FMO DATABASE

FMODB ID: XYQ2X

Calculation Name: 2X81-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: 2X81

Chain ID: A

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

Apendix: None

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	-3796067.104563
FMO2-HF: Nuclear repulsion	3689554.38359
FMO2-HF: Total energy	-106512.720973
FMO2-MP2: Total energy	-106827.189131

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.
-344.705	-319.465	127.385	-51.794	-100.827	-0.125

Interactive mode: IFIE and PIEDA for fragment #261(A:1389:ZZL)

Summations of interaction energy for fragment #261(A:1389: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.
-344.705	-319.465	127.385	-51.794	-100.827	0.125

Interaction energy analysis for fragmet #261(A:1389:ZZL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.895

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	0.797	0.893	14.587	-12.576	-12.576	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.118	0.060	16.978	-0.247	-0.247	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.016	-0.006	13.983	0.477	0.477	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.939	-0.951	15.955	12.154	12.154	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.796	-0.890	16.045	12.837	12.837	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.054	-0.029	11.815	0.448	0.448	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.865	-0.907	14.487	15.990	15.990	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.035	-0.024	11.010	1.224	1.224	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.034	0.017	10.807	-0.763	-0.763	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.855	0.898	1.595	-114.705	-121.976	25.115	-10.798	-7.046	0.108
11	A	138	PRO	0	0.047	0.013	6.802	0.801	0.801	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.062	-0.032	2.184	-1.312	3.846	5.765	-2.627	-8.296	0.020
13	A	140	GLY	0	0.000	-0.007	2.332	-5.801	-3.301	2.172	-1.924	-2.748	-0.029
14	A	141	LYS	1	0.937	0.990	2.608	-41.057	-38.955	3.182	-1.155	-4.129	0.010
15	A	142	GLY	0	0.031	-0.011	3.126	0.171	-0.305	3.947	-1.063	-2.408	-0.010
16	A	143	LYS	1	0.862	0.930	3.874	-25.143	-25.325	0.015	0.409	-0.243	0.000
17	A	144	PHE	0	-0.018	0.001	7.188	-0.830	-0.830	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.054	0.026	8.311	-1.055	-1.055	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.008	-0.001	5.370	2.291	2.475	-0.001	-0.005	-0.178	0.000
20	A	147	VAL	0	0.020	0.011	2.463	-6.445	-3.537	6.785	-1.728	-7.965	0.016
21	A	148	TYR	0	0.001	0.009	4.600	1.716	2.103	0.000	-0.026	-0.361	0.000
22	A	149	LEU	0	0.031	0.021	5.837	-0.550	-0.550	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.009	0.002	7.732	-1.836	-1.836	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.856	0.922	9.985	-16.757	-16.757	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.797	-0.902	12.656	13.330	13.330	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.864	0.905	14.385	-14.136	-14.136	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.008	0.012	18.049	-0.492	-0.492	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.039	-0.029	15.865	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.911	0.950	16.161	-13.542	-13.542	0.000	0.000	0.000	0.000
30	A	157	PHE	0	-0.002	0.012	8.813	0.880	0.880	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.007	-0.001	7.824	0.422	0.422	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.019	-0.007	6.197	-0.521	-0.521	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.000	0.008	2.935	0.856	2.371	1.124	-0.728	-1.911	0.003
34	A	161	LEU	0	0.010	0.006	4.760	-2.541	-2.258	0.000	-0.016	-0.266	0.000
35	A	162	LYS	1	0.881	0.945	2.519	-34.179	-30.342	0.822	-1.687	-2.973	0.016
36	A	163	VAL	0	-0.003	-0.002	5.599	-2.443	-2.443	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.009	-0.005	6.730	1.082	1.082	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.031	0.012	10.509	-1.144	-1.144	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.814	0.863	13.718	-12.153	-12.153	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.028	0.016	16.054	-0.478	-0.478	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.020	-0.026	12.670	0.339	0.339	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.003	0.005	10.489	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.855	-0.907	14.413	10.787	10.787	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.916	0.972	17.800	-12.397	-12.397	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.044	-0.025	14.463	-0.215	-0.215	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.070	0.047	16.480	-0.288	-0.288	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.062	-0.035	11.265	-0.266	-0.266	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.753	-0.881	12.274	13.683	13.683	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.037	0.028	14.124	0.193	0.193	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.018	-0.018	9.676	-0.470	-0.470	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.030	0.020	7.666	0.199	0.199	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.953	0.978	10.574	-10.954	-10.954	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.939	0.957	13.528	-11.006	-11.006	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.772	-0.802	6.662	13.920	13.920	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.006	-0.005	8.780	0.338	0.338	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.942	-0.956	10.614	10.978	10.978	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.022	-0.005	11.358	-0.239	-0.239	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.003	-0.021	5.835	0.068	0.068	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.020	-0.011	10.230	0.054	0.054	0.000	0.000	0.000	0.000
60	A	187	HIS	0	0.009	0.033	12.356	-0.178	-0.178	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.011	0.011	12.080	-0.382	-0.382	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.766	0.838	13.163	-11.991	-11.991	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.082	0.036	13.065	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.024	0.017	12.067	0.631	0.631	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.008	0.006	11.539	0.113	0.113	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.031	0.002	9.504	0.384	0.384	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.048	-0.001	2.335	-1.756	-0.105	1.646	-0.714	-2.582	-0.003
68	A	195	ARG	1	0.954	0.976	6.785	-14.898	-14.898	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.003	0.006	5.912	0.658	0.658	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.036	-0.027	7.114	-0.759	-0.759	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.036	0.010	9.615	-0.908	-0.908	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.022	-0.010	9.923	1.049	1.049	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.012	0.003	11.835	-0.765	-0.765	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.014	0.017	13.721	0.528	0.528	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.812	-0.874	16.124	12.833	12.833	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.017	-0.018	18.208	-0.285	-0.285	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.003	-0.017	17.456	-0.344	-0.344	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.806	0.921	13.912	-13.750	-13.750	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.018	0.005	10.824	-0.782	-0.782	0.000	0.000	0.000	0.000
80	A	207	TYR	0	0.008	-0.015	9.970	1.363	1.363	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.012	-0.012	5.312	-0.846	-0.846	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.018	0.007	6.228	1.633	1.633	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.017	-0.008	2.455	-3.207	-1.146	2.242	-0.924	-3.379	0.002
84	A	211	GLU	-1	-0.792	-0.909	4.183	18.792	19.436	0.000	-0.162	-0.483	0.000
85	A	212	TYR	0	-0.037	-0.019	2.105	-15.117	-10.839	7.079	-4.284	-7.073	-0.026
86	A	213	ALA	0	0.049	0.019	2.047	-7.392	-9.652	9.723	-2.929	-4.535	0.024
87	A	214	PRO	0	0.010	-0.008	1.876	-11.674	-12.494	11.253	-4.921	-5.511	-0.066
88	A	215	LEU	0	0.011	0.012	3.286	6.377	7.907	0.168	-0.592	-1.105	-0.006
89	A	216	GLY	0	-0.023	0.012	2.798	4.293	6.409	3.490	-2.300	-3.305	0.008
90	A	217	THR	0	-0.010	-0.014	3.317	-11.373	-11.529	0.125	1.860	-1.829	0.004
91	A	218	VAL	0	0.066	0.020	5.568	1.352	1.352	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.004	0.003	7.618	-1.176	-1.176	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.867	0.924	1.796	-97.524	-102.347	17.836	-6.497	-6.515	0.070
94	A	221	GLU	-1	-0.830	-0.919	7.046	28.935	28.935	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.032	0.016	9.335	-1.914	-1.914	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.031	-0.016	8.761	1.626	1.626	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.796	0.898	7.904	-35.951	-35.951	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.009	-0.004	11.367	-1.171	-1.171	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.072	-0.007	14.407	-1.979	-1.979	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.912	0.948	16.383	-14.675	-14.675	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.040	-0.016	12.555	0.900	0.900	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.850	-0.918	18.365	14.359	14.359	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.766	-0.869	21.169	11.686	11.686	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.072	0.045	22.309	-0.288	-0.288	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.864	0.951	12.791	-21.046	-21.046	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.058	-0.038	17.627	0.642	0.642	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.027	0.017	18.072	0.104	0.104	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.052	0.063	17.085	-0.372	-0.372	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.010	0.002	12.329	0.653	0.653	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.011	-0.010	15.043	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.019	-0.012	16.894	-0.558	-0.558	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.845	-0.951	14.342	16.774	16.774	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.024	-0.023	10.625	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.015	0.007	14.277	-0.390	-0.390	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.000	-0.006	17.616	-0.843	-0.843	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.006	-0.003	13.000	-0.386	-0.386	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.018	0.003	12.153	-0.218	-0.218	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.021	0.022	15.284	-0.511	-0.511	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.013	0.010	15.387	-0.358	-0.358	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.029	-0.008	13.256	-0.163	-0.163	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.001	-0.021	15.944	-0.472	-0.472	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.096	-0.044	18.626	-0.407	-0.407	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.892	0.944	17.523	-10.297	-10.297	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.831	0.901	18.671	-9.147	-9.147	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.007	0.005	12.721	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.002	0.004	14.818	0.105	0.105	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.017	0.000	6.147	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.876	0.923	10.237	-10.828	-10.828	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.859	-0.939	6.237	14.854	14.854	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.015	0.014	6.540	0.322	0.322	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.937	0.970	5.753	-17.744	-17.744	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.102	0.069	6.260	0.675	0.675	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.918	-0.968	4.707	25.048	25.262	-0.001	-0.047	-0.166	0.000
134	A	261	ASN	0	-0.044	-0.024	2.011	-5.688	-1.765	3.319	-3.330	-3.912	-0.031
135	A	262	LEU	0	0.004	0.019	3.074	0.526	-0.022	-0.009	0.831	-0.275	-0.001
136	A	263	LEU	0	-0.044	-0.028	2.401	-1.225	3.532	3.250	-1.869	-6.137	0.017
137	A	264	LEU	0	0.041	0.021	5.270	-3.190	-3.190	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.004	-0.002	5.291	1.628	1.628	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.018	-0.034	7.282	0.799	0.799	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.038	-0.004	8.930	0.016	0.016	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.011	0.003	10.125	-0.485	-0.485	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.866	-0.924	10.298	19.640	19.640	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.019	0.011	9.444	1.960	1.960	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.800	0.892	6.860	-19.960	-19.960	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.021	0.017	6.950	1.772	1.772	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.006	-0.009	2.767	-0.180	-0.533	4.994	-1.267	-3.373	-0.002
147	A	274	ASP	-1	-0.788	-0.906	3.867	12.743	13.457	0.013	-0.143	-0.584	0.000
148	A	275	PHE	0	0.017	0.031	2.407	-7.082	-4.846	8.038	-2.434	-7.839	0.010
149	A	276	GLY	0	-0.084	-0.062	2.226	1.947	2.331	5.076	-2.506	-2.954	-0.010
150	A	277	TRP	0	0.093	0.031	2.890	3.692	1.895	0.208	1.888	-0.299	0.001
151	A	278	SER	0	-0.074	-0.109	6.028	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.056	-0.033	4.971	0.637	0.637	0.000	0.000	0.000	0.000
153	A	280	HIS	0	-0.032	0.012	3.258	1.013	1.557	0.009	-0.106	-0.447	0.000
154	A	281	ALA	0	0.097	0.075	7.979	-0.334	-0.334	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.075	-0.024	9.238	-0.492	-0.492	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.041	-0.058	10.091	-0.354	-0.354	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.013	0.016	11.757	-0.294	-0.294	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.996	0.991	12.746	-12.492	-12.492	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.849	0.922	13.246	-15.173	-15.173	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.067	-0.063	14.823	0.194	0.194	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.060	-0.021	17.538	-0.402	-0.402	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.019	0.018	16.258	-0.177	-0.177	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.036	-0.033	15.025	-0.261	-0.261	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.015	0.013	11.449	0.441	0.441	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.060	-0.069	11.900	-0.920	-0.920	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.006	-0.010	12.806	0.110	0.110	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.815	-0.877	13.997	13.895	13.895	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.043	-0.063	11.244	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.046	-0.024	12.824	-0.285	-0.285	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.040	0.021	15.513	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.017	0.002	18.860	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.772	-0.879	20.741	9.463	9.463	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.030	0.002	13.814	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.003	0.001	18.067	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.952	-0.982	20.163	8.585	8.585	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.042	-0.017	21.874	-0.266	-0.266	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.869	0.962	22.871	-8.552	-8.552	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.016	-0.004	22.704	0.220	0.220	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.039	-0.029	17.810	0.205	0.205	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.831	-0.929	20.752	8.978	8.978	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.821	-0.921	18.530	9.573	9.573	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.793	0.910	18.583	-8.900	-8.900	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.021	0.017	14.896	0.145	0.145	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.739	-0.875	13.041	12.274	12.274	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.046	-0.022	15.484	0.355	0.355	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.031	0.024	16.726	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.009	-0.009	12.847	0.158	0.158	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.003	0.012	14.765	0.566	0.566	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.023	0.014	16.063	0.217	0.217	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.026	-0.018	15.111	0.150	0.150	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.002	-0.017	10.136	0.507	0.507	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.048	0.004	14.492	0.564	0.564	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.005	-0.040	17.683	0.147	0.147	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.795	-0.874	12.982	17.993	17.993	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.024	-0.010	11.578	0.862	0.862	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.032	0.028	16.520	0.230	0.230	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.054	-0.034	19.579	-0.241	-0.241	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.011	-0.008	17.375	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.889	0.947	16.923	-14.104	-14.104	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.063	0.035	14.581	-0.549	-0.549	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.021	-0.003	17.189	-0.319	-0.319	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.014	-0.026	19.342	-0.528	-0.528	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.878	-0.921	17.597	14.869	14.869	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.028	-0.029	19.788	-0.656	-0.656	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.006	0.005	20.679	0.840	0.840	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.001	0.007	22.372	0.086	0.086	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.084	0.043	17.130	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.042	0.001	20.896	0.117	0.117	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.824	-0.890	24.379	9.294	9.294	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.051	0.004	18.491	-0.101	-0.101	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.013	0.007	21.390	-0.157	-0.157	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.777	0.862	22.573	-9.426	-9.426	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.892	0.944	23.582	-10.986	-10.986	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.009	0.024	18.406	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.029	-0.018	22.578	-0.265	-0.265	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.855	0.937	25.173	-8.682	-8.682	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.047	-0.014	24.554	-0.114	-0.114	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.891	-0.945	25.806	8.838	8.838	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.020	-0.006	23.763	0.345	0.345	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.011	0.002	25.703	-0.274	-0.274	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.032	0.033	24.132	0.433	0.433	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.015	0.014	24.756	-0.338	-0.338	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.873	-0.948	27.937	9.373	9.373	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.077	-0.040	23.915	-0.122	-0.122	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.032	0.005	24.734	0.166	0.166	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.048	0.003	27.229	-0.527	-0.527	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.882	-0.963	28.388	8.986	8.986	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.007	0.002	29.251	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.053	0.026	24.244	0.042	0.042	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.888	0.926	25.142	-9.631	-9.631	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.794	-0.856	27.086	8.861	8.861	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.014	0.011	21.929	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.008	-0.009	21.221	0.007	0.007	0.000	0.000	0.000	0.000
234	A	361	SER	0	0.000	-0.022	23.422	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.766	0.881	26.274	-8.882	-8.882	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.013	-0.004	19.831	-0.186	-0.186	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.037	-0.009	19.716	0.041	0.041	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.945	0.989	23.157	-8.805	-8.805	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.056	0.016	24.407	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.013	-0.016	25.521	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.084	0.033	23.445	0.027	0.027	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.010	-0.019	24.937	0.169	0.169	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.035	-0.014	27.855	0.030	0.030	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.723	0.853	20.784	-9.657	-9.657	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.083	0.069	23.797	-0.147	-0.147	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.063	-0.040	23.619	0.235	0.235	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.043	0.009	18.237	0.074	0.074	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.789	0.854	22.231	-8.456	-8.456	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.834	-0.933	25.404	8.636	8.636	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.044	-0.016	20.395	0.022	0.022	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.033	-0.026	20.600	0.108	0.108	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.791	-0.840	24.061	8.653	8.653	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.031	-0.008	25.874	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.009	0.002	27.665	0.217	0.217	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.005	-0.028	21.652	0.166	0.166	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.002	0.013	21.427	0.323	0.323	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.043	-0.037	24.890	0.152	0.152	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.075	-0.042	27.909	0.041	0.041	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.089	-0.053	24.819	0.038	0.038	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.895	-0.928	22.128	12.943	12.943	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1389:ZZL)