FMO DATABASE

FMODB ID: P39LP

Calculation Name: 4DED-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide

ligand 3-letter code: NHU

PDB ID: 4DED

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	-3805215.213307
FMO2-HF: Nuclear repulsion	3699519.462666
FMO2-HF: Total energy	-105695.750641
FMO2-MP2: Total energy	-106009.666323

3D Structure

Snapshot

Ligand structure

NHU

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.
-106.794	-88.513	82.411	-29.159	-71.532	-0.061

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

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

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.
-106.794	-88.513	82.411	-29.159	-71.532	0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.023

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	0.815	0.906	14.848	0.427	0.427	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.125	0.058	17.162	-0.014	-0.014	0.000	0.000	0.000	0.000
3	A	130	LEU	0	-0.037	-0.001	13.719	0.001	0.001	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.890	-0.954	15.996	-0.152	-0.152	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.863	-0.939	16.452	-0.256	-0.256	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.050	-0.041	11.298	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.918	-0.953	14.338	0.202	0.202	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.057	-0.035	10.932	0.021	0.021	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.047	0.025	10.539	0.056	0.056	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.907	0.953	2.270	-20.706	-17.413	3.913	-2.863	-4.343	0.039
11	A	138	PRO	0	0.010	-0.020	6.542	0.161	0.161	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.068	-0.029	2.388	-5.726	0.445	3.392	-2.393	-7.171	0.026
13	A	140	GLY	0	0.038	0.005	1.961	-15.802	-15.736	12.205	-6.594	-5.675	-0.041
14	A	141	LYS	1	0.876	0.974	2.549	7.201	6.633	1.808	2.900	-4.139	0.010
15	A	142	GLY	0	0.074	0.019	3.840	0.092	0.437	0.041	-0.140	-0.245	0.002
16	A	143	LYS	1	0.950	0.971	7.510	1.471	1.471	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.044	0.024	5.837	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.068	0.029	6.843	0.365	0.365	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.036	-0.007	5.597	-0.925	-0.925	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.019	0.012	2.130	-3.867	-2.236	8.003	-2.013	-7.621	0.017
21	A	148	TYR	0	0.009	0.027	4.974	-0.165	0.172	-0.001	-0.016	-0.320	0.000
22	A	149	LEU	0	0.047	0.040	5.180	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.001	-0.010	7.554	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.948	0.978	9.944	-0.306	-0.306	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.742	-0.821	12.576	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.908	0.962	14.157	0.101	0.101	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.027	-0.009	17.801	0.017	0.017	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.065	-0.079	15.766	0.005	0.005	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.868	0.919	16.218	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.004	0.019	8.913	0.065	0.065	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.019	0.011	7.734	0.015	0.015	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.030	-0.028	6.062	-0.277	-0.277	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.006	0.011	2.703	-0.480	0.537	1.609	-0.841	-1.785	0.006
34	A	161	LEU	0	-0.006	0.002	4.678	-0.741	-0.508	0.000	-0.021	-0.212	0.000
35	A	162	LYS	1	0.897	0.955	2.004	-5.485	-15.305	19.316	-3.584	-5.913	0.030
36	A	163	VAL	0	-0.016	-0.014	5.637	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.002	-0.001	5.593	-0.240	-0.240	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.037	0.004	8.944	0.173	0.173	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.855	0.938	12.329	0.447	0.447	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.038	0.032	15.013	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.044	-0.039	11.365	0.106	0.106	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.046	-0.018	10.420	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.811	-0.919	13.526	-0.565	-0.565	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.913	0.966	17.158	0.567	0.567	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.053	-0.016	13.646	0.011	0.011	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.028	0.031	15.651	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.069	-0.039	10.314	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.869	-0.947	13.019	-0.782	-0.782	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.010	0.002	14.797	0.022	0.022	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.016	0.004	10.479	0.115	0.115	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.039	0.030	8.745	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.943	0.968	10.692	0.660	0.660	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.942	0.950	12.628	0.764	0.764	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.903	-0.956	5.679	-1.438	-1.438	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.042	-0.059	10.249	0.024	0.024	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.934	-0.945	11.874	-0.572	-0.572	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.054	0.063	13.203	0.024	0.024	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.056	-0.041	6.464	0.132	0.132	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.095	-0.072	11.144	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.023	0.000	13.205	0.056	0.056	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.020	-0.006	13.608	0.019	0.019	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.826	0.885	13.209	0.564	0.564	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.035	0.024	12.944	0.033	0.033	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.031	0.017	12.140	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.036	0.028	11.671	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.065	-0.013	10.225	0.041	0.041	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.051	-0.008	2.368	-0.948	-0.207	0.832	-0.343	-1.230	-0.002
68	A	195	ARG	1	0.946	0.968	6.821	1.212	1.212	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.014	0.035	6.220	-0.634	-0.634	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.039	-0.042	7.040	0.152	0.152	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.027	0.011	10.482	0.181	0.181	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.033	-0.016	10.604	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.012	0.007	12.475	0.073	0.073	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.060	0.026	14.036	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.777	-0.864	16.207	-0.432	-0.432	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.031	-0.008	18.346	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.003	-0.026	16.455	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.814	0.921	12.592	0.438	0.438	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.050	0.030	10.494	0.068	0.068	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.035	-0.017	10.177	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.027	0.004	6.508	0.038	0.038	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.005	0.007	6.697	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.003	-0.010	2.529	-1.437	-0.182	0.766	-0.363	-1.658	-0.003
84	A	211	GLU	-1	-0.781	-0.894	4.349	-1.841	-1.462	0.000	-0.089	-0.290	0.000
85	A	212	TYR	0	-0.020	-0.010	2.220	-11.439	-7.324	4.347	-3.096	-5.366	-0.023
86	A	213	ALA	0	0.034	0.019	2.171	-4.272	-3.747	6.320	-2.523	-4.322	0.019
87	A	214	PRO	0	-0.035	-0.048	2.373	-14.795	-10.429	2.521	-3.061	-3.826	-0.045
88	A	215	LEU	0	-0.007	0.005	4.004	2.361	2.975	0.006	-0.093	-0.527	0.000
89	A	216	GLY	0	-0.036	-0.009	2.607	1.821	3.008	6.188	-3.230	-4.145	0.006
90	A	217	THR	0	0.021	0.002	3.162	-2.285	-3.345	0.135	3.040	-2.114	0.001
91	A	218	VAL	0	0.079	0.029	5.279	0.674	0.827	-0.001	-0.009	-0.144	0.000
92	A	219	TYR	0	-0.024	-0.001	7.161	0.092	0.092	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.934	0.955	2.067	-17.946	-20.328	8.611	-1.967	-4.261	0.019
94	A	221	GLU	-1	-0.907	-0.955	7.641	3.287	3.287	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.057	0.032	9.942	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.047	-0.012	9.302	0.098	0.098	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.848	0.932	8.854	-3.177	-3.177	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.033	-0.016	11.835	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.054	-0.012	14.945	-0.166	-0.166	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.915	0.954	17.112	-0.414	-0.414	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.053	-0.031	12.916	0.130	0.130	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.786	-0.899	18.841	0.400	0.400	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.789	-0.913	21.510	0.136	0.136	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.047	0.035	21.597	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.915	1.015	12.354	-1.055	-1.055	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.032	-0.013	17.717	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.002	0.010	19.445	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.075	0.037	16.174	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.083	-0.079	12.262	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.015	-0.011	15.982	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.035	0.007	18.827	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.800	-0.924	14.036	-0.133	-0.133	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.043	-0.021	13.474	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.036	0.023	16.355	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.021	-0.018	18.248	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.039	0.018	14.205	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.026	0.015	15.052	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.017	-0.020	17.692	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.010	0.005	16.619	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.052	-0.037	15.408	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.029	-0.038	18.102	0.023	0.023	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.049	-0.003	21.235	0.018	0.018	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.867	0.934	19.201	0.428	0.428	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.870	0.938	21.578	0.297	0.297	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.042	-0.011	16.027	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.000	0.022	17.845	0.013	0.013	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.013	-0.032	9.104	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.751	0.849	13.249	0.647	0.647	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.830	-0.938	8.847	-1.806	-1.806	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.005	0.023	10.556	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.944	0.995	8.629	1.720	1.720	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.045	0.019	9.882	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.904	-0.983	5.587	-1.214	-1.214	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.105	-0.038	5.059	-1.201	-1.002	-0.001	-0.011	-0.188	0.000
135	A	262	LEU	0	-0.015	-0.006	6.490	0.274	0.274	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.021	-0.007	2.816	-4.250	-0.504	2.389	-1.098	-5.036	0.005
137	A	264	LEU	0	0.017	0.017	4.901	0.319	0.319	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.007	-0.005	5.175	-1.553	-1.469	-0.001	-0.003	-0.081	0.000
139	A	266	SER	0	-0.092	-0.049	7.333	0.448	0.448	0.000	0.000	0.000	0.000
140	A	267	ALA	0	0.005	0.004	9.001	0.325	0.325	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.045	-0.020	9.662	0.159	0.159	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.790	-0.881	10.095	-0.374	-0.374	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.022	-0.004	9.087	-0.277	-0.277	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.789	0.884	7.105	1.064	1.064	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.013	0.003	7.952	0.054	0.054	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.011	0.013	4.300	-0.361	-0.134	0.000	-0.015	-0.212	0.000
147	A	274	ASP	-1	-0.870	-0.930	3.646	-4.939	-3.512	0.013	-0.733	-0.708	-0.005
148	A	275	PHE	0	0.013	-0.008	6.247	-0.160	-0.160	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.045	0.018	8.121	0.065	0.065	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.055	-0.029	9.566	0.091	0.091	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.008	0.024	11.563	0.137	0.137	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.082	-0.058	13.520	0.005	0.005	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.023	0.022	17.031	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.016	0.014	20.452	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.001	-0.027	23.035	0.013	0.013	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.001	0.004	20.883	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.039	0.014	23.832	0.007	0.007	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.919	1.006	18.160	0.598	0.598	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.075	1.034	21.527	0.453	0.453	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.109	-0.056	16.185	0.009	0.009	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.018	-0.006	17.959	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.000	0.039	15.208	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	290	CYS	0	0.057	0.032	13.640	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.015	-0.025	13.189	0.075	0.075	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.017	-0.021	13.355	0.136	0.136	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.034	-0.034	15.364	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.838	-0.908	15.574	-0.517	-0.517	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.030	-0.064	12.742	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.030	-0.019	15.650	0.021	0.021	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.019	0.015	18.766	0.037	0.037	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.075	0.014	22.357	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.809	-0.870	23.587	-0.339	-0.339	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.017	-0.009	17.461	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.016	0.002	21.048	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.946	-0.932	22.885	-0.276	-0.276	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.073	-0.029	24.158	0.016	0.016	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.852	0.917	25.199	0.301	0.301	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.037	-0.038	25.135	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.030	-0.010	20.655	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.854	-0.950	23.528	-0.323	-0.323	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.734	-0.914	21.660	-0.372	-0.372	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.854	0.929	21.992	0.229	0.229	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.025	-0.007	18.447	0.007	0.007	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.723	-0.866	16.791	-0.556	-0.556	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.032	-0.016	18.671	0.014	0.014	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.020	0.030	20.307	0.046	0.046	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.017	-0.013	16.278	0.008	0.008	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.014	0.012	18.037	0.013	0.013	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.034	0.005	19.051	0.045	0.045	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.026	-0.016	17.600	0.039	0.039	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.001	-0.009	13.498	0.026	0.026	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.030	0.015	17.505	0.082	0.082	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.046	0.007	20.777	0.055	0.055	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.802	-0.880	14.730	-0.276	-0.276	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.029	-0.011	13.816	0.068	0.068	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.027	0.023	18.318	0.081	0.081	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.066	-0.045	21.659	0.042	0.042	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.015	-0.014	18.459	0.031	0.031	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.872	0.929	17.805	0.011	0.011	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.039	0.038	16.606	0.037	0.037	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.001	-0.001	19.156	0.007	0.007	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.015	-0.022	21.432	0.017	0.017	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.901	-0.943	18.174	-0.241	-0.241	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.027	-0.024	21.119	0.048	0.048	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.004	0.008	21.363	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.025	-0.009	22.389	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.055	0.026	18.891	0.034	0.034	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.009	-0.021	21.897	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.883	-0.941	25.199	-0.228	-0.228	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.054	0.020	20.413	0.027	0.027	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.005	0.007	23.598	0.010	0.010	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.922	0.968	24.727	0.226	0.226	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.924	0.963	25.150	0.201	0.201	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.043	0.032	20.921	0.020	0.020	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.069	-0.023	25.259	0.025	0.025	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.877	0.944	28.009	0.194	0.194	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.081	-0.045	27.312	0.016	0.016	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.916	-0.960	28.348	-0.147	-0.147	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.008	-0.005	26.363	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.004	0.006	28.146	0.015	0.015	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.025	-0.008	27.042	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.007	0.023	26.005	0.003	0.003	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.861	-0.954	29.291	0.063	0.063	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.068	-0.031	24.673	0.003	0.003	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.043	-0.001	26.444	0.008	0.008	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.086	0.054	28.797	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.878	-0.956	30.501	0.017	0.017	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.021	0.026	31.164	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.045	0.022	26.551	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.860	0.924	28.106	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.863	-0.911	29.906	-0.075	-0.075	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.039	0.015	24.814	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.001	0.001	24.332	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.037	-0.040	26.626	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.846	0.933	28.994	0.062	0.062	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.009	-0.001	22.773	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.042	-0.007	22.724	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.926	0.971	26.435	0.157	0.157	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.020	0.003	28.036	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.051	0.057	29.024	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.088	0.029	26.689	0.010	0.010	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.062	-0.068	28.271	0.006	0.006	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.042	-0.027	30.910	0.006	0.006	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.755	0.884	24.318	0.301	0.301	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.069	0.051	27.053	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.062	-0.031	26.642	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.055	0.030	20.822	0.013	0.013	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.965	0.981	24.819	0.184	0.184	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.783	-0.892	27.708	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.039	-0.017	23.397	0.014	0.014	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.070	-0.052	22.085	0.013	0.013	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.958	-0.962	25.879	-0.069	-0.069	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.074	-0.026	28.180	0.020	0.020	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.045	-0.006	28.956	0.009	0.009	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.006	-0.028	23.288	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.003	0.024	23.013	0.022	0.022	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.005	-0.009	25.383	0.020	0.020	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.087	-0.032	27.699	0.011	0.011	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.104	-0.067	24.847	0.042	0.042	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.905	-0.930	21.373	0.122	0.122	0.000	0.000	0.000	0.000

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