FMO DATABASE

FMODB ID: P22RP

Calculation Name: 3H0Z-C-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-n-(2-chlorophenyl)benzamide

ligand 3-letter code: 45B

PDB ID: 3H0Z

Chain ID: C

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	-3776413.609518
FMO2-HF: Nuclear repulsion	3669527.879135
FMO2-HF: Total energy	-106885.730383
FMO2-MP2: Total energy	-107201.037218

3D Structure

Snapshot

Ligand structure

45B

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.
-112.660	-63.252	53.547	-26.178	-76.773	0.015

Interactive mode: IFIE and PIEDA for fragment #261(C:1:45B)

Summations of interaction energy for fragment #261(C:1:45B)

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.
-112.66	-63.252	53.547	-26.178	-76.773	-0.015

Interaction energy analysis for fragmet #261(C:1:45B)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.003

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	C	128	TRP	1	0.787	0.888	14.429	0.045	0.045	0.000	0.000	0.000	0.000
2	C	129	ALA	0	0.082	0.031	16.902	-0.028	-0.028	0.000	0.000	0.000	0.000
3	C	130	LEU	0	-0.008	-0.009	14.224	0.022	0.022	0.000	0.000	0.000	0.000
4	C	131	GLU	-1	-0.951	-0.977	15.560	0.436	0.436	0.000	0.000	0.000	0.000
5	C	132	ASP	-1	-0.820	-0.888	15.817	0.162	0.162	0.000	0.000	0.000	0.000
6	C	133	PHE	0	-0.064	-0.052	10.985	-0.045	-0.045	0.000	0.000	0.000	0.000
7	C	134	GLU	-1	-0.936	-0.962	13.745	0.837	0.837	0.000	0.000	0.000	0.000
8	C	135	ILE	0	-0.021	-0.018	11.251	0.080	0.080	0.000	0.000	0.000	0.000
9	C	136	GLY	0	0.018	0.006	10.683	-0.090	-0.090	0.000	0.000	0.000	0.000
10	C	137	ARG	1	0.947	0.964	2.766	-4.775	-3.323	0.097	-0.344	-1.204	0.003
11	C	138	PRO	0	-0.008	-0.023	7.510	0.146	0.146	0.000	0.000	0.000	0.000
12	C	139	LEU	0	-0.070	-0.026	2.797	-6.679	-1.457	2.948	-1.847	-6.322	0.027
13	C	140	GLY	0	0.040	0.019	2.079	-1.864	1.028	2.399	-2.434	-2.857	0.011
14	C	141	LYS	1	0.917	0.963	3.098	-7.133	-7.775	-0.010	1.156	-0.503	0.000
15	C	142	GLY	0	0.079	0.033	4.045	1.388	1.891	0.005	-0.084	-0.424	0.000
16	C	143	LYS	1	0.899	0.960	5.319	0.416	0.482	-0.001	-0.002	-0.063	0.000
17	C	144	PHE	0	-0.001	0.007	7.158	0.126	0.126	0.000	0.000	0.000	0.000
18	C	145	GLY	0	0.049	0.010	7.684	0.032	0.032	0.000	0.000	0.000	0.000
19	C	146	ASN	0	-0.047	-0.011	6.732	0.910	0.910	0.000	0.000	0.000	0.000
20	C	147	VAL	0	0.008	0.015	2.086	-3.486	-4.068	9.653	-2.194	-6.877	0.011
21	C	148	TYR	0	0.007	-0.005	5.075	1.116	1.371	-0.001	-0.006	-0.248	0.000
22	C	149	LEU	0	0.008	0.017	5.728	-0.219	-0.219	0.000	0.000	0.000	0.000
23	C	150	ALA	0	-0.001	0.006	7.153	-0.226	-0.226	0.000	0.000	0.000	0.000
24	C	151	ARG	1	0.956	0.981	8.886	-1.009	-1.009	0.000	0.000	0.000	0.000
25	C	152	GLU	-1	-0.848	-0.905	11.355	0.189	0.189	0.000	0.000	0.000	0.000
26	C	153	LYS	1	0.943	0.970	13.567	-0.560	-0.560	0.000	0.000	0.000	0.000
27	C	154	GLN	0	0.025	0.032	17.146	0.042	0.042	0.000	0.000	0.000	0.000
28	C	155	SER	0	-0.040	-0.029	14.854	-0.008	-0.008	0.000	0.000	0.000	0.000
29	C	156	LYS	1	0.931	0.960	15.221	-0.388	-0.388	0.000	0.000	0.000	0.000
30	C	157	PHE	0	0.033	0.023	9.485	0.065	0.065	0.000	0.000	0.000	0.000
31	C	158	ILE	0	-0.019	-0.020	7.077	0.155	0.155	0.000	0.000	0.000	0.000
32	C	159	LEU	0	-0.012	-0.003	6.041	-0.362	-0.362	0.000	0.000	0.000	0.000
33	C	160	ALA	0	-0.012	-0.008	2.132	0.417	-0.046	3.488	-1.219	-1.807	0.003
34	C	161	LEU	0	0.005	0.009	4.077	-0.914	-0.757	-0.001	-0.028	-0.128	0.000
35	C	162	LYS	1	0.940	0.975	3.722	4.329	4.855	0.000	-0.046	-0.479	0.000
36	C	163	VAL	0	0.003	-0.007	6.304	-0.436	-0.436	0.000	0.000	0.000	0.000
37	C	164	LEU	0	-0.003	0.008	9.531	0.187	0.187	0.000	0.000	0.000	0.000
38	C	165	PHE	0	0.053	0.012	11.942	-0.021	-0.021	0.000	0.000	0.000	0.000
39	C	166	LYS	1	1.015	1.000	15.501	-0.039	-0.039	0.000	0.000	0.000	0.000
40	C	167	ALA	0	0.051	0.035	18.124	-0.051	-0.051	0.000	0.000	0.000	0.000
41	C	168	GLN	0	-0.053	-0.034	12.736	0.034	0.034	0.000	0.000	0.000	0.000
42	C	169	LEU	0	-0.019	-0.012	14.824	-0.080	-0.080	0.000	0.000	0.000	0.000
43	C	170	GLU	-1	-0.898	-0.936	16.837	-0.207	-0.207	0.000	0.000	0.000	0.000
44	C	171	LYS	1	0.919	0.952	19.018	0.084	0.084	0.000	0.000	0.000	0.000
45	C	172	ALA	0	-0.025	-0.027	15.318	-0.032	-0.032	0.000	0.000	0.000	0.000
46	C	173	GLY	0	0.044	0.020	17.196	-0.081	-0.081	0.000	0.000	0.000	0.000
47	C	174	VAL	0	-0.003	-0.002	14.949	0.026	0.026	0.000	0.000	0.000	0.000
48	C	175	GLU	-1	-0.914	-0.963	17.005	-0.337	-0.337	0.000	0.000	0.000	0.000
49	C	176	HIS	0	-0.027	-0.036	18.256	-0.033	-0.033	0.000	0.000	0.000	0.000
50	C	177	GLN	0	0.008	0.011	17.093	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	178	LEU	0	0.069	0.049	11.016	-0.081	-0.081	0.000	0.000	0.000	0.000
52	C	179	ARG	1	0.919	0.948	14.368	0.362	0.362	0.000	0.000	0.000	0.000
53	C	180	ARG	1	0.983	1.007	16.750	0.698	0.698	0.000	0.000	0.000	0.000
54	C	181	GLU	-1	-0.900	-0.961	13.128	-1.560	-1.560	0.000	0.000	0.000	0.000
55	C	182	VAL	0	-0.014	-0.010	11.016	-0.090	-0.090	0.000	0.000	0.000	0.000
56	C	183	GLU	-1	-0.929	-0.958	13.348	-0.612	-0.612	0.000	0.000	0.000	0.000
57	C	184	ILE	0	-0.004	0.008	15.539	0.014	0.014	0.000	0.000	0.000	0.000
58	C	185	GLN	0	0.009	-0.026	9.497	-0.070	-0.070	0.000	0.000	0.000	0.000
59	C	186	SER	0	-0.078	-0.023	12.333	-0.028	-0.028	0.000	0.000	0.000	0.000
60	C	187	HIS	0	-0.073	-0.040	13.749	0.078	0.078	0.000	0.000	0.000	0.000
61	C	188	LEU	0	-0.050	-0.007	13.138	0.073	0.073	0.000	0.000	0.000	0.000
62	C	189	ARG	1	0.900	0.942	13.701	0.747	0.747	0.000	0.000	0.000	0.000
63	C	190	HIS	0	0.066	0.017	13.606	0.023	0.023	0.000	0.000	0.000	0.000
64	C	191	PRO	0	0.030	0.023	12.854	-0.167	-0.167	0.000	0.000	0.000	0.000
65	C	192	ASN	0	-0.009	-0.005	12.127	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	193	ILE	0	-0.020	-0.015	10.250	-0.119	-0.119	0.000	0.000	0.000	0.000
67	C	194	LEU	0	-0.031	-0.008	3.269	-1.389	-0.103	0.392	-0.294	-1.385	0.001
68	C	195	ARG	1	0.967	0.989	7.305	1.381	1.381	0.000	0.000	0.000	0.000
69	C	196	LEU	0	0.017	0.011	6.689	-0.271	-0.271	0.000	0.000	0.000	0.000
70	C	197	TYR	0	-0.046	-0.035	7.378	0.166	0.166	0.000	0.000	0.000	0.000
71	C	198	GLY	0	0.038	0.012	10.396	0.107	0.107	0.000	0.000	0.000	0.000
72	C	199	TYR	0	-0.027	-0.020	10.712	-0.028	-0.028	0.000	0.000	0.000	0.000
73	C	200	PHE	0	-0.008	0.003	12.090	0.010	0.010	0.000	0.000	0.000	0.000
74	C	201	HIS	0	-0.009	-0.013	14.407	0.039	0.039	0.000	0.000	0.000	0.000
75	C	202	ASP	-1	-0.724	-0.791	16.909	0.421	0.421	0.000	0.000	0.000	0.000
76	C	203	ALA	0	0.011	0.000	19.386	-0.045	-0.045	0.000	0.000	0.000	0.000
77	C	204	THR	0	-0.073	-0.044	20.243	-0.019	-0.019	0.000	0.000	0.000	0.000
78	C	205	ARG	1	0.913	0.956	14.888	-0.794	-0.794	0.000	0.000	0.000	0.000
79	C	206	VAL	0	-0.016	0.003	12.564	-0.058	-0.058	0.000	0.000	0.000	0.000
80	C	207	TYR	0	-0.074	-0.096	10.558	0.156	0.156	0.000	0.000	0.000	0.000
81	C	208	LEU	0	-0.009	-0.008	6.874	-0.205	-0.205	0.000	0.000	0.000	0.000
82	C	209	ILE	0	0.001	0.009	7.245	0.317	0.317	0.000	0.000	0.000	0.000
83	C	210	LEU	0	0.007	0.000	2.943	-1.480	-0.052	0.205	-0.507	-1.126	0.002
84	C	211	GLU	-1	-0.792	-0.891	4.453	-2.253	-1.873	0.000	-0.054	-0.326	0.000
85	C	212	TYR	0	-0.037	-0.014	2.612	-10.354	-4.545	1.786	-2.819	-4.776	-0.010
86	C	213	ALA	0	0.044	0.024	2.312	-4.835	-1.778	2.085	-1.451	-3.690	0.014
87	C	214	PRO	0	-0.016	-0.029	2.240	-11.296	-8.545	3.807	-2.777	-3.781	-0.039
88	C	215	LEU	0	-0.031	-0.009	3.079	-3.310	-0.265	0.205	-1.044	-2.206	-0.008
89	C	216	GLY	0	-0.018	0.003	2.379	-7.045	-3.226	8.787	-5.492	-7.114	-0.006
90	C	217	THR	0	-0.004	-0.009	2.534	-6.132	-5.054	3.597	2.790	-7.465	0.010
91	C	218	VAL	0	0.063	0.011	4.628	-0.390	0.004	0.000	-0.032	-0.362	0.000
92	C	219	TYR	0	0.009	0.004	3.116	-2.729	-0.404	1.814	-0.868	-3.270	-0.009
93	C	220	ARG	1	0.904	0.956	2.198	-8.518	-6.495	1.959	-0.912	-3.070	0.008
94	C	221	GLU	-1	-0.862	-0.956	4.323	-6.024	-5.674	0.000	-0.048	-0.301	0.000
95	C	222	LEU	0	0.052	0.037	6.091	-0.310	-0.310	0.000	0.000	0.000	0.000
96	C	223	GLN	0	-0.036	-0.012	5.607	-0.359	-0.359	0.000	0.000	0.000	0.000
97	C	224	LYS	1	0.818	0.913	2.715	2.065	2.831	0.218	-0.186	-0.798	0.001
98	C	225	LEU	0	0.008	0.007	8.269	-0.039	-0.039	0.000	0.000	0.000	0.000
99	C	226	SER	0	-0.054	0.006	11.248	-0.025	-0.025	0.000	0.000	0.000	0.000
100	C	227	LYS	1	0.920	0.951	13.347	0.210	0.210	0.000	0.000	0.000	0.000
101	C	228	PHE	0	-0.033	-0.029	9.333	-0.043	-0.043	0.000	0.000	0.000	0.000
102	C	229	ASP	-1	-0.836	-0.909	14.949	-0.548	-0.548	0.000	0.000	0.000	0.000
103	C	230	GLU	-1	-0.786	-0.895	17.658	-0.457	-0.457	0.000	0.000	0.000	0.000
104	C	231	GLN	0	0.079	0.048	17.886	-0.029	-0.029	0.000	0.000	0.000	0.000
105	C	232	ARG	1	0.883	0.964	8.526	1.176	1.176	0.000	0.000	0.000	0.000
106	C	233	THR	0	-0.047	-0.043	15.554	-0.080	-0.080	0.000	0.000	0.000	0.000
107	C	234	ALA	0	-0.007	-0.002	17.186	-0.073	-0.073	0.000	0.000	0.000	0.000
108	C	235	THR	0	0.056	0.041	15.902	-0.036	-0.036	0.000	0.000	0.000	0.000
109	C	236	TYR	0	-0.029	-0.019	9.556	0.001	0.001	0.000	0.000	0.000	0.000
110	C	237	ILE	0	-0.020	-0.016	15.758	-0.114	-0.114	0.000	0.000	0.000	0.000
111	C	238	THR	0	0.033	0.010	18.324	-0.029	-0.029	0.000	0.000	0.000	0.000
112	C	239	GLU	-1	-0.859	-0.935	14.405	-1.422	-1.422	0.000	0.000	0.000	0.000
113	C	240	LEU	0	-0.012	-0.020	12.094	-0.108	-0.108	0.000	0.000	0.000	0.000
114	C	241	ALA	0	0.015	0.017	15.229	-0.038	-0.038	0.000	0.000	0.000	0.000
115	C	242	ASN	0	0.016	-0.002	18.659	0.076	0.076	0.000	0.000	0.000	0.000
116	C	243	ALA	0	-0.001	0.011	13.953	0.035	0.035	0.000	0.000	0.000	0.000
117	C	244	LEU	0	0.041	0.020	14.150	0.017	0.017	0.000	0.000	0.000	0.000
118	C	245	SER	0	0.012	0.006	16.862	0.105	0.105	0.000	0.000	0.000	0.000
119	C	246	TYR	0	-0.010	-0.005	16.541	0.082	0.082	0.000	0.000	0.000	0.000
120	C	247	CYS	0	-0.027	0.005	15.076	0.011	0.011	0.000	0.000	0.000	0.000
121	C	248	HIS	0	0.003	0.009	17.835	0.122	0.122	0.000	0.000	0.000	0.000
122	C	249	SER	0	-0.101	-0.066	20.834	0.083	0.083	0.000	0.000	0.000	0.000
123	C	250	LYS	1	0.886	0.938	19.435	0.870	0.870	0.000	0.000	0.000	0.000
124	C	251	ARG	1	0.872	0.947	20.636	0.701	0.701	0.000	0.000	0.000	0.000
125	C	252	VAL	0	0.005	-0.002	14.978	0.001	0.001	0.000	0.000	0.000	0.000
126	C	253	ILE	0	0.005	0.002	17.259	-0.007	-0.007	0.000	0.000	0.000	0.000
127	C	254	HIS	0	-0.033	-0.005	11.143	-0.076	-0.076	0.000	0.000	0.000	0.000
128	C	255	ARG	1	0.969	0.990	12.036	1.828	1.828	0.000	0.000	0.000	0.000
129	C	256	ASP	-1	-0.919	-0.994	10.528	-2.168	-2.168	0.000	0.000	0.000	0.000
130	C	257	ILE	0	0.018	0.019	9.623	-0.352	-0.352	0.000	0.000	0.000	0.000
131	C	258	LYS	1	0.987	1.018	6.628	3.332	3.332	0.000	0.000	0.000	0.000
132	C	259	PRO	0	0.093	0.044	6.655	-0.750	-0.750	0.000	0.000	0.000	0.000
133	C	260	GLU	-1	-0.959	-0.984	2.144	-5.270	-2.796	3.102	-1.257	-4.318	0.002
134	C	261	ASN	0	-0.108	-0.072	2.462	-14.744	-10.143	2.099	-2.885	-3.816	-0.041
135	C	262	LEU	0	0.017	0.038	4.583	0.014	0.237	-0.001	-0.016	-0.206	0.000
136	C	263	LEU	0	-0.035	-0.028	2.706	-3.036	0.581	4.912	-1.171	-7.358	0.005
137	C	264	LEU	0	0.041	0.029	5.320	-0.223	-0.223	0.000	0.000	0.000	0.000
138	C	265	GLY	0	0.008	0.002	5.707	-1.150	-1.150	0.000	0.000	0.000	0.000
139	C	266	SER	0	-0.013	-0.031	7.731	-0.130	-0.130	0.000	0.000	0.000	0.000
140	C	267	ALA	0	-0.056	-0.017	9.088	0.162	0.162	0.000	0.000	0.000	0.000
141	C	268	GLY	0	-0.005	0.007	8.480	0.147	0.147	0.000	0.000	0.000	0.000
142	C	269	GLU	-1	-0.868	-0.929	9.536	-1.825	-1.825	0.000	0.000	0.000	0.000
143	C	270	LEU	0	0.007	0.003	9.976	-0.343	-0.343	0.000	0.000	0.000	0.000
144	C	271	LYS	1	0.804	0.889	7.635	2.244	2.244	0.000	0.000	0.000	0.000
145	C	272	ILE	0	0.009	0.010	7.837	-0.395	-0.395	0.000	0.000	0.000	0.000
146	C	273	ALA	0	0.026	0.011	3.675	-0.278	0.103	0.003	-0.063	-0.321	0.000
147	C	274	ASP	-1	-0.904	-0.949	4.311	-5.988	-5.773	0.000	-0.044	-0.172	0.000
148	C	275	PHE	0	-0.013	-0.013	5.367	1.033	1.033	0.000	0.000	0.000	0.000
149	C	276	GLY	0	-0.035	-0.028	6.992	0.085	0.085	0.000	0.000	0.000	0.000
150	C	277	TRP	0	0.051	0.034	8.328	0.239	0.239	0.000	0.000	0.000	0.000
151	C	278	SER	0	-0.040	-0.041	10.530	-0.037	-0.037	0.000	0.000	0.000	0.000
152	C	279	VAL	0	-0.047	0.034	12.698	0.052	0.052	0.000	0.000	0.000	0.000
153	C	280	HIS	0	0.008	-0.029	15.316	0.012	0.012	0.000	0.000	0.000	0.000
154	C	281	ALA	0	0.048	0.048	18.105	0.036	0.036	0.000	0.000	0.000	0.000
155	C	282	PRO	0	0.036	0.004	21.019	0.010	0.010	0.000	0.000	0.000	0.000
156	C	283	SER	0	0.037	0.030	22.051	0.002	0.002	0.000	0.000	0.000	0.000
157	C	284	SER	0	-0.026	-0.001	19.954	0.032	0.032	0.000	0.000	0.000	0.000
158	C	285	ARG	1	0.998	0.999	18.430	0.425	0.425	0.000	0.000	0.000	0.000
159	C	286	ARG	1	0.961	0.994	11.814	0.396	0.396	0.000	0.000	0.000	0.000
160	C	287	THR	0	-0.054	-0.047	14.838	-0.060	-0.060	0.000	0.000	0.000	0.000
161	C	288	THR	0	0.036	0.011	14.746	-0.092	-0.092	0.000	0.000	0.000	0.000
162	C	289	LEU	0	-0.014	-0.003	12.498	-0.056	-0.056	0.000	0.000	0.000	0.000
163	C	290	CYS	0	-0.077	-0.051	10.368	-0.058	-0.058	0.000	0.000	0.000	0.000
164	C	291	GLY	0	0.018	0.011	10.436	-0.236	-0.236	0.000	0.000	0.000	0.000
165	C	292	THR	0	-0.083	-0.041	8.744	0.026	0.026	0.000	0.000	0.000	0.000
166	C	293	LEU	0	0.033	0.002	11.961	-0.137	-0.137	0.000	0.000	0.000	0.000
167	C	294	ASP	-1	-0.887	-0.916	12.014	-1.069	-1.069	0.000	0.000	0.000	0.000
168	C	295	TYR	0	-0.064	-0.097	9.483	-0.050	-0.050	0.000	0.000	0.000	0.000
169	C	296	LEU	0	-0.047	-0.008	14.154	-0.014	-0.014	0.000	0.000	0.000	0.000
170	C	297	PRO	0	0.001	0.016	16.587	0.083	0.083	0.000	0.000	0.000	0.000
171	C	298	PRO	0	0.036	-0.012	19.998	0.009	0.009	0.000	0.000	0.000	0.000
172	C	299	GLU	-1	-0.792	-0.908	23.128	-0.771	-0.771	0.000	0.000	0.000	0.000
173	C	300	MET	0	-0.033	-0.007	18.416	-0.018	-0.018	0.000	0.000	0.000	0.000
174	C	301	ILE	0	-0.039	-0.010	18.775	0.036	0.036	0.000	0.000	0.000	0.000
175	C	302	GLU	-1	-0.860	-0.912	21.397	-0.504	-0.504	0.000	0.000	0.000	0.000
176	C	303	GLY	0	-0.047	-0.012	24.199	0.046	0.046	0.000	0.000	0.000	0.000
177	C	304	ARG	1	0.905	0.958	25.756	0.537	0.537	0.000	0.000	0.000	0.000
178	C	305	MET	0	-0.029	-0.012	25.658	-0.037	-0.037	0.000	0.000	0.000	0.000
179	C	306	HIS	0	-0.006	-0.011	19.910	0.019	0.019	0.000	0.000	0.000	0.000
180	C	307	ASP	-1	-0.828	-0.912	23.159	-0.674	-0.674	0.000	0.000	0.000	0.000
181	C	308	GLU	-1	-0.915	-0.975	20.860	-0.810	-0.810	0.000	0.000	0.000	0.000
182	C	309	LYS	1	0.882	0.951	20.605	0.602	0.602	0.000	0.000	0.000	0.000
183	C	310	VAL	0	0.009	0.012	17.766	0.016	0.016	0.000	0.000	0.000	0.000
184	C	311	ASP	-1	-0.780	-0.913	15.822	-1.541	-1.541	0.000	0.000	0.000	0.000
185	C	312	LEU	0	-0.079	-0.036	17.950	-0.025	-0.025	0.000	0.000	0.000	0.000
186	C	313	TRP	0	0.023	0.014	17.815	0.078	0.078	0.000	0.000	0.000	0.000
187	C	314	SER	0	-0.007	-0.010	14.550	-0.031	-0.031	0.000	0.000	0.000	0.000
188	C	315	LEU	0	0.004	0.001	15.621	-0.030	-0.030	0.000	0.000	0.000	0.000
189	C	316	GLY	0	0.005	0.005	17.428	0.060	0.060	0.000	0.000	0.000	0.000
190	C	317	VAL	0	-0.013	-0.010	14.515	0.068	0.068	0.000	0.000	0.000	0.000
191	C	318	LEU	0	0.007	-0.005	10.877	0.055	0.055	0.000	0.000	0.000	0.000
192	C	319	CYS	0	-0.022	0.004	14.876	0.109	0.109	0.000	0.000	0.000	0.000
193	C	320	TYR	0	-0.021	-0.032	17.237	0.076	0.076	0.000	0.000	0.000	0.000
194	C	321	GLU	-1	-0.813	-0.873	10.266	-0.924	-0.924	0.000	0.000	0.000	0.000
195	C	322	PHE	0	-0.036	-0.018	11.159	0.093	0.093	0.000	0.000	0.000	0.000
196	C	323	LEU	0	0.013	0.019	14.937	0.075	0.075	0.000	0.000	0.000	0.000
197	C	324	VAL	0	-0.059	-0.042	17.209	0.065	0.065	0.000	0.000	0.000	0.000
198	C	325	GLY	0	0.006	0.006	13.840	0.055	0.055	0.000	0.000	0.000	0.000
199	C	326	LYS	1	0.916	0.972	12.703	0.382	0.382	0.000	0.000	0.000	0.000
200	C	327	PRO	0	0.067	0.029	11.993	0.019	0.019	0.000	0.000	0.000	0.000
201	C	328	PRO	0	-0.001	0.001	14.856	0.059	0.059	0.000	0.000	0.000	0.000
202	C	329	PHE	0	-0.018	-0.029	17.390	0.062	0.062	0.000	0.000	0.000	0.000
203	C	330	GLU	-1	-0.915	-0.939	12.944	-0.545	-0.545	0.000	0.000	0.000	0.000
204	C	331	ALA	0	-0.031	-0.032	16.017	0.083	0.083	0.000	0.000	0.000	0.000
205	C	332	ASN	0	-0.013	-0.003	16.263	0.010	0.010	0.000	0.000	0.000	0.000
206	C	333	THR	0	-0.006	-0.033	17.408	-0.015	-0.015	0.000	0.000	0.000	0.000
207	C	334	TYR	0	0.033	-0.004	16.177	-0.021	-0.021	0.000	0.000	0.000	0.000
208	C	335	GLN	0	-0.055	-0.042	18.428	-0.003	-0.003	0.000	0.000	0.000	0.000
209	C	336	GLU	-1	-0.807	-0.872	20.870	-0.364	-0.364	0.000	0.000	0.000	0.000
210	C	337	THR	0	0.045	0.034	15.956	0.004	0.004	0.000	0.000	0.000	0.000
211	C	338	TYR	0	0.030	0.020	19.158	-0.020	-0.020	0.000	0.000	0.000	0.000
212	C	339	LYS	1	0.906	0.955	21.270	0.345	0.345	0.000	0.000	0.000	0.000
213	C	340	ARG	1	0.933	0.974	19.823	0.471	0.471	0.000	0.000	0.000	0.000
214	C	341	ILE	0	0.017	0.032	17.347	0.017	0.017	0.000	0.000	0.000	0.000
215	C	342	SER	0	-0.064	-0.047	21.845	0.026	0.026	0.000	0.000	0.000	0.000
216	C	343	ARG	1	0.824	0.892	24.919	0.381	0.381	0.000	0.000	0.000	0.000
217	C	344	VAL	0	-0.046	-0.017	24.434	0.020	0.020	0.000	0.000	0.000	0.000
218	C	345	GLU	-1	-0.906	-0.948	24.528	-0.348	-0.348	0.000	0.000	0.000	0.000
219	C	346	PHE	0	-0.034	-0.016	22.261	-0.020	-0.020	0.000	0.000	0.000	0.000
220	C	347	THR	0	0.002	-0.002	23.492	0.018	0.018	0.000	0.000	0.000	0.000
221	C	348	PHE	0	0.030	0.017	23.282	-0.020	-0.020	0.000	0.000	0.000	0.000
222	C	349	PRO	0	0.024	0.012	21.707	0.025	0.025	0.000	0.000	0.000	0.000
223	C	350	ASP	-1	-0.912	-0.965	24.931	-0.228	-0.228	0.000	0.000	0.000	0.000
224	C	351	PHE	0	-0.053	-0.021	20.682	0.007	0.007	0.000	0.000	0.000	0.000
225	C	352	VAL	0	-0.039	0.001	22.954	-0.016	-0.016	0.000	0.000	0.000	0.000
226	C	353	THR	0	0.041	-0.009	25.528	0.010	0.010	0.000	0.000	0.000	0.000
227	C	354	GLU	-1	-0.940	-0.981	27.898	-0.316	-0.316	0.000	0.000	0.000	0.000
228	C	355	GLY	0	0.025	0.013	29.131	-0.011	-0.011	0.000	0.000	0.000	0.000
229	C	356	ALA	0	0.044	0.023	24.032	-0.028	-0.028	0.000	0.000	0.000	0.000
230	C	357	ARG	1	0.914	0.955	25.278	0.294	0.294	0.000	0.000	0.000	0.000
231	C	358	ASP	-1	-0.889	-0.927	27.136	-0.448	-0.448	0.000	0.000	0.000	0.000
232	C	359	LEU	0	0.006	0.009	23.275	-0.019	-0.019	0.000	0.000	0.000	0.000
233	C	360	ILE	0	0.012	-0.002	21.384	-0.034	-0.034	0.000	0.000	0.000	0.000
234	C	361	SER	0	-0.029	-0.026	24.014	-0.018	-0.018	0.000	0.000	0.000	0.000
235	C	362	ARG	1	0.899	0.957	26.960	0.457	0.457	0.000	0.000	0.000	0.000
236	C	363	LEU	0	-0.011	0.003	21.270	-0.004	-0.004	0.000	0.000	0.000	0.000
237	C	364	LEU	0	-0.036	-0.011	19.946	-0.031	-0.031	0.000	0.000	0.000	0.000
238	C	365	LYS	1	0.932	0.972	23.754	0.489	0.489	0.000	0.000	0.000	0.000
239	C	366	HIS	0	-0.004	-0.010	25.701	-0.028	-0.028	0.000	0.000	0.000	0.000
240	C	367	ASN	0	0.019	-0.003	27.270	-0.035	-0.035	0.000	0.000	0.000	0.000
241	C	368	PRO	0	0.069	0.026	26.049	-0.003	-0.003	0.000	0.000	0.000	0.000
242	C	369	SER	0	-0.020	-0.019	27.230	-0.014	-0.014	0.000	0.000	0.000	0.000
243	C	370	GLN	0	-0.083	-0.040	29.935	0.010	0.010	0.000	0.000	0.000	0.000
244	C	371	ARG	1	0.781	0.922	22.831	0.755	0.755	0.000	0.000	0.000	0.000
245	C	372	PRO	0	0.057	0.045	25.506	0.011	0.011	0.000	0.000	0.000	0.000
246	C	373	MET	0	-0.065	-0.063	25.699	-0.052	-0.052	0.000	0.000	0.000	0.000
247	C	374	LEU	0	0.042	0.016	19.924	0.023	0.023	0.000	0.000	0.000	0.000
248	C	375	ARG	1	0.926	0.957	23.669	0.724	0.724	0.000	0.000	0.000	0.000
249	C	376	GLU	-1	-0.800	-0.889	26.644	-0.507	-0.507	0.000	0.000	0.000	0.000
250	C	377	VAL	0	-0.055	-0.021	22.089	0.017	0.017	0.000	0.000	0.000	0.000
251	C	378	LEU	0	-0.031	-0.028	21.915	0.014	0.014	0.000	0.000	0.000	0.000
252	C	379	GLU	-1	-0.942	-0.958	25.237	-0.485	-0.485	0.000	0.000	0.000	0.000
253	C	380	HIS	0	-0.047	-0.013	27.261	0.033	0.033	0.000	0.000	0.000	0.000
254	C	381	PRO	0	0.030	0.002	28.518	-0.012	-0.012	0.000	0.000	0.000	0.000
255	C	382	TRP	0	0.011	-0.004	21.077	-0.017	-0.017	0.000	0.000	0.000	0.000
256	C	383	ILE	0	0.000	0.016	22.672	-0.008	-0.008	0.000	0.000	0.000	0.000
257	C	384	THR	0	-0.042	-0.018	24.341	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	385	ALA	0	-0.045	-0.017	26.386	0.011	0.011	0.000	0.000	0.000	0.000
259	C	386	ASN	0	-0.111	-0.063	21.833	0.039	0.039	0.000	0.000	0.000	0.000
260	C	387	SER	-1	-0.905	-0.939	20.331	-0.720	-0.720	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(C:1:45B)