-0.024	2.876	-4.671	-1.004	5.038	-1.409	-7.296	0.012
137	A	264	LEU	0	0.020	0.017	5.613	0.031	0.031	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.010	-0.007	5.581	0.223	0.223	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.013	-0.021	7.715	-0.119	-0.119	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.068	-0.030	9.670	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.007	0.005	10.296	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.829	-0.901	10.373	0.202	0.202	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.002	0.000	9.856	0.038	0.038	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.782	0.878	7.360	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	272	ILE	0	-0.007	0.019	7.586	-0.427	-0.427	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.014	-0.017	3.357	-0.410	-0.063	0.030	-0.075	-0.303	0.000
147	A	274	ASP	-1	-0.898	-0.942	3.503	0.032	1.941	0.069	-0.814	-1.165	-0.005
148	A	275	PHE	0	0.020	0.008	4.940	-0.178	-0.090	-0.001	-0.005	-0.083	0.000
149	A	276	GLY	0	0.008	0.035	8.070	0.056	0.056	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.012	-0.007	9.921	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.030	-0.008	11.526	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.052	-0.054	13.321	0.083	0.083	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.030	0.031	16.749	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.053	-0.037	19.148	0.015	0.015	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.003	0.015	22.240	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.005	-0.001	24.882	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.021	-0.003	27.088	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.990	0.993	25.535	0.043	0.043	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.911	0.954	20.920	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.032	-0.007	23.932	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.046	-0.009	18.756	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.067	0.046	18.971	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.093	-0.052	15.882	0.029	0.029	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.119	0.063	13.538	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.019	-0.027	8.644	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.002	-0.003	11.865	0.063	0.063	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.829	-0.924	12.216	-0.652	-0.652	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.075	-0.093	11.063	0.059	0.059	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.056	-0.001	14.425	0.064	0.064	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.051	0.025	16.976	0.012	0.012	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.057	0.023	20.381	0.004	0.004	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.776	-0.884	23.432	-0.171	-0.171	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.049	-0.008	18.451	0.011	0.011	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.009	0.019	20.103	0.011	0.011	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.833	-0.897	23.018	-0.163	-0.163	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.023	0.001	25.460	0.016	0.016	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.820	0.894	26.615	0.148	0.148	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.081	-0.044	26.440	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.046	0.030	20.708	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.820	-0.930	23.570	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.838	-0.930	20.550	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.865	0.936	20.653	0.095	0.095	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.003	0.008	18.192	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.722	-0.851	15.573	-0.308	-0.308	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.036	-0.019	17.901	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.030	0.027	18.377	0.012	0.012	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.006	-0.031	14.979	0.003	0.003	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.003	0.010	15.852	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.031	0.005	17.961	0.009	0.009	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.021	-0.006	14.725	0.013	0.013	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.018	0.005	12.070	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.046	-0.017	14.900	0.025	0.025	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.022	-0.045	17.669	0.022	0.022	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.804	-0.861	10.553	-0.672	-0.672	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.026	-0.024	11.242	0.016	0.016	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.021	0.026	15.260	0.029	0.029	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.079	-0.051	17.990	0.020	0.020	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.003	-0.001	14.512	0.013	0.013	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.936	0.980	13.807	0.311	0.311	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.062	0.034	12.619	0.061	0.061	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.009	-0.008	15.405	0.010	0.010	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.048	-0.036	17.986	0.029	0.029	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.908	-0.934	13.596	-0.580	-0.580	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.048	-0.037	16.504	0.057	0.057	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.014	0.007	16.427	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.006	0.009	17.340	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.053	0.011	15.865	0.014	0.014	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.007	0.000	17.465	0.001	0.001	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.943	-0.976	20.939	-0.286	-0.286	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.041	0.029	16.381	0.016	0.016	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.001	-0.017	16.761	0.034	0.034	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.917	0.964	21.245	0.241	0.241	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.983	0.997	21.302	0.334	0.334	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.021	0.028	17.771	0.020	0.020	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.105	-0.052	22.312	0.023	0.023	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.881	0.934	25.494	0.213	0.213	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.024	-0.006	24.600	0.010	0.010	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.952	-0.978	25.069	-0.215	-0.215	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.028	-0.024	22.614	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.017	0.017	24.326	0.018	0.018	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.024	0.031	23.575	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.026	0.012	22.489	0.010	0.010	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.905	-0.959	25.718	-0.160	-0.160	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.045	-0.025	21.457	0.008	0.008	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.040	0.001	23.062	0.004	0.004	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.039	-0.017	25.755	0.006	0.006	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.923	-0.965	28.065	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.007	0.002	29.318	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.061	0.030	24.029	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.876	0.927	25.375	0.149	0.149	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.813	-0.894	27.219	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.007	0.008	23.436	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.033	0.012	21.479	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.004	-0.013	23.862	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.807	0.913	26.821	0.122	0.122	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.011	-0.006	21.378	0.007	0.007	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.032	-0.004	20.081	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.920	0.977	24.007	0.154	0.154	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.014	-0.012	25.986	0.000	0.000	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.007	0.027	27.537	0.003	0.003	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.091	0.032	26.122	0.001	0.001	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.074	-0.063	27.652	0.001	0.001	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.022	-0.017	30.142	0.001	0.001	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.712	0.864	23.778	0.187	0.187	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.072	0.055	25.781	0.011	0.011	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.061	-0.062	25.565	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.022	-0.003	19.611	0.001	0.001	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.949	0.969	23.469	0.083	0.083	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.788	-0.874	26.246	-0.094	-0.094	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.051	-0.023	22.183	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.033	-0.027	21.293	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.946	-0.958	24.983	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.059	-0.022	27.226	0.005	0.005	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.019	0.004	28.850	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.008	-0.018	21.757	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.015	0.006	22.838	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	384	THR	0	0.023	-0.003	26.160	0.003	0.003	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.051	-0.011	28.499	0.007	0.007	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.095	-0.055	24.899	0.005	0.005	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.935	-0.952	22.591	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:2JZ)