FMO DATABASE

FMODB ID: P3NLX

Calculation Name: 2WTV-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid

ligand 3-letter code: ZZL

PDB ID: 2WTV

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	ZZL
LigandFragmentNumber	261
LigandCharge	ZZL=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3792386.953108
FMO2-HF: Nuclear repulsion	3685874.065256
FMO2-HF: Total energy	-106512.887852
FMO2-MP2: Total energy	-106827.324178

3D Structure

Snapshot

Ligand structure

ZZL

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.
-243.379	-208.688	74.248	-32.400	-76.540	0.003

Interactive mode: IFIE and PIEDA for fragment #261(A:1390:ZZL)

Summations of interaction energy for fragment #261(A:1390:ZZL)

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.
-243.379	-208.688	74.248	-32.4	-76.54	-0.003

Interaction energy analysis for fragmet #261(A:1390:ZZL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.004 / q_NPA : -0.995

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	0.889	15.225	-12.848	-12.848	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.084	0.044	17.267	-0.252	-0.252	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.039	0.015	13.808	0.577	0.577	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.876	-0.942	16.072	13.650	13.650	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.832	-0.914	16.343	13.257	13.257	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.043	-0.019	12.322	0.504	0.504	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.933	-0.970	14.751	16.802	16.802	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.026	-0.017	11.181	1.399	1.399	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.027	0.017	11.064	-0.896	-0.896	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.945	0.966	3.668	-58.747	-58.016	0.001	-0.263	-0.468	0.002
11	A	138	PRO	0	0.030	-0.005	6.928	1.427	1.427	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.040	-0.021	2.197	-2.861	2.141	2.564	-1.827	-5.739	0.014
13	A	140	GLY	0	0.032	0.015	2.554	1.725	3.168	1.661	-0.979	-2.125	-0.005
14	A	141	LYS	1	0.903	0.957	3.211	-25.367	-25.701	0.657	0.817	-1.140	-0.002
15	A	142	GLY	0	0.030	0.011	3.849	0.182	0.941	0.174	-0.276	-0.657	-0.003
16	A	143	LYS	1	0.826	0.904	4.619	-17.690	-17.575	0.004	-0.011	-0.107	0.000
17	A	144	PHE	0	0.028	0.014	7.938	-0.962	-0.962	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.033	0.027	7.783	-1.130	-1.130	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.022	0.001	5.348	1.724	1.874	-0.001	-0.006	-0.144	0.000
20	A	147	VAL	0	0.026	0.014	2.554	-6.844	-3.223	3.601	-1.470	-5.752	0.017
21	A	148	TYR	0	0.002	0.006	4.919	1.492	1.828	-0.001	-0.012	-0.323	0.000
22	A	149	LEU	0	0.032	0.027	5.325	-0.673	-0.673	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.021	-0.005	7.543	-2.063	-2.063	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.932	0.969	10.044	-20.264	-20.264	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.758	-0.854	12.731	13.937	13.937	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.866	0.926	14.501	-15.134	-15.134	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.039	-0.015	18.070	-0.306	-0.306	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.068	-0.065	16.122	0.170	0.170	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.878	0.949	15.774	-15.110	-15.110	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.042	0.033	9.331	1.116	1.116	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.023	-0.012	7.427	0.330	0.330	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.038	-0.013	6.421	-0.509	-0.509	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.011	-0.003	3.136	1.382	2.645	0.271	-0.406	-1.129	0.001
34	A	161	LEU	0	-0.018	-0.002	5.010	-2.821	-2.603	-0.001	-0.005	-0.212	0.000
35	A	162	LYS	1	0.929	0.976	2.891	-31.907	-28.587	0.278	-1.425	-2.173	0.012
36	A	163	VAL	0	-0.031	-0.011	5.955	-2.367	-2.367	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.036	-0.016	6.626	0.820	0.820	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.015	-0.005	10.428	-0.993	-0.993	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.939	0.973	13.812	-12.320	-12.320	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.076	0.044	15.747	-0.186	-0.186	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.021	-0.025	12.944	0.411	0.411	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.016	0.000	10.421	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.911	-0.965	14.039	10.784	10.784	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.907	0.957	17.467	-11.139	-11.139	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.038	-0.010	13.690	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.031	0.025	15.322	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.029	-0.013	10.800	-0.147	-0.147	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.943	-0.965	12.488	11.105	11.105	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.045	0.002	14.528	0.237	0.237	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.072	-0.041	9.850	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.011	0.003	8.604	0.192	0.192	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.976	0.985	11.096	-10.682	-10.682	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.971	0.984	13.779	-10.844	-10.844	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.773	-0.860	7.822	13.357	13.357	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.011	0.002	10.145	0.380	0.380	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.877	-0.922	11.886	10.793	10.793	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.012	0.005	13.159	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.013	0.000	8.709	-0.461	-0.461	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.088	-0.042	12.084	0.165	0.165	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.017	-0.016	13.617	0.022	0.022	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.086	-0.027	12.302	-0.287	-0.287	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.901	0.931	12.710	-11.846	-11.846	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.051	0.031	12.466	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.029	0.023	11.650	0.717	0.717	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.026	0.007	10.951	0.099	0.099	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.056	-0.016	9.572	0.203	0.203	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.035	-0.002	2.025	-1.240	-1.052	4.258	-1.199	-3.247	-0.007
68	A	195	ARG	1	0.899	0.955	6.413	-15.295	-15.295	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.004	-0.005	6.531	0.811	0.811	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.040	-0.024	7.204	-0.744	-0.744	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.018	0.008	9.964	-0.953	-0.953	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.022	-0.010	10.332	0.968	0.968	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.019	0.014	12.409	-0.761	-0.761	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.035	-0.018	14.189	0.441	0.441	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.698	-0.795	16.630	13.394	13.394	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.008	-0.020	19.178	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.016	-0.004	17.753	-0.295	-0.295	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.883	0.919	12.831	-16.624	-16.624	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.011	0.001	10.766	-0.660	-0.660	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.071	-0.053	10.350	1.431	1.431	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.022	-0.005	5.689	-0.877	-0.877	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.015	-0.003	6.912	1.588	1.588	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.014	-0.008	2.645	-2.435	-0.796	0.523	-0.393	-1.769	-0.001
84	A	211	GLU	-1	-0.801	-0.905	4.644	20.754	21.151	-0.001	-0.075	-0.322	0.000
85	A	212	TYR	0	-0.048	-0.024	2.288	-18.580	-12.939	11.987	-5.599	-12.028	0.002
86	A	213	ALA	0	0.049	0.009	1.888	-8.413	-14.983	16.276	-4.799	-4.906	0.027
87	A	214	PRO	0	-0.016	-0.014	1.832	-10.588	-12.353	10.908	-4.354	-4.788	-0.059
88	A	215	LEU	0	0.018	0.019	3.738	3.756	4.415	0.012	-0.088	-0.583	0.000
89	A	216	GLY	0	-0.034	0.004	2.693	1.880	3.791	2.710	-1.999	-2.622	0.010
90	A	217	THR	0	-0.028	-0.030	3.434	-6.618	-6.337	0.097	1.151	-1.529	0.004
91	A	218	VAL	0	0.120	0.059	5.622	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.016	-0.004	6.340	0.371	0.371	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.933	0.968	3.815	-58.573	-57.777	0.005	-0.267	-0.535	0.002
94	A	221	GLU	-1	-0.850	-0.914	9.265	27.339	27.339	0.000	0.000	0.000	0.000
95	A	222	LEU	0	-0.015	-0.012	11.359	-1.620	-1.620	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.009	-0.005	10.791	-3.063	-3.063	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.856	0.941	10.830	-28.104	-28.104	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.017	-0.021	13.623	-1.075	-1.075	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.049	-0.010	16.377	-1.468	-1.468	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.901	0.948	18.226	-13.738	-13.738	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.051	-0.028	13.581	0.650	0.650	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.851	-0.914	19.403	13.666	13.666	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.767	-0.884	21.473	11.182	11.182	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.039	0.041	21.246	0.327	0.327	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.878	0.939	13.001	-20.341	-20.341	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.053	-0.039	17.955	0.536	0.536	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.028	0.014	18.620	0.072	0.072	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.043	0.033	17.428	-0.199	-0.199	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.039	-0.011	12.499	0.706	0.706	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.024	-0.025	16.082	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.021	0.010	17.926	-0.434	-0.434	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.833	-0.926	14.453	16.733	16.733	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.001	-0.013	11.344	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.020	0.024	15.291	-0.347	-0.347	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.009	-0.002	18.179	-0.836	-0.836	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.020	-0.004	14.228	-0.308	-0.308	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.018	-0.009	13.619	-0.307	-0.307	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.016	0.021	16.711	-0.485	-0.485	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.042	0.019	15.572	-0.280	-0.280	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.030	-0.007	14.599	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.020	-0.022	17.332	-0.520	-0.520	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.103	-0.054	20.105	-0.394	-0.394	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.880	0.941	18.323	-10.615	-10.615	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.900	0.946	19.372	-9.207	-9.207	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.030	-0.006	13.689	0.034	0.034	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.013	-0.018	16.408	0.086	0.086	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.016	-0.003	13.489	0.143	0.143	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.842	0.932	7.420	-14.602	-14.602	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.837	-0.913	5.820	13.680	13.680	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.006	-0.011	7.674	0.576	0.576	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.882	0.953	7.298	-13.651	-13.651	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.049	0.021	7.260	0.669	0.669	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.862	-0.952	5.128	20.076	20.076	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.053	-0.024	2.693	-8.974	-5.223	0.735	-1.866	-2.620	-0.022
135	A	262	LEU	0	-0.022	0.012	3.853	0.345	0.522	-0.001	0.017	-0.193	0.000
136	A	263	LEU	0	-0.046	-0.039	2.544	-1.841	1.839	5.872	-2.145	-7.407	0.018
137	A	264	LEU	0	0.020	0.015	5.304	-3.405	-3.405	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.011	-0.001	5.270	2.488	2.488	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.041	-0.039	7.374	0.634	0.634	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.041	-0.008	9.193	-0.395	-0.395	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.029	-0.003	10.210	-0.800	-0.800	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.758	-0.878	10.796	19.906	19.906	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.043	-0.031	9.672	2.044	2.044	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.812	0.909	6.037	-21.163	-21.163	0.000	0.000	0.000	0.000
145	A	272	ILE	0	-0.019	0.000	7.160	1.494	1.494	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.003	0.011	2.997	-1.399	-0.039	2.032	-0.816	-2.576	0.003
147	A	274	ASP	-1	-0.794	-0.914	4.336	14.665	15.456	0.005	-0.110	-0.687	0.000
148	A	275	PHE	0	0.002	-0.015	2.555	-3.022	-0.990	2.307	-1.393	-2.946	-0.015
149	A	276	GLY	0	0.087	0.036	2.050	-3.055	-1.799	3.792	-2.689	-2.359	-0.006
150	A	277	TRP	0	-0.041	-0.032	3.037	3.621	2.600	-0.002	1.399	-0.376	-0.001
151	A	278	SER	0	-0.043	-0.034	3.433	2.089	2.447	0.002	-0.065	-0.295	0.000
152	A	279	VAL	0	-0.030	-0.014	2.294	-0.195	2.125	3.524	-1.236	-4.609	0.006
153	A	280	HIS	0	-0.003	-0.004	5.263	-2.894	-2.708	-0.001	-0.011	-0.174	0.000
154	A	281	ALA	0	0.022	0.026	6.759	1.769	1.769	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.011	0.000	6.306	0.451	0.451	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.026	0.013	9.074	-0.977	-0.977	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.047	-0.019	11.201	-0.522	-0.522	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.844	0.940	9.437	-20.453	-20.453	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.856	0.958	10.619	-16.473	-16.473	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.030	0.008	11.340	0.875	0.875	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.030	-0.002	8.764	-0.097	-0.097	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.003	0.008	10.754	-0.292	-0.292	0.000	0.000	0.000	0.000
163	A	290	CYS	0	0.035	0.007	13.822	-0.415	-0.415	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.031	-0.010	11.130	-0.160	-0.160	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.071	-0.053	10.435	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.008	-0.005	12.007	-0.290	-0.290	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.822	-0.930	14.407	12.532	12.532	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.084	-0.109	12.694	0.036	0.036	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.077	-0.022	14.376	-0.139	-0.139	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.023	0.021	16.671	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.049	0.016	19.749	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.750	-0.883	21.915	9.035	9.035	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.029	-0.006	15.901	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.022	0.001	19.514	0.013	0.013	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.854	-0.888	21.831	8.032	8.032	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.021	-0.010	23.650	-0.233	-0.233	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.838	0.906	24.666	-8.130	-8.130	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.021	-0.014	23.791	0.194	0.194	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.026	-0.018	18.323	0.154	0.154	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.818	-0.914	21.854	8.683	8.683	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.866	-0.963	19.633	9.145	9.145	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.875	0.967	19.777	-8.429	-8.429	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.015	0.013	16.150	0.093	0.093	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.775	-0.889	14.932	11.638	11.638	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.053	-0.022	17.091	0.358	0.358	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.038	0.025	17.524	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.005	-0.002	13.771	0.270	0.270	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.018	0.010	15.644	0.485	0.485	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.005	0.007	16.934	0.247	0.247	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.024	-0.012	15.808	0.060	0.060	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.009	0.004	11.727	0.334	0.334	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.044	0.003	15.191	0.464	0.464	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.021	-0.008	18.240	0.169	0.169	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.711	-0.801	13.635	16.115	16.115	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.018	-0.017	11.872	0.758	0.758	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.022	0.028	16.789	0.254	0.254	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.046	-0.034	19.948	-0.199	-0.199	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.007	0.001	17.579	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.862	0.937	17.202	-11.695	-11.695	0.000	0.000	0.000	0.000
200	A	327	PRO	0	-0.021	0.006	15.651	-0.349	-0.349	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.031	0.002	17.736	-0.192	-0.192	0.000	0.000	0.000	0.000
202	A	329	PHE	0	0.008	-0.008	20.059	-0.359	-0.359	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.946	-0.951	16.822	13.358	13.358	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.036	-0.023	20.602	-0.232	-0.232	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.006	-0.013	22.251	0.176	0.176	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.016	0.016	23.540	0.117	0.117	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.055	0.014	17.149	0.112	0.112	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.050	0.016	21.847	0.166	0.166	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.869	-0.953	25.198	8.616	8.616	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.033	0.033	19.289	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.019	-0.014	21.775	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.924	0.970	23.151	-8.271	-8.271	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.882	0.940	24.890	-9.868	-9.868	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.010	0.018	19.302	-0.133	-0.133	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.073	-0.031	23.484	-0.200	-0.200	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.788	0.855	26.038	-8.431	-8.431	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.021	-0.007	25.459	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.890	-0.909	26.758	8.371	8.371	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.010	-0.008	24.818	0.265	0.265	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.013	0.008	26.686	-0.187	-0.187	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.025	0.017	24.930	0.370	0.370	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.011	0.011	25.091	-0.280	-0.280	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.874	-0.950	28.288	8.875	8.875	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.078	-0.039	24.169	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.037	-0.001	25.208	0.230	0.230	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.018	-0.020	27.684	-0.502	-0.502	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.867	-0.955	29.165	8.474	8.474	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.007	0.002	29.786	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.048	0.029	24.860	0.051	0.051	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.899	0.944	25.798	-9.097	-9.097	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.797	-0.864	28.014	8.512	8.512	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.014	0.011	22.386	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.017	0.000	21.928	0.005	0.005	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.027	-0.020	24.194	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.784	0.884	27.114	-8.538	-8.538	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.002	0.003	21.061	-0.133	-0.133	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.046	-0.015	20.504	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.944	0.982	24.068	-8.403	-8.403	0.000	0.000	0.000	0.000
239	A	366	HIS	0	-0.007	-0.008	25.461	0.094	0.094	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.031	0.009	26.493	0.127	0.127	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.065	0.024	24.244	0.026	0.026	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.001	-0.012	25.864	0.115	0.115	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.085	-0.040	28.862	0.009	0.009	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.717	0.864	21.957	-9.211	-9.211	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.056	0.034	25.019	-0.138	-0.138	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.042	-0.034	25.064	0.176	0.176	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.058	0.021	19.752	0.062	0.062	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.867	0.933	23.582	-8.330	-8.330	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.846	-0.922	26.488	8.335	8.335	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.039	-0.017	21.359	0.000	0.000	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.043	-0.034	21.730	0.106	0.106	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.865	-0.917	24.957	8.611	8.611	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.054	-0.021	26.545	-0.099	-0.099	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.024	0.000	28.186	0.239	0.239	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.007	-0.025	22.002	0.131	0.131	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.012	-0.001	22.255	0.306	0.306	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.016	-0.019	25.664	0.290	0.290	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.063	-0.025	28.398	0.021	0.021	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.069	-0.037	25.082	0.095	0.095	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.897	-0.927	22.234	12.660	12.660	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1390:ZZL)