FMO DATABASE

FMODB ID: P8JYP

Calculation Name: 2WTV-D-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: D

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	-3790826.346904
FMO2-HF: Nuclear repulsion	3684313.585378
FMO2-HF: Total energy	-106512.761527
FMO2-MP2: Total energy	-106827.185988

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.
-239.225	-200.698	68.316	-30.968	-75.879	-0.006

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

Summations of interaction energy for fragment #261(D: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.
-239.225	-200.698	68.316	-30.968	-75.879	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.993 / q_NPA : -0.986

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	D	128	TRP	1	0.800	0.887	15.294	-12.846	-12.846	0.000	0.000	0.000	0.000
2	D	129	ALA	0	0.083	0.045	17.364	-0.285	-0.285	0.000	0.000	0.000	0.000
3	D	130	LEU	0	0.050	0.019	13.819	0.585	0.585	0.000	0.000	0.000	0.000
4	D	131	GLU	-1	-0.900	-0.950	16.056	13.738	13.738	0.000	0.000	0.000	0.000
5	D	132	ASP	-1	-0.802	-0.886	16.372	13.193	13.193	0.000	0.000	0.000	0.000
6	D	133	PHE	0	-0.063	-0.029	12.405	0.507	0.507	0.000	0.000	0.000	0.000
7	D	134	GLU	-1	-0.949	-0.970	14.839	16.783	16.783	0.000	0.000	0.000	0.000
8	D	135	ILE	0	-0.036	-0.027	11.151	1.417	1.417	0.000	0.000	0.000	0.000
9	D	136	GLY	0	0.022	0.019	11.071	-0.778	-0.778	0.000	0.000	0.000	0.000
10	D	137	ARG	1	0.951	0.970	3.731	-57.525	-56.910	0.000	-0.187	-0.429	0.001
11	D	138	PRO	0	0.034	0.001	6.930	1.232	1.232	0.000	0.000	0.000	0.000
12	D	139	LEU	0	-0.049	-0.031	2.215	-2.571	2.324	2.216	-1.698	-5.414	0.013
13	D	140	GLY	0	0.029	0.012	2.396	1.973	3.442	1.675	-1.054	-2.089	-0.005
14	D	141	LYS	1	0.932	0.982	3.100	-22.684	-23.005	0.675	0.867	-1.222	-0.002
15	D	142	GLY	0	0.008	-0.003	3.871	-0.082	0.708	0.170	-0.260	-0.700	-0.003
16	D	143	LYS	1	0.845	0.906	4.484	-17.694	-17.574	0.007	-0.007	-0.120	0.000
17	D	144	PHE	0	0.017	0.012	7.836	-0.951	-0.951	0.000	0.000	0.000	0.000
18	D	145	GLY	0	0.043	0.031	7.762	-1.108	-1.108	0.000	0.000	0.000	0.000
19	D	146	ASN	0	-0.032	-0.006	5.170	1.903	2.067	-0.001	-0.009	-0.154	0.000
20	D	147	VAL	0	0.038	0.016	2.530	-6.990	-3.133	3.591	-1.528	-5.920	0.017
21	D	148	TYR	0	0.004	0.013	4.979	1.216	1.540	-0.001	-0.013	-0.310	0.000
22	D	149	LEU	0	0.034	0.029	5.374	-0.603	-0.603	0.000	0.000	0.000	0.000
23	D	150	ALA	0	-0.018	-0.006	7.577	-2.036	-2.036	0.000	0.000	0.000	0.000
24	D	151	ARG	1	0.933	0.964	10.088	-20.338	-20.338	0.000	0.000	0.000	0.000
25	D	152	GLU	-1	-0.772	-0.857	12.751	14.069	14.069	0.000	0.000	0.000	0.000
26	D	153	LYS	1	0.865	0.913	14.519	-14.947	-14.947	0.000	0.000	0.000	0.000
27	D	154	GLN	0	-0.033	-0.005	18.078	-0.120	-0.120	0.000	0.000	0.000	0.000
28	D	155	SER	0	-0.074	-0.074	15.992	0.170	0.170	0.000	0.000	0.000	0.000
29	D	156	LYS	1	0.935	0.972	16.015	-13.819	-13.819	0.000	0.000	0.000	0.000
30	D	157	PHE	0	0.014	0.020	9.280	1.235	1.235	0.000	0.000	0.000	0.000
31	D	158	ILE	0	-0.014	-0.008	7.422	0.252	0.252	0.000	0.000	0.000	0.000
32	D	159	LEU	0	-0.041	-0.011	6.448	-0.494	-0.494	0.000	0.000	0.000	0.000
33	D	160	ALA	0	0.014	-0.002	3.172	1.296	2.561	0.256	-0.403	-1.117	0.001
34	D	161	LEU	0	-0.014	-0.002	5.068	-2.741	-2.515	-0.001	-0.005	-0.221	0.000
35	D	162	LYS	1	0.904	0.967	2.143	-30.523	-29.188	3.337	-1.744	-2.928	0.021
36	D	163	VAL	0	-0.013	-0.001	5.926	-2.270	-2.270	0.000	0.000	0.000	0.000
37	D	164	LEU	0	-0.033	-0.019	6.700	0.833	0.833	0.000	0.000	0.000	0.000
38	D	165	PHE	0	0.016	-0.005	10.474	-0.967	-0.967	0.000	0.000	0.000	0.000
39	D	166	LYS	1	0.923	0.952	13.773	-12.199	-12.199	0.000	0.000	0.000	0.000
40	D	167	ALA	0	0.060	0.039	15.797	-0.208	-0.208	0.000	0.000	0.000	0.000
41	D	168	GLN	0	-0.032	-0.029	12.916	0.356	0.356	0.000	0.000	0.000	0.000
42	D	169	LEU	0	-0.022	-0.002	10.503	-0.087	-0.087	0.000	0.000	0.000	0.000
43	D	170	GLU	-1	-0.891	-0.955	14.031	10.808	10.808	0.000	0.000	0.000	0.000
44	D	171	LYS	1	0.912	0.953	17.475	-11.003	-11.003	0.000	0.000	0.000	0.000
45	D	172	ALA	0	-0.040	-0.008	13.685	-0.191	-0.191	0.000	0.000	0.000	0.000
46	D	173	GLY	0	0.037	0.030	15.426	-0.138	-0.138	0.000	0.000	0.000	0.000
47	D	174	VAL	0	-0.028	-0.013	10.709	-0.130	-0.130	0.000	0.000	0.000	0.000
48	D	175	GLU	-1	-0.923	-0.963	12.479	11.062	11.062	0.000	0.000	0.000	0.000
49	D	176	HIS	0	0.038	0.011	14.578	0.087	0.087	0.000	0.000	0.000	0.000
50	D	177	GLN	0	-0.084	-0.050	9.797	-0.206	-0.206	0.000	0.000	0.000	0.000
51	D	178	LEU	0	0.020	0.006	8.563	0.190	0.190	0.000	0.000	0.000	0.000
52	D	179	ARG	1	0.948	0.980	11.082	-11.319	-11.319	0.000	0.000	0.000	0.000
53	D	180	ARG	1	0.986	0.982	13.917	-10.766	-10.766	0.000	0.000	0.000	0.000
54	D	181	GLU	-1	-0.768	-0.866	7.878	13.346	13.346	0.000	0.000	0.000	0.000
55	D	182	VAL	0	-0.019	0.000	10.136	0.314	0.314	0.000	0.000	0.000	0.000
56	D	183	GLU	-1	-0.957	-0.980	11.795	10.733	10.733	0.000	0.000	0.000	0.000
57	D	184	ILE	0	0.069	0.040	13.065	-0.063	-0.063	0.000	0.000	0.000	0.000
58	D	185	GLN	0	0.011	0.012	8.692	-0.483	-0.483	0.000	0.000	0.000	0.000
59	D	186	SER	0	-0.087	-0.046	12.060	0.189	0.189	0.000	0.000	0.000	0.000
60	D	187	HIS	0	-0.006	0.002	13.593	0.035	0.035	0.000	0.000	0.000	0.000
61	D	188	LEU	0	-0.075	-0.023	12.295	-0.345	-0.345	0.000	0.000	0.000	0.000
62	D	189	ARG	1	0.897	0.933	12.765	-11.897	-11.897	0.000	0.000	0.000	0.000
63	D	190	HIS	0	0.059	0.030	12.528	-0.125	-0.125	0.000	0.000	0.000	0.000
64	D	191	PRO	0	0.036	0.025	11.684	0.736	0.736	0.000	0.000	0.000	0.000
65	D	192	ASN	0	0.031	0.014	10.950	0.100	0.100	0.000	0.000	0.000	0.000
66	D	193	ILE	0	-0.051	-0.012	9.597	0.209	0.209	0.000	0.000	0.000	0.000
67	D	194	LEU	0	-0.038	-0.004	2.096	-1.214	-0.860	4.001	-1.150	-3.205	-0.005
68	D	195	ARG	1	0.883	0.945	6.455	-15.416	-15.416	0.000	0.000	0.000	0.000
69	D	196	LEU	0	-0.002	-0.002	6.601	0.825	0.825	0.000	0.000	0.000	0.000
70	D	197	TYR	0	-0.040	-0.025	7.284	-0.782	-0.782	0.000	0.000	0.000	0.000
71	D	198	GLY	0	0.015	0.004	9.883	-0.987	-0.987	0.000	0.000	0.000	0.000
72	D	199	TYR	0	-0.028	-0.010	10.305	0.931	0.931	0.000	0.000	0.000	0.000
73	D	200	PHE	0	0.017	0.009	12.411	-0.781	-0.781	0.000	0.000	0.000	0.000
74	D	201	HIS	0	-0.013	-0.006	14.221	0.816	0.816	0.000	0.000	0.000	0.000
75	D	202	ASP	-1	-0.699	-0.795	16.699	13.336	13.336	0.000	0.000	0.000	0.000
76	D	203	ALA	0	0.019	-0.002	19.141	-0.021	-0.021	0.000	0.000	0.000	0.000
77	D	204	THR	0	-0.031	-0.013	18.031	-0.019	-0.019	0.000	0.000	0.000	0.000
78	D	205	ARG	1	0.894	0.923	12.944	-16.418	-16.418	0.000	0.000	0.000	0.000
79	D	206	VAL	0	0.004	0.000	10.915	-0.646	-0.646	0.000	0.000	0.000	0.000
80	D	207	TYR	0	-0.057	-0.040	10.309	1.469	1.469	0.000	0.000	0.000	0.000
81	D	208	LEU	0	0.009	-0.010	5.729	-0.924	-0.924	0.000	0.000	0.000	0.000
82	D	209	ILE	0	-0.017	-0.006	6.945	1.566	1.566	0.000	0.000	0.000	0.000
83	D	210	LEU	0	0.009	-0.013	2.721	-2.311	-0.782	0.390	-0.342	-1.577	-0.001
84	D	211	GLU	-1	-0.794	-0.900	4.772	21.035	21.451	-0.001	-0.082	-0.333	0.000
85	D	212	TYR	0	-0.028	-0.018	2.360	-18.377	-11.418	9.458	-5.262	-11.156	-0.002
86	D	213	ALA	0	0.040	0.005	1.918	-8.997	-14.513	14.537	-4.098	-4.923	0.026
87	D	214	PRO	0	-0.022	-0.017	1.933	-10.064	-9.666	7.731	-3.609	-4.519	-0.054
88	D	215	LEU	0	0.012	0.016	3.726	3.781	4.478	0.014	-0.112	-0.600	-0.001
89	D	216	GLY	0	-0.033	0.000	2.688	2.112	4.076	2.755	-2.028	-2.691	0.010
90	D	217	THR	0	-0.037	-0.035	3.568	-6.690	-6.578	0.080	1.277	-1.469	0.003
91	D	218	VAL	0	0.116	0.058	5.687	-0.085	-0.085	0.000	0.000	0.000	0.000
92	D	219	TYR	0	0.030	0.003	6.364	0.276	0.276	0.000	0.000	0.000	0.000
93	D	220	ARG	1	0.928	0.967	3.495	-61.965	-60.706	0.019	-0.538	-0.739	0.005
94	D	221	GLU	-1	-0.868	-0.933	9.287	27.758	27.758	0.000	0.000	0.000	0.000
95	D	222	LEU	0	-0.009	-0.009	11.310	-1.714	-1.714	0.000	0.000	0.000	0.000
96	D	223	GLN	0	-0.036	-0.017	10.383	-3.078	-3.078	0.000	0.000	0.000	0.000
97	D	224	LYS	1	0.878	0.947	10.772	-28.020	-28.020	0.000	0.000	0.000	0.000
98	D	225	LEU	0	-0.010	-0.012	13.678	-1.067	-1.067	0.000	0.000	0.000	0.000
99	D	226	SER	0	-0.049	-0.003	16.487	-1.576	-1.576	0.000	0.000	0.000	0.000
100	D	227	LYS	1	0.901	0.946	18.230	-13.651	-13.651	0.000	0.000	0.000	0.000
101	D	228	PHE	0	-0.047	-0.022	13.677	0.620	0.620	0.000	0.000	0.000	0.000
102	D	229	ASP	-1	-0.853	-0.914	19.480	13.688	13.688	0.000	0.000	0.000	0.000
103	D	230	GLU	-1	-0.783	-0.897	21.551	11.180	11.180	0.000	0.000	0.000	0.000
104	D	231	GLN	0	0.066	0.053	21.196	0.366	0.366	0.000	0.000	0.000	0.000
105	D	232	ARG	1	0.872	0.947	13.011	-20.371	-20.371	0.000	0.000	0.000	0.000
106	D	233	THR	0	-0.042	-0.032	18.027	0.557	0.557	0.000	0.000	0.000	0.000
107	D	234	ALA	0	0.046	0.023	18.715	0.063	0.063	0.000	0.000	0.000	0.000
108	D	235	THR	0	0.063	0.026	17.315	-0.353	-0.353	0.000	0.000	0.000	0.000
109	D	236	TYR	0	-0.040	-0.011	12.567	0.680	0.680	0.000	0.000	0.000	0.000
110	D	237	ILE	0	-0.021	-0.019	16.094	-0.036	-0.036	0.000	0.000	0.000	0.000
111	D	238	THR	0	0.026	0.016	18.022	-0.539	-0.539	0.000	0.000	0.000	0.000
112	D	239	GLU	-1	-0.850	-0.938	14.459	16.772	16.772	0.000	0.000	0.000	0.000
113	D	240	LEU	0	-0.005	-0.013	11.475	-0.158	-0.158	0.000	0.000	0.000	0.000
114	D	241	ALA	0	0.028	0.024	15.414	-0.339	-0.339	0.000	0.000	0.000	0.000
115	D	242	ASN	0	0.017	0.004	18.101	-0.804	-0.804	0.000	0.000	0.000	0.000
116	D	243	ALA	0	-0.021	-0.009	14.381	-0.297	-0.297	0.000	0.000	0.000	0.000
117	D	244	LEU	0	0.026	-0.002	13.826	-0.286	-0.286	0.000	0.000	0.000	0.000
118	D	245	SER	0	0.005	0.010	16.860	-0.462	-0.462	0.000	0.000	0.000	0.000
119	D	246	TYR	0	0.038	0.024	15.547	-0.279	-0.279	0.000	0.000	0.000	0.000
120	D	247	CYS	0	-0.046	-0.014	14.633	-0.108	-0.108	0.000	0.000	0.000	0.000
121	D	248	HIS	0	-0.019	-0.030	17.351	-0.501	-0.501	0.000	0.000	0.000	0.000
122	D	249	SER	0	-0.104	-0.051	20.109	-0.377	-0.377	0.000	0.000	0.000	0.000
123	D	250	LYS	1	0.875	0.933	18.304	-10.912	-10.912	0.000	0.000	0.000	0.000
124	D	251	ARG	1	0.905	0.948	19.359	-8.615	-8.615	0.000	0.000	0.000	0.000
125	D	252	VAL	0	-0.034	-0.004	13.676	0.031	0.031	0.000	0.000	0.000	0.000
126	D	253	ILE	0	0.023	-0.002	16.348	0.075	0.075	0.000	0.000	0.000	0.000
127	D	254	HIS	0	-0.020	0.001	13.705	0.207	0.207	0.000	0.000	0.000	0.000
128	D	255	ARG	1	0.853	0.934	7.421	-14.540	-14.540	0.000	0.000	0.000	0.000
129	D	256	ASP	-1	-0.840	-0.903	5.792	13.586	13.586	0.000	0.000	0.000	0.000
130	D	257	ILE	0	-0.003	-0.009	7.729	0.609	0.609	0.000	0.000	0.000	0.000
131	D	258	LYS	1	0.891	0.940	7.331	-13.517	-13.517	0.000	0.000	0.000	0.000
132	D	259	PRO	0	0.047	0.025	7.243	0.703	0.703	0.000	0.000	0.000	0.000
133	D	260	GLU	-1	-0.891	-0.967	5.082	20.076	20.076	0.000	0.000	0.000	0.000
134	D	261	ASN	0	-0.050	-0.022	2.703	-10.267	-6.184	0.711	-2.066	-2.728	-0.024
135	D	262	LEU	0	-0.023	0.007	3.911	0.391	0.574	-0.001	0.011	-0.193	0.000
136	D	263	LEU	0	-0.050	-0.039	2.585	-2.105	1.896	5.105	-2.108	-6.998	0.017
137	D	264	LEU	0	0.029	0.018	5.268	-3.555	-3.555	0.000	0.000	0.000	0.000
138	D	265	GLY	0	0.011	0.000	5.325	2.442	2.442	0.000	0.000	0.000	0.000
139	D	266	SER	0	-0.073	-0.050	7.424	0.229	0.229	0.000	0.000	0.000	0.000
140	D	267	ALA	0	0.002	0.009	9.093	-0.318	-0.318	0.000	0.000	0.000	0.000
141	D	268	GLY	0	-0.036	-0.007	10.185	-0.783	-0.783	0.000	0.000	0.000	0.000
142	D	269	GLU	-1	-0.770	-0.884	10.848	19.939	19.939	0.000	0.000	0.000	0.000
143	D	270	LEU	0	-0.041	-0.025	9.667	2.109	2.109	0.000	0.000	0.000	0.000
144	D	271	LYS	1	0.804	0.903	5.936	-21.213	-21.213	0.000	0.000	0.000	0.000
145	D	272	ILE	0	-0.023	-0.003	7.290	1.475	1.475	0.000	0.000	0.000	0.000
146	D	273	ALA	0	0.002	0.017	3.108	-1.385	0.144	1.446	-0.681	-2.295	0.004
147	D	274	ASP	-1	-0.798	-0.917	4.285	14.840	15.590	0.005	-0.108	-0.647	0.000
148	D	275	PHE	0	-0.002	-0.018	2.525	-3.126	-1.146	2.452	-1.425	-3.007	-0.016
149	D	276	GLY	0	0.089	0.044	2.050	-2.657	-1.501	3.840	-2.678	-2.319	-0.005
150	D	277	TRP	0	-0.035	-0.028	3.039	3.547	2.474	-0.004	1.489	-0.413	-0.001
151	D	278	SER	0	-0.076	-0.050	3.330	2.025	2.428	0.004	-0.077	-0.330	0.000
152	D	279	VAL	0	-0.021	-0.013	2.217	-0.398	2.013	3.851	-1.323	-4.938	0.007
153	D	280	HIS	0	-0.006	-0.009	5.204	-2.935	-2.742	-0.001	-0.017	-0.175	0.000
154	D	281	ALA	0	-0.006	0.010	6.529	1.318	1.318	0.000	0.000	0.000	0.000
155	D	282	PRO	0	0.023	0.005	6.203	0.246	0.246	0.000	0.000	0.000	0.000
156	D	283	SER	0	0.016	0.009	9.006	-0.925	-0.925	0.000	0.000	0.000	0.000
157	D	284	SER	0	0.009	-0.001	11.842	-0.223	-0.223	0.000	0.000	0.000	0.000
158	D	285	ARG	1	0.817	0.934	9.750	-19.861	-19.861	0.000	0.000	0.000	0.000
159	D	286	ARG	1	0.859	0.955	10.645	-16.275	-16.275	0.000	0.000	0.000	0.000
160	D	287	THR	0	0.043	0.010	11.235	0.874	0.874	0.000	0.000	0.000	0.000
161	D	288	THR	0	0.025	-0.001	8.817	-0.277	-0.277	0.000	0.000	0.000	0.000
162	D	289	LEU	0	-0.012	0.002	10.645	-0.284	-0.284	0.000	0.000	0.000	0.000
163	D	290	CYS	0	0.048	0.009	13.830	-0.381	-0.381	0.000	0.000	0.000	0.000
164	D	291	GLY	0	0.015	-0.016	11.032	-0.084	-0.084	0.000	0.000	0.000	0.000
165	D	292	THR	0	-0.089	-0.062	9.393	-0.263	-0.263	0.000	0.000	0.000	0.000
166	D	293	LEU	0	0.020	0.014	11.892	-0.270	-0.270	0.000	0.000	0.000	0.000
167	D	294	ASP	-1	-0.817	-0.929	14.350	12.491	12.491	0.000	0.000	0.000	0.000
168	D	295	TYR	0	-0.082	-0.100	12.601	-0.031	-0.031	0.000	0.000	0.000	0.000
169	D	296	LEU	0	-0.082	-0.026	14.319	-0.155	-0.155	0.000	0.000	0.000	0.000
170	D	297	PRO	0	0.032	0.020	16.613	-0.118	-0.118	0.000	0.000	0.000	0.000
171	D	298	PRO	0	0.038	0.009	19.777	-0.057	-0.057	0.000	0.000	0.000	0.000
172	D	299	GLU	-1	-0.754	-0.885	21.852	9.041	9.041	0.000	0.000	0.000	0.000
173	D	300	MET	0	-0.038	-0.005	15.952	-0.056	-0.056	0.000	0.000	0.000	0.000
174	D	301	ILE	0	0.010	0.017	19.380	-0.089	-0.089	0.000	0.000	0.000	0.000
175	D	302	GLU	-1	-0.816	-0.860	21.712	8.004	8.004	0.000	0.000	0.000	0.000
176	D	303	GLY	0	-0.045	-0.018	23.522	-0.242	-0.242	0.000	0.000	0.000	0.000
177	D	304	ARG	1	0.828	0.900	24.570	-8.146	-8.146	0.000	0.000	0.000	0.000
178	D	305	MET	0	-0.025	-0.017	23.707	0.188	0.188	0.000	0.000	0.000	0.000
179	D	306	HIS	0	-0.034	-0.021	18.190	0.152	0.152	0.000	0.000	0.000	0.000
180	D	307	ASP	-1	-0.813	-0.910	21.821	8.668	8.668	0.000	0.000	0.000	0.000
181	D	308	GLU	-1	-0.829	-0.941	19.638	9.168	9.168	0.000	0.000	0.000	0.000
182	D	309	LYS	1	0.865	0.948	19.854	-8.398	-8.398	0.000	0.000	0.000	0.000
183	D	310	VAL	0	-0.006	0.003	16.172	0.116	0.116	0.000	0.000	0.000	0.000
184	D	311	ASP	-1	-0.776	-0.883	15.014	11.647	11.647	0.000	0.000	0.000	0.000
185	D	312	LEU	0	-0.035	-0.017	17.110	0.376	0.376	0.000	0.000	0.000	0.000
186	D	313	TRP	0	0.032	0.022	17.556	-0.029	-0.029	0.000	0.000	0.000	0.000
187	D	314	SER	0	-0.012	-0.011	13.825	0.251	0.251	0.000	0.000	0.000	0.000
188	D	315	LEU	0	0.014	0.002	15.749	0.453	0.453	0.000	0.000	0.000	0.000
189	D	316	GLY	0	0.010	0.006	17.044	0.235	0.235	0.000	0.000	0.000	0.000
190	D	317	VAL	0	-0.006	-0.003	15.795	0.097	0.097	0.000	0.000	0.000	0.000
191	D	318	LEU	0	-0.016	0.001	11.688	0.340	0.340	0.000	0.000	0.000	0.000
192	D	319	CYS	0	-0.043	0.000	15.200	0.480	0.480	0.000	0.000	0.000	0.000
193	D	320	TYR	0	0.016	-0.003	18.267	0.136	0.136	0.000	0.000	0.000	0.000
194	D	321	GLU	-1	-0.704	-0.795	13.465	16.179	16.179	0.000	0.000	0.000	0.000
195	D	322	PHE	0	-0.026	-0.021	12.061	0.739	0.739	0.000	0.000	0.000	0.000
196	D	323	LEU	0	0.020	0.028	16.909	0.223	0.223	0.000	0.000	0.000	0.000
197	D	324	VAL	0	-0.056	-0.040	19.972	-0.218	-0.218	0.000	0.000	0.000	0.000
198	D	325	GLY	0	0.024	0.012	17.665	-0.044	-0.044	0.000	0.000	0.000	0.000
199	D	326	LYS	1	0.831	0.926	17.156	-11.557	-11.557	0.000	0.000	0.000	0.000
200	D	327	PRO	0	0.024	0.013	15.297	-0.247	-0.247	0.000	0.000	0.000	0.000
201	D	328	PRO	0	-0.004	-0.006	17.785	-0.197	-0.197	0.000	0.000	0.000	0.000
202	D	329	PHE	0	0.007	-0.009	20.057	-0.378	-0.378	0.000	0.000	0.000	0.000
203	D	330	GLU	-1	-0.940	-0.950	16.813	13.346	13.346	0.000	0.000	0.000	0.000
204	D	331	ALA	0	-0.022	-0.016	20.553	-0.251	-0.251	0.000	0.000	0.000	0.000
205	D	332	ASN	0	-0.011	-0.010	22.098	0.346	0.346	0.000	0.000	0.000	0.000
206	D	333	THR	0	-0.014	0.008	23.995	0.075	0.075	0.000	0.000	0.000	0.000
207	D	334	TYR	0	0.042	0.023	17.230	0.153	0.153	0.000	0.000	0.000	0.000
208	D	335	GLN	0	0.092	0.021	21.940	0.200	0.200	0.000	0.000	0.000	0.000
209	D	336	GLU	-1	-0.851	-0.931	25.137	8.629	8.629	0.000	0.000	0.000	0.000
210	D	337	THR	0	0.031	0.024	19.277	-0.022	-0.022	0.000	0.000	0.000	0.000
211	D	338	TYR	0	-0.035	-0.045	21.923	-0.067	-0.067	0.000	0.000	0.000	0.000
212	D	339	LYS	1	0.928	0.963	23.176	-8.242	-8.242	0.000	0.000	0.000	0.000
213	D	340	ARG	1	0.900	0.945	24.309	-9.752	-9.752	0.000	0.000	0.000	0.000
214	D	341	ILE	0	0.027	0.024	19.367	-0.150	-0.150	0.000	0.000	0.000	0.000
215	D	342	SER	0	-0.090	-0.043	23.475	-0.192	-0.192	0.000	0.000	0.000	0.000
216	D	343	ARG	1	0.879	0.928	26.100	-7.974	-7.974	0.000	0.000	0.000	0.000
217	D	344	VAL	0	-0.017	0.003	25.452	-0.119	-0.119	0.000	0.000	0.000	0.000
218	D	345	GLU	-1	-0.976	-0.984	26.762	8.361	8.361	0.000	0.000	0.000	0.000
219	D	346	PHE	0	-0.021	-0.022	24.851	0.277	0.277	0.000	0.000	0.000	0.000
220	D	347	THR	0	0.009	0.009	26.698	-0.197	-0.197	0.000	0.000	0.000	0.000
221	D	348	PHE	0	0.029	0.018	25.012	0.377	0.377	0.000	0.000	0.000	0.000
222	D	349	PRO	0	0.011	0.010	25.100	-0.275	-0.275	0.000	0.000	0.000	0.000
223	D	350	ASP	-1	-0.882	-0.952	28.304	8.891	8.891	0.000	0.000	0.000	0.000
224	D	351	PHE	0	-0.075	-0.039	24.177	-0.083	-0.083	0.000	0.000	0.000	0.000
225	D	352	VAL	0	-0.033	0.002	25.265	0.176	0.176	0.000	0.000	0.000	0.000
226	D	353	THR	0	0.019	-0.009	27.684	-0.523	-0.523	0.000	0.000	0.000	0.000
227	D	354	GLU	-1	-0.865	-0.957	29.224	8.454	8.454	0.000	0.000	0.000	0.000
228	D	355	GLY	0	-0.010	0.004	29.815	-0.071	-0.071	0.000	0.000	0.000	0.000
229	D	356	ALA	0	0.049	0.030	24.879	0.045	0.045	0.000	0.000	0.000	0.000
230	D	357	ARG	1	0.893	0.939	25.889	-9.123	-9.123	0.000	0.000	0.000	0.000
231	D	358	ASP	-1	-0.794	-0.867	28.058	8.510	8.510	0.000	0.000	0.000	0.000
232	D	359	LEU	0	0.009	0.007	22.692	-0.077	-0.077	0.000	0.000	0.000	0.000
233	D	360	ILE	0	0.013	-0.005	21.983	-0.012	-0.012	0.000	0.000	0.000	0.000
234	D	361	SER	0	-0.013	-0.014	24.239	-0.108	-0.108	0.000	0.000	0.000	0.000
235	D	362	ARG	1	0.768	0.879	27.157	-8.562	-8.562	0.000	0.000	0.000	0.000
236	D	363	LEU	0	0.003	0.007	20.917	-0.155	-0.155	0.000	0.000	0.000	0.000
237	D	364	LEU	0	-0.034	-0.008	20.570	-0.003	-0.003	0.000	0.000	0.000	0.000
238	D	365	LYS	1	0.929	0.978	24.127	-8.395	-8.395	0.000	0.000	0.000	0.000
239	D	366	HIS	0	-0.002	-0.006	25.547	0.088	0.088	0.000	0.000	0.000	0.000
240	D	367	ASN	0	0.030	0.011	26.475	0.139	0.139	0.000	0.000	0.000	0.000
241	D	368	PRO	0	0.076	0.033	24.419	0.023	0.023	0.000	0.000	0.000	0.000
242	D	369	SER	0	-0.010	-0.017	25.963	0.053	0.053	0.000	0.000	0.000	0.000
243	D	370	GLN	0	-0.089	-0.047	28.934	0.020	0.020	0.000	0.000	0.000	0.000
244	D	371	ARG	1	0.723	0.878	21.970	-9.217	-9.217	0.000	0.000	0.000	0.000
245	D	372	PRO	0	0.041	0.024	24.904	-0.154	-0.154	0.000	0.000	0.000	0.000
246	D	373	MET	0	-0.030	-0.025	25.121	0.177	0.177	0.000	0.000	0.000	0.000
247	D	374	LEU	0	0.044	0.011	19.767	0.059	0.059	0.000	0.000	0.000	0.000
248	D	375	ARG	1	0.876	0.936	23.623	-8.342	-8.342	0.000	0.000	0.000	0.000
249	D	376	GLU	-1	-0.851	-0.926	26.577	8.343	8.343	0.000	0.000	0.000	0.000
250	D	377	VAL	0	-0.041	-0.018	21.469	-0.003	-0.003	0.000	0.000	0.000	0.000
251	D	378	LEU	0	-0.033	-0.029	21.790	0.109	0.109	0.000	0.000	0.000	0.000
252	D	379	GLU	-1	-0.863	-0.912	25.032	8.670	8.670	0.000	0.000	0.000	0.000
253	D	380	HIS	0	-0.060	-0.025	26.658	-0.128	-0.128	0.000	0.000	0.000	0.000
254	D	381	PRO	0	0.029	0.004	28.313	0.238	0.238	0.000	0.000	0.000	0.000
255	D	382	TRP	0	-0.001	-0.020	22.089	0.161	0.161	0.000	0.000	0.000	0.000
256	D	383	ILE	0	-0.014	0.001	22.385	0.317	0.317	0.000	0.000	0.000	0.000
257	D	384	THR	0	0.003	-0.012	25.765	0.291	0.291	0.000	0.000	0.000	0.000
258	D	385	ALA	0	-0.068	-0.030	28.512	0.015	0.015	0.000	0.000	0.000	0.000
259	D	386	ASN	0	-0.088	-0.046	25.120	0.076	0.076	0.000	0.000	0.000	0.000
260	D	387	SER	-1	-0.943	-0.952	22.326	12.625	12.625	0.000	0.000	0.000	0.000

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