FMO DATABASE

FMODB ID: P942X

Calculation Name: 3W16-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(5-methyl-1h-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2h)-one

ligand 3-letter code: P9J

PDB ID: 3W16

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
LigandResidueName	P9J
LigandFragmentNumber	261
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3752727.802477
FMO2-HF: Nuclear repulsion	3647160.639302
FMO2-HF: Total energy	-105567.163175
FMO2-MP2: Total energy	-105880.248686

3D Structure

Snapshot

Ligand structure

P9J

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.
-98.247	-86.521	70.142	-27.189	-54.679	0.052

Interactive mode: IFIE and PIEDA for fragment #261(A:501:P9J)

Summations of interaction energy for fragment #261(A:501:P9J)

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.
-98.247	-86.521	70.142	-27.189	-54.679	-0.052

Interaction energy analysis for fragmet #261(A:501:P9J)

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 : 0.000

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	0.826	0.909	14.304	0.472	0.472	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.099	0.048	16.630	0.036	0.036	0.000	0.000	0.000	0.000
3	A	130	LEU	0	-0.026	-0.012	13.878	-0.042	-0.042	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.930	-0.960	16.043	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.770	-0.895	16.036	-0.311	-0.311	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.079	-0.030	12.081	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.890	-0.931	14.328	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.012	-0.012	11.311	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.044	0.019	11.400	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.914	0.961	2.925	-5.208	-2.904	0.394	-1.243	-1.455	0.018
11	A	138	PRO	0	0.008	-0.003	7.388	0.242	0.242	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.051	-0.041	2.837	-5.033	-0.418	1.228	-1.201	-4.641	0.012
13	A	140	GLY	0	0.047	0.036	2.636	0.963	4.626	5.353	-3.426	-5.591	0.013
14	A	141	LYS	1	0.908	0.938	3.599	-10.112	-11.114	0.107	2.375	-1.480	0.003
15	A	142	GLY	0	0.063	0.028	3.724	-0.531	-0.095	0.007	-0.123	-0.320	-0.001
16	A	143	LYS	1	0.917	0.964	3.894	-3.249	-3.119	-0.001	-0.012	-0.118	0.000
17	A	144	PHE	0	0.106	0.070	5.389	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.036	0.024	7.916	-0.274	-0.274	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.079	-0.042	4.896	-0.237	-0.237	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.030	0.019	2.289	-3.682	-1.938	2.384	-0.878	-3.249	0.002
21	A	148	TYR	0	-0.006	-0.003	4.475	1.689	1.865	-0.001	-0.017	-0.158	0.000
22	A	149	LEU	0	0.009	0.017	5.471	-0.362	-0.362	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.005	-0.004	7.624	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.914	0.958	9.442	0.130	0.130	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.780	-0.838	12.088	-0.453	-0.453	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.910	0.943	14.234	0.055	0.055	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.031	0.003	17.820	0.035	0.035	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.076	-0.091	15.652	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.900	0.941	15.708	0.442	0.442	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.010	0.017	8.658	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.010	-0.003	7.699	0.101	0.101	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.044	-0.029	5.727	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.008	0.004	2.919	-0.109	1.275	0.535	-0.493	-1.426	0.003
34	A	161	LEU	0	0.041	0.013	4.832	-1.226	-1.107	-0.001	-0.008	-0.111	0.000
35	A	162	LYS	1	0.898	0.977	4.323	-0.396	-0.113	0.000	-0.017	-0.266	0.000
36	A	163	VAL	0	-0.003	-0.012	6.122	-0.278	-0.278	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.000	-0.001	8.546	0.323	0.323	0.000	0.000	0.000	0.000
38	A	165	PHE	0	-0.012	-0.033	11.027	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.941	0.986	14.270	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.036	0.032	16.986	0.029	0.029	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.050	-0.052	11.999	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.013	-0.012	12.062	0.064	0.064	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.832	-0.937	16.204	0.122	0.122	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.946	0.975	19.698	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.051	-0.008	16.315	0.029	0.029	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.003	-0.001	18.341	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.044	-0.024	14.678	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.921	-0.947	17.583	0.059	0.059	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.052	-0.027	17.941	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.012	-0.030	15.364	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.086	0.049	11.470	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.939	0.973	14.408	0.089	0.089	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.955	0.975	16.701	0.166	0.166	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.840	-0.918	12.354	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.024	-0.015	10.967	-0.175	-0.175	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.971	-0.983	12.991	-0.666	-0.666	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.007	-0.005	14.942	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.032	0.007	7.827	0.043	0.043	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.095	-0.039	12.426	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.028	-0.002	13.484	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.032	-0.004	12.673	0.081	0.081	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.857	0.906	13.043	0.952	0.952	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.069	0.037	12.851	0.058	0.058	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.005	0.005	11.883	-0.242	-0.242	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.006	0.001	11.251	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.031	-0.005	9.396	0.115	0.115	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.023	0.000	2.575	-1.510	-0.403	0.903	-0.441	-1.569	-0.002
68	A	195	ARG	1	0.933	0.971	6.707	2.473	2.473	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.007	-0.001	6.421	-1.158	-1.158	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.026	-0.019	6.851	0.366	0.366	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.029	0.013	9.843	0.327	0.327	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.019	-0.008	9.993	-0.174	-0.174	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.018	-0.012	11.822	0.059	0.059	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.022	0.000	14.017	0.060	0.060	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.756	-0.870	16.700	0.187	0.187	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.008	-0.001	19.187	0.004	0.004	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.005	0.000	18.602	0.020	0.020	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.860	0.937	13.777	-0.537	-0.537	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.011	0.011	12.068	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.013	-0.010	10.300	0.207	0.207	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.006	0.001	6.547	-0.089	-0.089	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.001	0.003	6.665	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.005	-0.006	2.750	-0.804	0.097	0.440	-0.275	-1.065	-0.002
84	A	211	GLU	-1	-0.770	-0.884	4.267	-3.056	-2.479	0.000	-0.334	-0.243	-0.001
85	A	212	TYR	0	-0.034	-0.012	1.881	-25.213	-21.924	11.180	-6.551	-7.918	-0.043
86	A	213	ALA	0	0.054	0.002	1.714	-3.065	-21.258	30.742	-7.930	-4.619	0.033
87	A	214	PRO	0	-0.017	-0.027	1.974	-23.923	-21.644	7.652	-4.095	-5.837	-0.067
88	A	215	LEU	0	0.012	0.014	2.751	-5.663	-2.932	0.519	-1.411	-1.838	-0.019
89	A	216	GLY	0	-0.058	-0.010	2.744	0.301	2.008	4.537	-2.535	-3.709	-0.001
90	A	217	THR	0	0.004	-0.010	2.697	-0.308	-0.515	0.772	2.529	-3.094	-0.001
91	A	218	VAL	0	0.104	0.040	5.391	-0.208	-0.025	-0.001	-0.012	-0.170	0.000
92	A	219	TYR	0	0.033	0.020	5.807	0.148	0.148	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.868	0.923	4.956	-2.321	-2.321	0.000	0.000	0.000	0.000
94	A	221	GLU	-1	-0.836	-0.928	7.246	-0.814	-0.814	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.044	0.036	9.481	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	223	GLN	0	0.002	-0.009	9.121	0.322	0.322	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.820	0.919	5.923	-0.298	-0.298	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.039	0.014	11.954	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.065	0.002	14.715	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.932	0.952	16.731	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.044	-0.017	12.205	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.861	-0.942	18.257	-0.245	-0.245	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.838	-0.938	21.157	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.042	0.030	22.096	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.917	0.969	13.072	0.644	0.644	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.023	-0.009	18.484	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.029	0.026	19.697	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.053	0.044	17.623	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.046	-0.027	12.644	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.018	-0.007	17.172	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.025	0.007	19.449	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.867	-0.952	14.990	-1.105	-1.105	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.020	-0.023	13.331	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.048	0.025	16.219	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.011	0.013	18.418	0.060	0.060	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.031	-0.012	13.983	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.022	0.003	15.706	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.011	-0.021	17.978	0.052	0.052	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.044	-0.021	16.073	0.006	0.006	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.040	-0.002	15.479	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.045	0.029	18.400	0.016	0.016	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.052	-0.025	21.870	0.019	0.019	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.851	0.928	20.003	0.653	0.653	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.939	0.957	21.591	0.271	0.271	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.021	0.010	16.272	0.031	0.031	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.001	-0.009	19.438	0.002	0.002	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.045	-0.049	11.373	0.058	0.058	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.840	0.925	11.737	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.694	-0.847	14.332	0.304	0.304	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.037	0.015	12.207	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.857	0.955	9.365	-0.768	-0.768	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.081	0.049	9.531	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.902	-0.965	5.235	1.463	1.463	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.167	-0.085	5.026	0.462	0.675	-0.001	-0.007	-0.205	0.000
135	A	262	LEU	0	0.069	0.049	7.370	-0.713	-0.713	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.031	-0.005	2.596	-3.504	-0.552	3.390	-1.035	-5.307	0.001
137	A	264	LEU	0	0.047	0.027	5.694	0.255	0.255	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.006	-0.001	5.835	-1.477	-1.477	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.019	-0.028	7.849	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.055	-0.016	9.292	0.097	0.097	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.015	-0.005	10.219	0.226	0.226	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.812	-0.898	11.109	-1.868	-1.868	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.011	0.004	10.096	-0.341	-0.341	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.796	0.890	6.798	2.409	2.409	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.027	0.007	7.816	0.071	0.071	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.014	-0.015	3.480	-0.841	-0.606	0.005	-0.047	-0.193	0.000
147	A	274	ASP	-1	-0.886	-0.917	5.132	-0.625	-0.525	-0.001	-0.002	-0.097	0.000
148	A	275	PHE	0	-0.049	-0.040	5.236	-0.337	-0.337	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.006	0.009	9.822	0.229	0.229	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.025	0.021	10.083	0.076	0.076	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.111	-0.073	15.383	0.091	0.091	0.000	0.000	0.000	0.000
152	A	279	VAL	0	0.077	0.035	19.098	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.002	0.001	22.012	0.025	0.025	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.078	0.060	22.911	0.006	0.006	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.071	0.023	23.281	0.015	0.015	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.051	-0.001	20.654	0.041	0.041	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.068	0.017	19.977	0.038	0.038	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.888	0.936	20.925	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.871	0.926	19.788	0.095	0.095	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.048	0.051	15.858	0.065	0.065	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.029	-0.016	17.868	0.026	0.026	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.026	0.010	16.178	0.020	0.020	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.096	-0.029	14.104	0.099	0.099	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.019	-0.015	14.393	0.012	0.012	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.064	-0.049	12.456	0.075	0.075	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.024	-0.002	15.073	0.011	0.011	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.845	-0.914	15.117	0.554	0.554	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.071	-0.063	12.456	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.105	-0.049	16.941	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.031	0.022	19.540	0.007	0.007	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.082	0.034	23.008	0.020	0.020	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.765	-0.878	26.061	0.019	0.019	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.036	-0.001	19.742	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.005	0.005	22.467	0.029	0.029	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.807	-0.853	25.143	0.118	0.118	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.026	-0.016	29.005	0.004	0.004	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.769	0.881	23.140	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	305	MET	0	0.001	0.019	27.658	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.027	-0.026	20.209	0.026	0.026	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.878	-0.950	25.039	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.897	-0.958	23.678	-0.203	-0.203	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.819	0.894	23.441	0.136	0.136	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.004	0.013	20.496	0.025	0.025	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.785	-0.903	18.945	-0.286	-0.286	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.013	-0.014	20.449	0.003	0.003	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.024	0.023	20.912	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.018	-0.006	17.750	0.052	0.052	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.004	0.002	18.197	0.024	0.024	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.035	0.038	20.432	0.008	0.008	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.035	-0.017	17.136	0.023	0.023	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.021	0.001	13.673	0.044	0.044	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.075	-0.027	17.385	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.001	-0.012	20.122	0.002	0.002	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.826	-0.918	13.858	0.589	0.589	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.005	0.000	13.347	0.026	0.026	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.027	0.029	17.312	0.000	0.000	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.092	-0.055	20.259	0.004	0.004	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.004	0.004	16.764	0.023	0.023	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.898	0.957	16.343	-0.301	-0.301	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.031	0.027	15.420	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.003	0.004	18.064	0.014	0.014	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.020	-0.036	20.657	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.853	-0.917	16.627	0.638	0.638	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.045	-0.026	19.968	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.014	-0.006	20.400	0.082	0.082	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.034	-0.010	21.493	0.024	0.024	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.046	0.023	19.901	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.030	-0.003	22.043	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.811	-0.917	25.279	0.252	0.252	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.033	0.026	19.659	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.020	0.002	22.978	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.843	0.911	24.848	-0.259	-0.259	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.871	0.942	24.614	-0.293	-0.293	0.000	0.000	0.000	0.000
214	A	341	ILE	0	-0.001	0.015	20.686	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.062	-0.064	25.240	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.882	0.930	28.287	-0.185	-0.185	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.024	-0.004	27.300	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.938	-0.971	28.217	0.175	0.175	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.022	-0.003	25.592	0.029	0.029	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.003	0.000	27.229	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.038	0.016	26.337	0.017	0.017	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.020	0.013	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.852	-0.942	28.161	0.057	0.057	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.104	-0.041	23.494	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.015	0.006	25.655	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.044	0.025	28.280	0.008	0.008	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.910	-0.968	29.916	-0.064	-0.064	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.052	0.033	31.170	0.000	0.000	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.056	0.027	25.917	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.833	0.898	27.626	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.807	-0.883	29.581	-0.075	-0.075	0.000	0.000	0.000	0.000
232	A	359	LEU	0	-0.001	0.012	25.399	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.016	-0.019	23.935	0.003	0.003	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.035	-0.058	26.631	0.017	0.017	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.785	0.906	29.665	0.096	0.096	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.010	-0.011	24.222	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.039	0.003	22.861	0.004	0.004	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.928	0.973	26.891	0.031	0.031	0.000	0.000	0.000	0.000
239	A	366	HIS	0	-0.017	-0.017	28.996	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.007	-0.016	30.126	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.087	0.035	28.707	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.037	-0.017	30.071	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.032	-0.004	32.465	0.001	0.001	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.736	0.868	25.785	0.026	0.026	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.063	0.044	27.934	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.029	-0.018	27.879	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.026	0.002	21.374	0.006	0.006	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.876	0.913	25.182	0.258	0.258	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.834	-0.914	27.606	-0.171	-0.171	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.024	-0.003	23.835	0.014	0.014	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.028	-0.019	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.880	-0.917	26.149	-0.269	-0.269	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.006	0.007	28.723	0.006	0.006	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.027	0.006	30.193	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	382	TRP	0	0.015	0.005	23.480	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.009	0.025	24.425	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.061	-0.030	26.900	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.035	-0.010	29.046	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.092	-0.071	25.679	0.007	0.007	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.960	-0.973	23.184	-0.489	-0.489	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:501:P9J)