FMO DATABASE

FMODB ID: PLZ9P

Calculation Name: 4DEA-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid

ligand 3-letter code: NHI

PDB ID: 4DEA

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	NHI=-2
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794102.318786
FMO2-HF: Nuclear repulsion	3688365.246395
FMO2-HF: Total energy	-105737.072392
FMO2-MP2: Total energy	-106050.674122

3D Structure

Snapshot

Ligand structure

NHI

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.
-415.106	-392.036	85.147	-37.723	-70.499	-0.226

Interactive mode: IFIE and PIEDA for fragment #261(A:504:NHI)

Summations of interaction energy for fragment #261(A:504:NHI)

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.
-415.106	-392.036	85.147	-37.723	-70.499	0.226

Interaction energy analysis for fragmet #261(A:504:NHI)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.775 / q_NPA : -1.902

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	0.800	0.890	15.112	-25.708	-25.708	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.101	0.052	17.447	-0.204	-0.204	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.046	0.020	14.590	0.786	0.786	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.937	-0.960	16.799	24.271	24.271	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.758	-0.877	16.476	25.268	25.268	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.066	-0.043	11.875	0.939	0.939	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.888	-0.910	14.524	30.126	30.126	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.047	-0.033	10.554	1.942	1.942	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.032	0.013	10.517	-1.833	-1.833	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.816	0.889	1.850	-164.783	-160.539	13.678	-10.032	-7.889	0.140
11	A	138	PRO	0	-0.067	-0.055	6.826	2.124	2.124	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.036	-0.010	2.298	-4.572	0.969	5.651	-2.578	-8.613	0.029
13	A	140	GLY	0	0.127	0.062	2.171	12.304	16.321	5.232	-4.125	-5.124	0.011
14	A	141	LYS	1	0.835	0.927	2.853	-78.788	-81.189	0.070	2.859	-0.527	0.004
15	A	142	GLY	0	0.090	0.045	5.955	3.376	3.376	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.908	0.941	7.545	-47.765	-47.765	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.008	0.016	10.260	-2.463	-2.463	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.063	0.011	9.511	-3.355	-3.355	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.070	-0.016	6.859	7.167	7.167	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.036	0.023	2.515	-12.456	-9.998	4.862	-1.702	-5.617	0.017
21	A	148	TYR	0	-0.009	0.001	4.597	6.570	6.916	-0.001	-0.019	-0.327	0.000
22	A	149	LEU	0	0.070	0.059	4.967	-1.645	-1.645	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.013	-0.008	7.492	-3.162	-3.162	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.865	0.930	9.672	-31.913	-31.913	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.764	-0.841	12.316	26.231	26.231	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.849	0.903	14.231	-27.985	-27.985	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.052	-0.029	17.801	-1.513	-1.513	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.060	-0.053	15.828	-0.179	-0.179	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.913	0.947	15.964	-25.795	-25.795	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.013	0.019	8.950	1.251	1.251	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.009	-0.003	8.266	0.673	0.673	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.033	-0.021	6.153	-0.283	-0.283	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.021	0.004	2.833	2.755	3.829	0.666	-0.638	-1.103	0.005
34	A	161	LEU	0	-0.010	-0.009	4.796	-5.282	-5.080	-0.001	-0.009	-0.191	0.000
35	A	162	LYS	1	0.963	0.994	4.294	-49.624	-49.363	-0.001	-0.013	-0.247	0.000
36	A	163	VAL	0	-0.016	-0.014	6.654	-4.562	-4.562	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.025	0.004	8.632	1.962	1.962	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.050	0.006	11.702	-2.388	-2.388	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.886	0.970	15.199	-27.327	-27.327	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.081	0.057	17.226	-0.501	-0.501	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.010	-0.050	15.177	0.587	0.587	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.016	0.010	13.289	0.403	0.403	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.963	-0.943	17.176	23.437	23.437	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.936	0.956	20.209	-26.699	-26.699	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.034	-0.032	18.181	0.741	0.741	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.008	0.014	19.809	0.151	0.151	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.041	-0.034	14.609	0.048	0.048	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.835	-0.911	16.889	25.665	25.665	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.006	0.002	18.120	0.029	0.029	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.018	-0.003	13.882	-1.104	-1.104	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.043	0.039	11.352	0.327	0.327	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.920	0.959	14.270	-25.068	-25.068	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.921	0.947	16.506	-25.266	-25.266	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.873	-0.929	8.733	38.707	38.707	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.010	-0.019	11.301	0.392	0.392	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.949	-0.960	12.744	23.395	23.395	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.003	-0.015	13.925	-0.462	-0.462	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.034	-0.025	6.491	-0.525	-0.525	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.075	-0.042	11.937	-0.200	-0.200	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.046	-0.021	12.934	-1.475	-1.475	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.045	-0.004	12.802	-1.108	-1.108	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.798	0.875	12.998	-25.504	-25.504	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.074	0.029	12.813	-0.340	-0.340	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.033	0.023	11.901	1.502	1.502	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.021	0.011	11.377	0.020	0.020	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.059	-0.015	10.117	1.126	1.126	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.030	0.010	2.642	-1.732	-0.619	0.606	-0.373	-1.347	-0.001
68	A	195	ARG	1	0.954	0.979	6.702	-32.475	-32.475	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.014	0.018	6.351	2.003	2.003	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.054	-0.041	7.178	-1.547	-1.547	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.026	0.009	10.605	-1.915	-1.915	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.033	-0.014	10.944	1.734	1.734	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.002	0.009	12.626	-1.581	-1.581	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.017	0.005	14.597	1.700	1.700	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.729	-0.832	17.079	27.876	27.876	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.017	-0.003	19.906	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.047	-0.075	18.951	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.865	0.978	14.674	-32.048	-32.048	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.004	-0.007	12.447	-1.632	-1.632	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.048	-0.039	10.844	3.012	3.012	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.030	0.009	7.069	-1.817	-1.817	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.009	0.000	7.242	2.958	2.958	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.040	0.007	2.884	-3.127	-2.229	0.109	-0.176	-0.831	-0.001
84	A	211	GLU	-1	-0.772	-0.880	4.681	41.505	41.948	-0.001	-0.078	-0.365	0.000
85	A	212	TYR	0	-0.031	-0.022	2.114	-5.597	-0.814	4.820	-3.668	-5.936	-0.008
86	A	213	ALA	0	0.020	0.011	1.940	-12.900	-17.153	13.938	-4.273	-5.413	0.034
87	A	214	PRO	0	0.003	-0.013	1.665	-8.239	-16.256	20.405	-7.185	-5.203	-0.073
88	A	215	LEU	0	-0.012	0.003	3.704	5.162	5.995	0.025	-0.183	-0.676	-0.001
89	A	216	GLY	0	-0.018	0.002	2.538	4.071	5.285	7.292	-4.050	-4.457	0.016
90	A	217	THR	0	0.037	0.012	2.878	-17.304	-17.307	0.989	3.010	-3.996	0.016
91	A	218	VAL	0	0.054	0.018	5.157	-1.596	-1.404	-0.001	-0.015	-0.176	0.000
92	A	219	TYR	0	0.011	0.014	5.261	-3.045	-3.045	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.910	0.958	2.774	-134.678	-129.963	1.390	-2.511	-3.594	0.026
94	A	221	GLU	-1	-0.804	-0.892	6.968	47.414	47.414	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.019	0.014	9.334	-4.163	-4.163	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.035	-0.016	8.171	-6.661	-6.661	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.830	0.928	9.267	-55.264	-55.264	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.026	-0.024	11.407	-3.197	-3.197	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.063	-0.012	14.191	-3.299	-3.299	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.927	0.956	16.181	-28.883	-28.883	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.050	-0.022	12.404	0.352	0.352	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.843	-0.913	18.122	28.385	28.385	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.788	-0.885	21.054	23.841	23.841	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.051	0.040	22.479	0.765	0.765	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.868	0.935	12.627	-40.830	-40.830	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.033	-0.022	17.896	1.683	1.683	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.022	-0.009	19.302	0.481	0.481	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.044	0.026	16.936	-0.584	-0.584	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.012	-0.005	12.191	1.405	1.405	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.019	-0.016	16.521	0.287	0.287	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.027	0.008	18.683	-0.561	-0.561	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.860	-0.945	14.500	34.844	34.844	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.007	-0.003	12.749	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.030	0.017	15.916	-0.670	-0.670	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.006	-0.006	18.032	-1.762	-1.762	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.003	-0.007	14.164	-0.793	-0.793	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.026	-0.005	14.717	-0.583	-0.583	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.005	0.006	17.605	-1.289	-1.289	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.030	-0.009	16.145	-0.970	-0.970	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.040	-0.010	15.755	-0.236	-0.236	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.021	-0.026	18.381	-1.480	-1.480	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.123	-0.029	21.514	-1.035	-1.035	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.906	0.936	19.085	-23.484	-23.484	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.826	0.903	22.176	-20.103	-20.103	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.014	0.022	16.230	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.005	-0.004	18.201	0.196	0.196	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.028	-0.041	9.300	-1.212	-1.212	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.754	0.849	13.915	-26.799	-26.799	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.825	-0.917	9.754	41.487	41.487	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.009	0.016	10.052	3.298	3.298	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.952	0.984	7.718	-46.171	-46.171	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.069	0.025	8.330	3.019	3.019	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.957	-0.977	4.170	67.247	67.638	0.000	-0.039	-0.353	0.000
134	A	261	ASN	0	-0.107	-0.051	3.324	9.721	10.723	0.026	-0.292	-0.737	-0.002
135	A	262	LEU	0	-0.029	-0.010	5.565	-5.406	-5.406	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.010	-0.011	2.765	1.662	5.301	5.394	-1.603	-7.430	0.014
137	A	264	LEU	0	0.019	0.019	5.164	-7.018	-7.018	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.007	-0.007	5.200	3.686	3.686	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.011	-0.016	7.319	0.612	0.612	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.065	-0.018	8.933	-0.589	-0.589	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.015	-0.007	9.896	-1.404	-1.404	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.815	-0.901	10.574	39.595	39.595	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.000	0.007	9.465	4.148	4.148	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.761	0.865	6.885	-43.760	-43.760	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.008	0.005	8.046	4.143	4.143	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.006	-0.012	4.371	-1.494	-1.301	0.000	-0.024	-0.169	0.000
147	A	274	ASP	-1	-0.882	-0.934	4.452	48.699	48.884	-0.001	-0.006	-0.178	0.000
148	A	275	PHE	0	-0.014	-0.005	6.264	-1.933	-1.933	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.062	0.045	8.767	-2.348	-2.348	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.055	-0.026	8.884	-2.589	-2.589	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.014	0.023	12.953	-1.914	-1.914	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.072	-0.062	14.548	-0.801	-0.801	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.053	0.030	18.293	0.300	0.300	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.011	0.023	21.357	-0.259	-0.259	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.009	-0.028	23.729	-0.367	-0.367	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.027	0.018	22.178	-0.291	-0.291	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.056	0.014	24.785	-0.290	-0.290	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.857	0.961	20.305	-23.433	-23.433	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.063	1.044	22.790	-20.211	-20.211	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.062	-0.041	18.794	-0.173	-0.173	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.005	-0.014	18.945	-0.196	-0.196	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.025	0.027	17.243	1.191	1.191	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.042	-0.028	14.865	-0.842	-0.842	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.015	0.028	12.639	0.653	0.653	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.015	-0.009	12.973	-1.705	-1.705	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.033	-0.034	14.955	0.397	0.397	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.818	-0.913	14.430	32.253	32.253	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.069	-0.102	11.857	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.038	-0.022	15.887	-0.791	-0.791	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.008	0.015	18.212	-0.555	-0.555	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.045	0.003	21.668	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.777	-0.896	23.892	21.632	21.632	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.016	0.000	17.428	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.041	-0.002	20.873	0.050	0.050	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.864	-0.925	22.996	18.807	18.807	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.085	-0.037	24.929	-0.677	-0.677	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.834	0.924	26.166	-19.632	-19.632	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.029	-0.008	25.992	0.764	0.764	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.004	-0.015	21.550	0.783	0.783	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.834	-0.935	24.024	20.154	20.154	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.720	-0.887	21.386	21.851	21.851	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.788	0.897	21.557	-19.239	-19.239	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.004	0.007	18.323	0.211	0.211	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.717	-0.844	16.674	29.392	29.392	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.049	-0.026	18.531	0.834	0.834	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.049	0.044	19.164	-0.660	-0.660	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.025	-0.014	15.316	0.288	0.288	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.006	0.013	16.697	1.253	1.253	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.031	0.014	17.997	0.276	0.276	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.022	-0.017	16.432	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.026	-0.010	12.221	0.870	0.870	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.043	-0.008	15.969	0.676	0.676	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.011	-0.013	18.926	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.800	-0.847	12.448	42.005	42.005	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.025	-0.018	12.356	1.243	1.243	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.014	0.026	16.574	0.003	0.003	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.049	-0.034	19.573	-0.782	-0.782	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.014	0.008	16.337	-0.435	-0.435	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.854	0.930	15.434	-33.499	-33.499	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.032	0.026	14.665	-1.330	-1.330	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.002	-0.012	17.038	-0.882	-0.882	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.024	-0.026	19.789	-1.291	-1.291	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.869	-0.922	16.251	32.366	32.366	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.022	-0.016	19.424	-1.643	-1.643	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.023	-0.010	19.757	0.333	0.333	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.009	0.013	21.174	0.253	0.253	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.072	0.035	18.978	-0.422	-0.422	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.043	-0.007	21.209	0.548	0.548	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.861	-0.920	24.047	19.996	19.996	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.038	0.009	18.975	-0.232	-0.232	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.026	-0.017	22.281	-0.412	-0.412	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.890	0.953	23.969	-19.551	-19.551	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.915	0.953	23.887	-22.079	-22.079	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.037	0.040	19.942	-0.464	-0.464	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.048	-0.014	24.338	-0.691	-0.691	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.888	0.943	27.480	-18.537	-18.537	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.033	-0.018	26.280	-0.339	-0.339	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.955	-0.981	27.064	18.861	18.861	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.010	0.003	24.570	0.769	0.769	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.004	-0.003	25.999	-0.684	-0.684	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.030	0.013	25.075	0.886	0.886	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.015	0.020	24.014	-0.772	-0.772	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.879	-0.954	27.335	19.256	19.256	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.074	-0.037	23.114	-0.344	-0.344	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.021	0.011	24.541	0.307	0.307	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.060	-0.012	27.123	-1.042	-1.042	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.924	-0.961	29.298	18.220	18.220	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.049	0.022	30.502	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.050	0.032	25.315	0.266	0.266	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.842	0.899	26.509	-19.973	-19.973	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.805	-0.863	28.291	18.873	18.873	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.004	0.008	23.602	-0.104	-0.104	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.003	-0.006	22.601	0.143	0.143	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.017	-0.016	25.016	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.772	0.870	28.112	-18.850	-18.850	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.001	-0.003	21.857	-0.336	-0.336	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.011	0.006	21.324	0.125	0.125	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.928	0.979	25.131	-19.204	-19.204	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.042	0.013	27.130	0.184	0.184	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.028	-0.005	28.420	0.322	0.322	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.086	0.035	26.947	0.039	0.039	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.057	-0.026	28.138	0.077	0.077	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.007	-0.022	30.605	0.003	0.003	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.727	0.869	23.771	-21.779	-21.779	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.057	0.051	26.202	-0.345	-0.345	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.040	-0.029	26.537	0.654	0.654	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.057	0.016	20.798	0.026	0.026	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.910	0.972	24.442	-20.359	-20.359	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.755	-0.892	27.421	18.556	18.556	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.045	-0.017	22.545	0.062	0.062	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.042	-0.037	22.350	0.078	0.078	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.966	-0.971	25.744	18.347	18.347	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.035	-0.007	27.558	-0.372	-0.372	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.055	0.011	29.169	0.446	0.446	0.000	0.000	0.000	0.000
255	A	382	TRP	0	0.007	-0.016	22.664	0.323	0.323	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.016	0.006	23.096	0.660	0.660	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.043	-0.022	25.750	0.247	0.247	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.024	28.415	-0.099	-0.099	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.111	-0.081	25.186	-0.098	-0.098	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.877	-0.911	22.167	25.777	25.777	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:504:NHI)