FMO DATABASE

FMODB ID: XN3QP

Calculation Name: 2WTV-C-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: 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	ZZL=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3785328.251022
FMO2-HF: Nuclear repulsion	3678815.615839
FMO2-HF: Total energy	-106512.635182
FMO2-MP2: Total energy	-106826.976102

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.
-216.347	-170.554	60.559	-30.187	-76.169	0.019

Interactive mode: IFIE and PIEDA for fragment #261(C:1392:ZZL)

Summations of interaction energy for fragment #261(C:1392: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.
-216.347	-170.554	60.559	-30.187	-76.169	-0.019

Interaction energy analysis for fragmet #261(C:1392:ZZL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.021 / q_NPA : -1.003

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	0.812	0.893	14.456	-12.731	-12.731	0.000	0.000	0.000	0.000
2	C	129	ALA	0	0.089	0.057	17.240	-0.286	-0.286	0.000	0.000	0.000	0.000
3	C	130	LEU	0	0.040	0.014	13.827	0.582	0.582	0.000	0.000	0.000	0.000
4	C	131	GLU	-1	-0.901	-0.953	16.385	13.155	13.155	0.000	0.000	0.000	0.000
5	C	132	ASP	-1	-0.809	-0.903	16.125	13.150	13.150	0.000	0.000	0.000	0.000
6	C	133	PHE	0	-0.067	-0.038	12.165	0.559	0.559	0.000	0.000	0.000	0.000
7	C	134	GLU	-1	-0.961	-0.968	15.126	16.307	16.307	0.000	0.000	0.000	0.000
8	C	135	ILE	0	-0.030	-0.026	11.118	1.396	1.396	0.000	0.000	0.000	0.000
9	C	136	GLY	0	0.020	0.015	11.273	-0.804	-0.804	0.000	0.000	0.000	0.000
10	C	137	ARG	1	0.957	0.973	4.443	-48.959	-48.758	-0.001	-0.013	-0.188	0.000
11	C	138	PRO	0	0.018	-0.006	6.656	0.756	0.756	0.000	0.000	0.000	0.000
12	C	139	LEU	0	-0.016	-0.010	2.067	-3.393	1.598	3.517	-2.178	-6.330	0.015
13	C	140	GLY	0	0.006	0.004	2.296	1.889	3.860	1.902	-1.420	-2.453	-0.007
14	C	141	LYS	1	0.931	0.966	2.952	-24.846	-25.339	0.473	1.110	-1.090	-0.002
15	C	142	GLY	0	0.030	0.002	3.548	0.550	1.444	0.524	-0.459	-0.959	-0.005
16	C	143	LYS	1	0.829	0.920	4.287	-18.422	-18.305	0.016	0.018	-0.151	0.000
17	C	144	PHE	0	0.050	0.017	7.663	-0.963	-0.963	0.000	0.000	0.000	0.000
18	C	145	GLY	0	0.035	0.021	7.531	-1.286	-1.286	0.000	0.000	0.000	0.000
19	C	146	ASN	0	-0.057	-0.017	4.835	2.249	2.471	0.000	-0.019	-0.204	0.000
20	C	147	VAL	0	0.023	0.026	2.661	-6.971	-2.886	3.652	-1.598	-6.139	0.019
21	C	148	TYR	0	-0.007	0.008	4.830	1.479	1.836	-0.001	-0.016	-0.340	0.000
22	C	149	LEU	0	0.010	0.014	5.774	-0.569	-0.569	0.000	0.000	0.000	0.000
23	C	150	ALA	0	-0.013	-0.003	7.625	-2.126	-2.126	0.000	0.000	0.000	0.000
24	C	151	ARG	1	0.894	0.980	10.091	-19.520	-19.520	0.000	0.000	0.000	0.000
25	C	152	GLU	-1	-0.756	-0.836	12.657	13.671	13.671	0.000	0.000	0.000	0.000
26	C	153	LYS	1	0.892	0.930	14.474	-14.190	-14.190	0.000	0.000	0.000	0.000
27	C	154	GLN	0	-0.065	-0.018	18.074	-0.671	-0.671	0.000	0.000	0.000	0.000
28	C	155	SER	0	-0.047	-0.068	15.622	0.187	0.187	0.000	0.000	0.000	0.000
29	C	156	LYS	1	0.940	0.954	16.180	-13.834	-13.834	0.000	0.000	0.000	0.000
30	C	157	PHE	0	0.009	0.011	9.618	1.080	1.080	0.000	0.000	0.000	0.000
31	C	158	ILE	0	-0.021	-0.015	7.667	0.319	0.319	0.000	0.000	0.000	0.000
32	C	159	LEU	0	-0.022	-0.014	6.314	-0.440	-0.440	0.000	0.000	0.000	0.000
33	C	160	ALA	0	0.007	-0.007	3.156	1.000	2.427	0.407	-0.502	-1.331	0.003
34	C	161	LEU	0	0.016	0.015	5.044	-2.674	-2.419	-0.001	-0.008	-0.246	0.000
35	C	162	LYS	1	0.930	0.975	2.625	-35.410	-31.491	0.325	-1.721	-2.524	0.016
36	C	163	VAL	0	-0.009	0.002	5.987	-2.270	-2.270	0.000	0.000	0.000	0.000
37	C	164	LEU	0	-0.034	-0.024	6.648	0.815	0.815	0.000	0.000	0.000	0.000
38	C	165	PHE	0	0.033	0.007	10.613	-0.990	-0.990	0.000	0.000	0.000	0.000
39	C	166	LYS	1	0.930	0.975	13.717	-12.097	-12.097	0.000	0.000	0.000	0.000
40	C	167	ALA	0	0.075	0.048	15.817	-0.194	-0.194	0.000	0.000	0.000	0.000
41	C	168	GLN	0	-0.031	-0.029	11.843	0.391	0.391	0.000	0.000	0.000	0.000
42	C	169	LEU	0	-0.014	-0.003	10.254	-0.024	-0.024	0.000	0.000	0.000	0.000
43	C	170	GLU	-1	-0.921	-0.962	13.865	10.783	10.783	0.000	0.000	0.000	0.000
44	C	171	LYS	1	0.913	0.961	17.342	-11.658	-11.658	0.000	0.000	0.000	0.000
45	C	172	ALA	0	-0.041	-0.024	13.442	-0.216	-0.216	0.000	0.000	0.000	0.000
46	C	173	GLY	0	0.015	0.025	15.055	-0.108	-0.108	0.000	0.000	0.000	0.000
47	C	174	VAL	0	-0.018	-0.012	10.520	-0.159	-0.159	0.000	0.000	0.000	0.000
48	C	175	GLU	-1	-0.908	-0.952	12.375	12.447	12.447	0.000	0.000	0.000	0.000
49	C	176	HIS	0	0.018	-0.013	14.247	0.371	0.371	0.000	0.000	0.000	0.000
50	C	177	GLN	0	-0.047	-0.021	9.717	-0.278	-0.278	0.000	0.000	0.000	0.000
51	C	178	LEU	0	0.022	0.016	8.251	0.177	0.177	0.000	0.000	0.000	0.000
52	C	179	ARG	1	0.935	0.975	11.018	-11.198	-11.198	0.000	0.000	0.000	0.000
53	C	180	ARG	1	0.973	0.975	14.223	-10.797	-10.797	0.000	0.000	0.000	0.000
54	C	181	GLU	-1	-0.776	-0.873	8.025	13.319	13.319	0.000	0.000	0.000	0.000
55	C	182	VAL	0	-0.011	-0.004	9.770	0.383	0.383	0.000	0.000	0.000	0.000
56	C	183	GLU	-1	-0.939	-0.964	11.475	10.849	10.849	0.000	0.000	0.000	0.000
57	C	184	ILE	0	0.044	0.025	12.883	-0.045	-0.045	0.000	0.000	0.000	0.000
58	C	185	GLN	0	0.013	0.007	8.359	-0.592	-0.592	0.000	0.000	0.000	0.000
59	C	186	SER	0	-0.100	-0.052	11.753	0.216	0.216	0.000	0.000	0.000	0.000
60	C	187	HIS	0	-0.023	0.004	13.379	-0.037	-0.037	0.000	0.000	0.000	0.000
61	C	188	LEU	0	-0.078	-0.032	11.967	-0.383	-0.383	0.000	0.000	0.000	0.000
62	C	189	ARG	1	0.897	0.934	11.527	-13.910	-13.910	0.000	0.000	0.000	0.000
63	C	190	HIS	0	0.055	0.018	12.880	-0.102	-0.102	0.000	0.000	0.000	0.000
64	C	191	PRO	0	-0.006	-0.001	11.941	0.712	0.712	0.000	0.000	0.000	0.000
65	C	192	ASN	0	0.003	-0.011	11.138	0.110	0.110	0.000	0.000	0.000	0.000
66	C	193	ILE	0	-0.054	-0.014	9.554	0.292	0.292	0.000	0.000	0.000	0.000
67	C	194	LEU	0	-0.056	-0.010	2.134	-1.363	-0.552	2.707	-0.866	-2.652	-0.007
68	C	195	ARG	1	0.980	0.993	6.639	-15.697	-15.697	0.000	0.000	0.000	0.000
69	C	196	LEU	0	0.027	0.004	6.397	0.956	0.956	0.000	0.000	0.000	0.000
70	C	197	TYR	0	-0.048	-0.024	7.272	-0.817	-0.817	0.000	0.000	0.000	0.000
71	C	198	GLY	0	0.026	0.013	9.968	-0.972	-0.972	0.000	0.000	0.000	0.000
72	C	199	TYR	0	-0.010	-0.005	10.389	0.976	0.976	0.000	0.000	0.000	0.000
73	C	200	PHE	0	0.010	0.008	12.583	-0.796	-0.796	0.000	0.000	0.000	0.000
74	C	201	HIS	0	0.013	0.000	14.089	0.821	0.821	0.000	0.000	0.000	0.000
75	C	202	ASP	-1	-0.657	-0.794	16.471	13.280	13.280	0.000	0.000	0.000	0.000
76	C	203	ALA	0	-0.006	-0.021	19.111	0.020	0.020	0.000	0.000	0.000	0.000
77	C	204	THR	0	-0.042	-0.018	17.941	-0.025	-0.025	0.000	0.000	0.000	0.000
78	C	205	ARG	1	0.858	0.923	14.239	-13.868	-13.868	0.000	0.000	0.000	0.000
79	C	206	VAL	0	0.007	-0.001	10.748	-0.734	-0.734	0.000	0.000	0.000	0.000
80	C	207	TYR	0	-0.063	-0.043	10.308	1.378	1.378	0.000	0.000	0.000	0.000
81	C	208	LEU	0	0.002	-0.010	6.023	-0.895	-0.895	0.000	0.000	0.000	0.000
82	C	209	ILE	0	-0.009	-0.001	6.818	1.581	1.581	0.000	0.000	0.000	0.000
83	C	210	LEU	0	0.010	-0.008	2.577	-2.459	-0.873	0.813	-0.418	-1.982	-0.001
84	C	211	GLU	-1	-0.798	-0.897	4.746	20.640	21.067	-0.001	-0.069	-0.357	0.000
85	C	212	TYR	0	-0.050	-0.021	2.365	-17.257	-9.749	5.875	-4.306	-9.078	0.003
86	C	213	ALA	0	0.037	0.017	2.023	-8.955	-11.492	9.908	-3.011	-4.360	0.026
87	C	214	PRO	0	-0.017	-0.021	1.929	-9.106	-8.496	8.113	-4.065	-4.658	-0.054
88	C	215	LEU	0	0.021	0.020	3.062	3.439	5.109	0.254	-0.614	-1.310	-0.007
89	C	216	GLY	0	0.017	0.027	2.762	1.902	3.990	2.357	-1.743	-2.702	0.007
90	C	217	THR	0	-0.039	-0.035	3.736	-6.215	-6.292	0.079	1.280	-1.282	0.002
91	C	218	VAL	0	0.085	0.047	5.969	0.228	0.228	0.000	0.000	0.000	0.000
92	C	219	TYR	0	-0.004	0.000	7.288	-0.660	-0.660	0.000	0.000	0.000	0.000
93	C	220	ARG	1	0.933	0.939	4.828	-45.093	-45.093	0.000	0.000	0.000	0.000
94	C	221	GLU	-1	-0.865	-0.924	8.996	30.321	30.321	0.000	0.000	0.000	0.000
95	C	222	LEU	0	-0.011	0.003	10.331	-1.729	-1.729	0.000	0.000	0.000	0.000
96	C	223	GLN	0	-0.041	-0.022	11.937	-1.963	-1.963	0.000	0.000	0.000	0.000
97	C	224	LYS	1	0.880	0.956	8.268	-34.378	-34.378	0.000	0.000	0.000	0.000
98	C	225	LEU	0	-0.029	-0.028	12.788	-1.267	-1.267	0.000	0.000	0.000	0.000
99	C	226	SER	0	-0.048	-0.001	15.508	-1.644	-1.644	0.000	0.000	0.000	0.000
100	C	227	LYS	1	0.925	0.960	17.641	-14.190	-14.190	0.000	0.000	0.000	0.000
101	C	228	PHE	0	-0.048	-0.021	13.101	0.576	0.576	0.000	0.000	0.000	0.000
102	C	229	ASP	-1	-0.849	-0.915	18.932	13.899	13.899	0.000	0.000	0.000	0.000
103	C	230	GLU	-1	-0.761	-0.886	21.023	11.359	11.359	0.000	0.000	0.000	0.000
104	C	231	GLN	0	0.087	0.065	20.762	-0.527	-0.527	0.000	0.000	0.000	0.000
105	C	232	ARG	1	0.873	0.955	12.561	-20.734	-20.734	0.000	0.000	0.000	0.000
106	C	233	THR	0	-0.024	-0.023	17.493	0.490	0.490	0.000	0.000	0.000	0.000
107	C	234	ALA	0	0.014	0.006	18.181	0.040	0.040	0.000	0.000	0.000	0.000
108	C	235	THR	0	0.024	-0.002	17.195	-0.326	-0.326	0.000	0.000	0.000	0.000
109	C	236	TYR	0	-0.012	0.000	12.411	0.664	0.664	0.000	0.000	0.000	0.000
110	C	237	ILE	0	-0.014	-0.021	15.502	-0.070	-0.070	0.000	0.000	0.000	0.000
111	C	238	THR	0	0.021	0.013	17.348	-0.426	-0.426	0.000	0.000	0.000	0.000
112	C	239	GLU	-1	-0.848	-0.947	14.758	16.833	16.833	0.000	0.000	0.000	0.000
113	C	240	LEU	0	-0.015	-0.011	11.073	-0.079	-0.079	0.000	0.000	0.000	0.000
114	C	241	ALA	0	0.042	0.031	14.913	-0.360	-0.360	0.000	0.000	0.000	0.000
115	C	242	ASN	0	0.002	0.006	18.167	-0.844	-0.844	0.000	0.000	0.000	0.000
116	C	243	ALA	0	-0.009	-0.002	14.052	-0.301	-0.301	0.000	0.000	0.000	0.000
117	C	244	LEU	0	0.013	-0.006	13.110	-0.253	-0.253	0.000	0.000	0.000	0.000
118	C	245	SER	0	0.005	0.008	16.340	-0.555	-0.555	0.000	0.000	0.000	0.000
119	C	246	TYR	0	0.003	0.015	15.534	-0.307	-0.307	0.000	0.000	0.000	0.000
120	C	247	CYS	0	-0.007	0.011	14.274	-0.133	-0.133	0.000	0.000	0.000	0.000
121	C	248	HIS	0	-0.022	-0.017	16.971	-0.565	-0.565	0.000	0.000	0.000	0.000
122	C	249	SER	0	-0.103	-0.063	19.565	-0.377	-0.377	0.000	0.000	0.000	0.000
123	C	250	LYS	1	0.887	0.947	18.370	-11.109	-11.109	0.000	0.000	0.000	0.000
124	C	251	ARG	1	0.899	0.942	19.347	-8.633	-8.633	0.000	0.000	0.000	0.000
125	C	252	VAL	0	-0.026	-0.007	13.315	0.021	0.021	0.000	0.000	0.000	0.000
126	C	253	ILE	0	-0.012	-0.025	16.230	0.238	0.238	0.000	0.000	0.000	0.000
127	C	254	HIS	0	0.029	0.020	11.008	0.063	0.063	0.000	0.000	0.000	0.000
128	C	255	ARG	1	0.826	0.923	7.107	-14.779	-14.779	0.000	0.000	0.000	0.000
129	C	256	ASP	-1	-0.844	-0.909	6.696	13.818	13.818	0.000	0.000	0.000	0.000
130	C	257	ILE	0	0.018	-0.003	7.573	0.456	0.456	0.000	0.000	0.000	0.000
131	C	258	LYS	1	0.871	0.949	6.956	-13.960	-13.960	0.000	0.000	0.000	0.000
132	C	259	PRO	0	0.075	0.050	7.010	0.728	0.728	0.000	0.000	0.000	0.000
133	C	260	GLU	-1	-0.816	-0.912	5.013	20.612	20.612	0.000	0.000	0.000	0.000
134	C	261	ASN	0	-0.104	-0.075	2.549	-9.831	-5.937	1.224	-1.989	-3.129	-0.027
135	C	262	LEU	0	-0.010	0.016	3.723	0.338	0.537	-0.001	0.044	-0.242	0.000
136	C	263	LEU	0	-0.041	-0.030	2.533	-2.119	2.430	3.401	-1.885	-6.064	0.018
137	C	264	LEU	0	0.029	0.018	5.559	-3.592	-3.592	0.000	0.000	0.000	0.000
138	C	265	GLY	0	0.016	-0.001	5.419	2.510	2.510	0.000	0.000	0.000	0.000
139	C	266	SER	0	-0.030	-0.026	7.399	0.711	0.711	0.000	0.000	0.000	0.000
140	C	267	ALA	0	-0.053	-0.022	8.728	-0.010	-0.010	0.000	0.000	0.000	0.000
141	C	268	GLY	0	-0.022	-0.003	9.962	-0.825	-0.825	0.000	0.000	0.000	0.000
142	C	269	GLU	-1	-0.843	-0.910	10.349	20.163	20.163	0.000	0.000	0.000	0.000
143	C	270	LEU	0	0.013	0.006	9.690	2.031	2.031	0.000	0.000	0.000	0.000
144	C	271	LYS	1	0.819	0.912	6.401	-21.229	-21.229	0.000	0.000	0.000	0.000
145	C	272	ILE	0	-0.010	0.000	7.348	1.632	1.632	0.000	0.000	0.000	0.000
146	C	273	ALA	0	-0.019	0.000	3.045	-1.589	-0.112	2.103	-0.867	-2.713	0.005
147	C	274	ASP	-1	-0.791	-0.907	4.345	14.836	15.644	0.006	-0.118	-0.696	0.000
148	C	275	PHE	0	0.002	-0.012	2.520	-3.621	-1.135	2.737	-1.648	-3.575	-0.016
149	C	276	GLY	0	0.061	0.030	1.942	-3.217	-2.200	4.423	-2.768	-2.672	-0.012
150	C	277	TRP	0	-0.027	-0.036	3.019	3.034	2.175	-0.014	1.303	-0.430	-0.001
151	C	278	SER	0	-0.061	-0.046	2.977	2.517	3.134	0.020	-0.154	-0.483	0.000
152	C	279	VAL	0	-0.021	-0.016	2.164	1.331	2.678	5.743	-1.477	-5.614	0.006
153	C	280	HIS	0	-0.020	-0.010	5.370	-3.759	-3.533	-0.001	-0.010	-0.215	0.000
154	C	281	ALA	0	0.009	0.018	6.842	1.052	1.052	0.000	0.000	0.000	0.000
155	C	282	PRO	0	0.023	0.005	7.167	0.969	0.969	0.000	0.000	0.000	0.000
156	C	283	SER	0	-0.007	-0.007	9.800	-1.146	-1.146	0.000	0.000	0.000	0.000
157	C	284	SER	0	0.026	0.012	13.362	-0.767	-0.767	0.000	0.000	0.000	0.000
158	C	285	ARG	1	0.742	0.844	10.152	-17.820	-17.820	0.000	0.000	0.000	0.000
159	C	286	ARG	1	0.801	0.908	13.345	-12.326	-12.326	0.000	0.000	0.000	0.000
160	C	287	THR	0	-0.039	-0.033	12.371	-0.349	-0.349	0.000	0.000	0.000	0.000
161	C	288	THR	0	0.038	0.005	14.581	-0.394	-0.394	0.000	0.000	0.000	0.000
162	C	289	LEU	0	0.017	0.010	15.423	0.285	0.285	0.000	0.000	0.000	0.000
163	C	290	CYS	0	-0.022	-0.015	15.114	-0.170	-0.170	0.000	0.000	0.000	0.000
164	C	291	GLY	0	0.008	0.013	11.927	0.146	0.146	0.000	0.000	0.000	0.000
165	C	292	THR	0	0.014	-0.003	10.044	-0.069	-0.069	0.000	0.000	0.000	0.000
166	C	293	LEU	0	0.039	0.026	12.435	-0.212	-0.212	0.000	0.000	0.000	0.000
167	C	294	ASP	-1	-0.797	-0.919	15.275	12.484	12.484	0.000	0.000	0.000	0.000
168	C	295	TYR	0	-0.035	-0.068	12.585	-0.029	-0.029	0.000	0.000	0.000	0.000
169	C	296	LEU	0	-0.069	-0.015	14.675	-0.182	-0.182	0.000	0.000	0.000	0.000
170	C	297	PRO	0	0.040	0.018	16.142	-0.125	-0.125	0.000	0.000	0.000	0.000
171	C	298	PRO	0	0.043	0.015	19.200	-0.065	-0.065	0.000	0.000	0.000	0.000
172	C	299	GLU	-1	-0.745	-0.867	21.142	9.253	9.253	0.000	0.000	0.000	0.000
173	C	300	MET	0	-0.067	-0.034	15.952	-0.037	-0.037	0.000	0.000	0.000	0.000
174	C	301	ILE	0	-0.066	-0.021	20.295	-0.018	-0.018	0.000	0.000	0.000	0.000
175	C	302	GLU	-1	-0.837	-0.861	22.472	8.152	8.152	0.000	0.000	0.000	0.000
176	C	303	GLY	0	-0.025	-0.013	24.697	-0.292	-0.292	0.000	0.000	0.000	0.000
177	C	304	ARG	1	0.915	0.950	23.967	-7.547	-7.547	0.000	0.000	0.000	0.000
178	C	305	MET	0	-0.011	-0.001	24.296	-0.036	-0.036	0.000	0.000	0.000	0.000
179	C	306	HIS	0	-0.021	-0.024	19.020	0.303	0.303	0.000	0.000	0.000	0.000
180	C	307	ASP	-1	-0.817	-0.893	21.290	8.755	8.755	0.000	0.000	0.000	0.000
181	C	308	GLU	-1	-0.871	-0.948	19.085	9.258	9.258	0.000	0.000	0.000	0.000
182	C	309	LYS	1	0.869	0.946	19.340	-8.534	-8.534	0.000	0.000	0.000	0.000
183	C	310	VAL	0	-0.018	-0.002	15.490	0.141	0.141	0.000	0.000	0.000	0.000
184	C	311	ASP	-1	-0.770	-0.893	14.360	11.936	11.936	0.000	0.000	0.000	0.000
185	C	312	LEU	0	-0.042	-0.022	16.330	0.393	0.393	0.000	0.000	0.000	0.000
186	C	313	TRP	0	0.036	0.020	17.202	0.017	0.017	0.000	0.000	0.000	0.000
187	C	314	SER	0	-0.018	-0.013	13.421	0.331	0.331	0.000	0.000	0.000	0.000
188	C	315	LEU	0	0.029	0.013	15.362	0.510	0.510	0.000	0.000	0.000	0.000
189	C	316	GLY	0	0.022	0.019	16.696	0.259	0.259	0.000	0.000	0.000	0.000
190	C	317	VAL	0	-0.023	-0.010	15.673	0.082	0.082	0.000	0.000	0.000	0.000
191	C	318	LEU	0	-0.017	-0.001	11.383	0.339	0.339	0.000	0.000	0.000	0.000
192	C	319	CYS	0	-0.029	-0.007	14.902	0.509	0.509	0.000	0.000	0.000	0.000
193	C	320	TYR	0	-0.005	-0.017	17.816	0.128	0.128	0.000	0.000	0.000	0.000
194	C	321	GLU	-1	-0.747	-0.833	13.044	16.557	16.557	0.000	0.000	0.000	0.000
195	C	322	PHE	0	-0.038	-0.023	11.772	0.752	0.752	0.000	0.000	0.000	0.000
196	C	323	LEU	0	0.025	0.023	16.485	0.268	0.268	0.000	0.000	0.000	0.000
197	C	324	VAL	0	-0.052	-0.029	19.664	-0.231	-0.231	0.000	0.000	0.000	0.000
198	C	325	GLY	0	0.021	0.009	17.494	-0.101	-0.101	0.000	0.000	0.000	0.000
199	C	326	LYS	1	0.898	0.962	16.877	-11.691	-11.691	0.000	0.000	0.000	0.000
200	C	327	PRO	0	-0.008	-0.010	15.504	-0.452	-0.452	0.000	0.000	0.000	0.000
201	C	328	PRO	0	0.033	0.021	17.707	-0.231	-0.231	0.000	0.000	0.000	0.000
202	C	329	PHE	0	-0.011	-0.016	20.141	-0.333	-0.333	0.000	0.000	0.000	0.000
203	C	330	GLU	-1	-0.918	-0.957	17.613	13.724	13.724	0.000	0.000	0.000	0.000
204	C	331	ALA	0	-0.041	-0.026	20.747	-0.385	-0.385	0.000	0.000	0.000	0.000
205	C	332	ASN	0	0.017	0.011	22.748	0.620	0.620	0.000	0.000	0.000	0.000
206	C	333	THR	0	0.005	0.003	24.902	-0.083	-0.083	0.000	0.000	0.000	0.000
207	C	334	TYR	0	0.039	0.011	17.905	0.108	0.108	0.000	0.000	0.000	0.000
208	C	335	GLN	0	0.021	0.020	23.017	-0.176	-0.176	0.000	0.000	0.000	0.000
209	C	336	GLU	-1	-0.838	-0.933	26.164	9.508	9.508	0.000	0.000	0.000	0.000
210	C	337	THR	0	0.067	0.058	19.836	-0.005	-0.005	0.000	0.000	0.000	0.000
211	C	338	TYR	0	0.043	0.013	20.170	0.023	0.023	0.000	0.000	0.000	0.000
212	C	339	LYS	1	0.849	0.916	23.800	-8.450	-8.450	0.000	0.000	0.000	0.000
213	C	340	ARG	1	0.843	0.924	24.759	-10.216	-10.216	0.000	0.000	0.000	0.000
214	C	341	ILE	0	0.015	0.035	19.635	-0.085	-0.085	0.000	0.000	0.000	0.000
215	C	342	SER	0	-0.073	-0.062	23.672	-0.178	-0.178	0.000	0.000	0.000	0.000
216	C	343	ARG	1	0.906	0.941	26.240	-8.184	-8.184	0.000	0.000	0.000	0.000
217	C	344	VAL	0	-0.025	-0.006	25.337	-0.085	-0.085	0.000	0.000	0.000	0.000
218	C	345	GLU	-1	-0.949	-0.970	26.728	8.365	8.365	0.000	0.000	0.000	0.000
219	C	346	PHE	0	-0.052	-0.044	24.968	0.289	0.289	0.000	0.000	0.000	0.000
220	C	347	THR	0	0.009	0.013	26.674	-0.204	-0.204	0.000	0.000	0.000	0.000
221	C	348	PHE	0	0.037	0.023	24.783	0.387	0.387	0.000	0.000	0.000	0.000
222	C	349	PRO	0	0.015	0.012	25.005	-0.286	-0.286	0.000	0.000	0.000	0.000
223	C	350	ASP	-1	-0.887	-0.954	28.190	9.171	9.171	0.000	0.000	0.000	0.000
224	C	351	PHE	0	-0.066	-0.031	23.821	-0.079	-0.079	0.000	0.000	0.000	0.000
225	C	352	VAL	0	-0.029	0.003	24.916	0.165	0.165	0.000	0.000	0.000	0.000
226	C	353	THR	0	0.033	0.004	27.448	-0.514	-0.514	0.000	0.000	0.000	0.000
227	C	354	GLU	-1	-0.862	-0.957	28.874	8.802	8.802	0.000	0.000	0.000	0.000
228	C	355	GLY	0	-0.022	-0.001	29.293	-0.071	-0.071	0.000	0.000	0.000	0.000
229	C	356	ALA	0	0.066	0.027	24.435	0.044	0.044	0.000	0.000	0.000	0.000
230	C	357	ARG	1	0.894	0.941	25.413	-9.251	-9.251	0.000	0.000	0.000	0.000
231	C	358	ASP	-1	-0.803	-0.864	27.538	8.623	8.623	0.000	0.000	0.000	0.000
232	C	359	LEU	0	0.011	0.007	22.105	-0.081	-0.081	0.000	0.000	0.000	0.000
233	C	360	ILE	0	0.020	0.000	21.491	-0.015	-0.015	0.000	0.000	0.000	0.000
234	C	361	SER	0	-0.007	-0.006	23.815	-0.090	-0.090	0.000	0.000	0.000	0.000
235	C	362	ARG	1	0.773	0.863	26.738	-8.648	-8.648	0.000	0.000	0.000	0.000
236	C	363	LEU	0	0.017	0.011	20.334	-0.143	-0.143	0.000	0.000	0.000	0.000
237	C	364	LEU	0	-0.049	-0.013	20.123	-0.004	-0.004	0.000	0.000	0.000	0.000
238	C	365	LYS	1	0.908	0.964	23.623	-8.593	-8.593	0.000	0.000	0.000	0.000
239	C	366	HIS	0	-0.022	-0.038	25.142	0.069	0.069	0.000	0.000	0.000	0.000
240	C	367	ASN	0	0.030	0.018	26.352	0.092	0.092	0.000	0.000	0.000	0.000
241	C	368	PRO	0	0.085	0.033	23.932	0.020	0.020	0.000	0.000	0.000	0.000
242	C	369	SER	0	0.001	-0.007	25.447	0.086	0.086	0.000	0.000	0.000	0.000
243	C	370	GLN	0	-0.105	-0.053	28.310	0.030	0.030	0.000	0.000	0.000	0.000
244	C	371	ARG	1	0.716	0.858	21.260	-9.380	-9.380	0.000	0.000	0.000	0.000
245	C	372	PRO	0	0.038	0.027	24.166	-0.142	-0.142	0.000	0.000	0.000	0.000
246	C	373	MET	0	-0.033	-0.015	24.357	0.174	0.174	0.000	0.000	0.000	0.000
247	C	374	LEU	0	0.038	0.006	18.966	0.075	0.075	0.000	0.000	0.000	0.000
248	C	375	ARG	1	0.786	0.847	22.844	-8.433	-8.433	0.000	0.000	0.000	0.000
249	C	376	GLU	-1	-0.843	-0.930	25.946	8.491	8.491	0.000	0.000	0.000	0.000
250	C	377	VAL	0	-0.030	-0.013	20.942	0.013	0.013	0.000	0.000	0.000	0.000
251	C	378	LEU	0	-0.036	-0.028	21.089	0.103	0.103	0.000	0.000	0.000	0.000
252	C	379	GLU	-1	-0.784	-0.834	24.341	8.666	8.666	0.000	0.000	0.000	0.000
253	C	380	HIS	0	-0.054	-0.018	26.056	-0.125	-0.125	0.000	0.000	0.000	0.000
254	C	381	PRO	0	0.021	-0.001	27.738	0.218	0.218	0.000	0.000	0.000	0.000
255	C	382	TRP	0	-0.027	-0.039	21.579	0.120	0.120	0.000	0.000	0.000	0.000
256	C	383	ILE	0	-0.005	0.004	21.877	0.312	0.312	0.000	0.000	0.000	0.000
257	C	384	THR	0	-0.014	-0.016	25.178	0.308	0.308	0.000	0.000	0.000	0.000
258	C	385	ALA	0	-0.069	-0.030	28.018	-0.011	-0.011	0.000	0.000	0.000	0.000
259	C	386	ASN	0	-0.086	-0.043	24.846	0.107	0.107	0.000	0.000	0.000	0.000
260	C	387	SER	-1	-0.893	-0.920	21.998	12.865	12.865	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(C:1392:ZZL)