FMO DATABASE

FMODB ID: PJM9X

Calculation Name: 2WTV-B-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: B

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	-3784348.958581
FMO2-HF: Nuclear repulsion	3677836.242503
FMO2-HF: Total energy	-106512.716078
FMO2-MP2: Total energy	-106827.083382

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.
-260.200	-218.432	75.570	-36.469	-80.867	-0.048

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

Summations of interaction energy for fragment #261(B: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.
-260.2	-218.432	75.57	-36.469	-80.867	0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.964

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	B	128	TRP	1	0.792	0.884	14.451	-12.609	-12.609	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.083	0.047	17.268	-0.318	-0.318	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.060	0.028	13.783	0.582	0.582	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.899	-0.951	16.422	13.131	13.131	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.789	-0.885	16.113	13.036	13.036	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.068	-0.036	12.084	0.539	0.539	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.893	-0.931	15.031	16.061	16.061	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.014	-0.018	11.110	1.318	1.318	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.020	0.015	11.274	-0.900	-0.900	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.955	0.974	4.327	-48.750	-48.509	-0.001	-0.014	-0.226	0.000
11	B	138	PRO	0	0.018	-0.006	6.617	0.631	0.631	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.025	-0.012	2.071	-3.433	1.690	3.983	-2.284	-6.822	0.017
13	B	140	GLY	0	0.007	-0.002	2.226	3.407	5.291	2.371	-1.636	-2.620	-0.008
14	B	141	LYS	1	0.938	0.972	2.897	-25.266	-26.134	0.454	1.434	-1.021	-0.002
15	B	142	GLY	0	0.026	-0.001	3.508	0.376	1.488	0.555	-0.523	-1.144	-0.006
16	B	143	LYS	1	0.841	0.924	4.264	-18.568	-18.447	0.018	0.022	-0.161	0.000
17	B	144	PHE	0	0.047	0.016	7.740	-0.903	-0.903	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.025	0.012	7.579	-1.313	-1.313	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.041	0.000	4.854	2.350	2.556	0.000	-0.015	-0.190	0.000
20	B	147	VAL	0	0.013	0.021	2.627	-7.409	-3.278	3.534	-1.570	-6.095	0.019
21	B	148	TYR	0	-0.003	0.006	4.731	2.115	2.448	-0.001	-0.016	-0.316	0.000
22	B	149	LEU	0	0.020	0.021	5.742	-0.800	-0.800	0.000	0.000	0.000	0.000
23	B	150	ALA	0	-0.016	0.000	7.621	-1.983	-1.983	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.849	0.936	10.108	-16.757	-16.757	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.795	-0.886	12.687	13.573	13.573	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.874	0.914	14.490	-14.333	-14.333	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.015	0.001	18.120	-0.476	-0.476	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.023	-0.026	15.512	0.175	0.175	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.857	0.927	16.184	-14.006	-14.006	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.010	0.010	9.344	0.994	0.994	0.000	0.000	0.000	0.000
31	B	158	ILE	0	0.000	-0.001	7.642	0.318	0.318	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.024	-0.015	6.320	-0.449	-0.449	0.000	0.000	0.000	0.000
33	B	160	ALA	0	-0.001	-0.008	3.044	1.125	2.571	0.461	-0.505	-1.402	0.002
34	B	161	LEU	0	0.016	0.008	4.957	-2.632	-2.374	-0.001	-0.008	-0.249	0.000
35	B	162	LYS	1	0.929	0.977	2.327	-35.037	-31.816	2.055	-1.966	-3.309	0.021
36	B	163	VAL	0	-0.017	-0.003	5.993	-2.354	-2.354	0.000	0.000	0.000	0.000
37	B	164	LEU	0	-0.021	-0.016	6.695	0.848	0.848	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.022	0.001	10.587	-1.072	-1.072	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.892	0.943	13.671	-12.109	-12.109	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.068	0.038	15.876	-0.188	-0.188	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.014	-0.019	11.836	0.284	0.284	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.016	-0.004	10.229	-0.067	-0.067	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.926	-0.960	13.845	10.682	10.682	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.938	0.977	17.119	-12.051	-12.051	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.054	-0.033	13.510	-0.208	-0.208	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.021	0.027	15.186	-0.131	-0.131	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.021	-0.011	10.514	-0.172	-0.172	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.925	-0.960	12.432	11.856	11.856	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.023	-0.008	14.397	0.361	0.361	0.000	0.000	0.000	0.000
50	B	177	GLN	0	-0.021	-0.005	9.845	-0.228	-0.228	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.026	0.012	8.290	0.157	0.157	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.929	0.970	11.082	-11.133	-11.133	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.965	0.975	14.198	-10.709	-10.709	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.788	-0.890	8.093	13.165	13.165	0.000	0.000	0.000	0.000
55	B	182	VAL	0	-0.029	-0.011	9.941	0.393	0.393	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.905	-0.945	11.611	10.889	10.889	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.001	-0.004	12.977	-0.073	-0.073	0.000	0.000	0.000	0.000
58	B	185	GLN	0	0.028	0.023	8.381	-0.617	-0.617	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.092	-0.043	11.769	0.184	0.184	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.037	-0.008	13.425	-0.157	-0.157	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.082	-0.037	11.993	-0.407	-0.407	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.880	0.923	12.609	-11.645	-11.645	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.065	0.030	12.914	-0.137	-0.137	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.036	0.024	11.974	0.638	0.638	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.007	-0.016	11.100	0.060	0.060	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.054	-0.015	9.593	0.264	0.264	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.040	-0.002	2.118	-1.290	-0.835	3.483	-1.019	-2.919	-0.007
68	B	195	ARG	1	1.008	1.008	6.591	-15.382	-15.382	0.000	0.000	0.000	0.000
69	B	196	LEU	0	0.009	-0.001	6.531	0.862	0.862	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.055	-0.029	7.364	-0.867	-0.867	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.015	0.006	10.010	-0.919	-0.919	0.000	0.000	0.000	0.000
72	B	199	TYR	0	0.001	0.004	10.440	1.030	1.030	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.019	0.010	12.590	-0.794	-0.794	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.011	-0.001	14.078	0.850	0.850	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.671	-0.790	16.481	13.266	13.266	0.000	0.000	0.000	0.000
76	B	203	ALA	0	0.019	0.002	19.096	0.001	0.001	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.037	-0.022	18.547	0.016	0.016	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.870	0.930	14.256	-13.813	-13.813	0.000	0.000	0.000	0.000
79	B	206	VAL	0	0.003	-0.002	10.624	-0.804	-0.804	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.063	-0.051	10.376	1.425	1.425	0.000	0.000	0.000	0.000
81	B	208	LEU	0	0.011	-0.007	6.099	-0.906	-0.906	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.013	-0.006	6.887	1.623	1.623	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.007	-0.010	2.755	-2.352	-0.715	0.502	-0.381	-1.758	-0.001
84	B	211	GLU	-1	-0.763	-0.868	4.737	19.751	20.181	-0.001	-0.078	-0.351	0.000
85	B	212	TYR	0	-0.052	-0.018	2.344	-17.034	-9.632	5.822	-4.261	-8.964	-0.001
86	B	213	ALA	0	0.044	0.019	2.009	-8.619	-11.357	10.274	-3.263	-4.272	0.024
87	B	214	PRO	0	-0.013	-0.022	1.915	-10.586	-9.751	7.710	-4.041	-4.504	-0.055
88	B	215	LEU	0	0.010	0.015	3.000	2.999	4.795	0.267	-0.744	-1.319	-0.008
89	B	216	GLY	0	0.004	0.021	2.780	2.615	4.536	2.054	-1.562	-2.412	0.005
90	B	217	THR	0	-0.038	-0.042	3.735	-5.418	-5.301	0.075	1.090	-1.282	0.002
91	B	218	VAL	0	0.073	0.040	5.963	0.248	0.248	0.000	0.000	0.000	0.000
92	B	219	TYR	0	-0.004	0.002	7.254	-0.612	-0.612	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.883	0.920	1.785	-89.345	-93.058	14.778	-5.802	-5.263	0.069
94	B	221	GLU	-1	-0.873	-0.929	9.005	29.500	29.500	0.000	0.000	0.000	0.000
95	B	222	LEU	0	-0.004	0.009	10.545	-1.737	-1.737	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.026	-0.016	11.938	-1.826	-1.826	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.884	0.955	8.525	-34.632	-34.632	0.000	0.000	0.000	0.000
98	B	225	LEU	0	-0.036	-0.033	12.973	-1.345	-1.345	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.057	-0.004	15.608	-1.614	-1.614	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.935	0.961	17.785	-13.886	-13.886	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.045	-0.020	13.128	0.543	0.543	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.864	-0.921	18.909	13.769	13.769	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.756	-0.885	20.951	11.301	11.301	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.089	0.068	20.644	-0.491	-0.491	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.878	0.955	12.615	-20.466	-20.466	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.020	-0.020	17.441	0.442	0.442	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.016	0.010	18.116	0.044	0.044	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.032	0.007	17.182	-0.313	-0.313	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.020	-0.004	12.356	0.660	0.660	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.028	-0.027	15.534	-0.109	-0.109	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.031	0.016	17.285	-0.443	-0.443	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.841	-0.941	14.703	16.440	16.440	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.016	-0.012	10.967	-0.137	-0.137	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.033	0.022	14.873	-0.349	-0.349	0.000	0.000	0.000	0.000
115	B	242	ASN	0	0.015	0.010	18.193	-0.824	-0.824	0.000	0.000	0.000	0.000
116	B	243	ALA	0	-0.023	-0.011	14.038	-0.339	-0.339	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.011	-0.006	13.237	-0.240	-0.240	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.005	0.008	16.254	-0.540	-0.540	0.000	0.000	0.000	0.000
119	B	246	TYR	0	0.016	0.019	15.596	-0.303	-0.303	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.011	0.010	14.244	-0.151	-0.151	0.000	0.000	0.000	0.000
121	B	248	HIS	0	-0.008	-0.008	16.953	-0.591	-0.591	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.103	-0.059	19.514	-0.408	-0.408	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.881	0.947	18.468	-10.938	-10.938	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.862	0.915	19.428	-9.059	-9.059	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.026	-0.006	13.410	0.033	0.033	0.000	0.000	0.000	0.000
126	B	253	ILE	0	-0.021	-0.025	16.415	0.160	0.160	0.000	0.000	0.000	0.000
127	B	254	HIS	0	0.035	0.021	10.960	0.037	0.037	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.854	0.938	7.901	-14.280	-14.280	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.852	-0.919	6.704	13.668	13.668	0.000	0.000	0.000	0.000
130	B	257	ILE	0	0.011	-0.005	7.465	0.427	0.427	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.899	0.954	6.562	-14.102	-14.102	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.065	0.045	7.043	0.664	0.664	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.813	-0.906	5.077	20.527	20.527	0.000	0.000	0.000	0.000
134	B	261	ASN	0	-0.109	-0.064	2.618	-9.532	-5.668	0.957	-1.925	-2.897	-0.025
135	B	262	LEU	0	-0.004	0.017	3.753	0.147	0.331	-0.001	0.036	-0.218	0.000
136	B	263	LEU	0	-0.043	-0.030	2.456	-1.803	2.555	3.567	-1.926	-6.000	0.018
137	B	264	LEU	0	0.027	0.019	5.536	-3.398	-3.398	0.000	0.000	0.000	0.000
138	B	265	GLY	0	0.025	0.001	5.379	2.096	2.096	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.027	-0.025	7.427	0.728	0.728	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.054	-0.014	8.800	0.016	0.016	0.000	0.000	0.000	0.000
141	B	268	GLY	0	-0.024	-0.007	9.967	-0.661	-0.661	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.852	-0.917	10.576	19.269	19.269	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.015	0.009	9.645	1.907	1.907	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.751	0.872	6.525	-20.161	-20.161	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.012	0.001	7.295	1.454	1.454	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.029	-0.006	3.049	-1.554	-0.211	2.302	-0.895	-2.750	0.004
147	B	274	ASP	-1	-0.795	-0.918	4.242	14.502	15.314	0.008	-0.129	-0.691	0.000
148	B	275	PHE	0	-0.011	-0.017	2.518	-3.713	-1.241	2.270	-1.577	-3.165	-0.016
149	B	276	GLY	0	0.063	0.030	2.014	-3.634	-2.334	3.784	-2.494	-2.590	-0.011
150	B	277	TRP	0	-0.025	-0.026	3.077	2.958	2.278	-0.011	1.076	-0.384	-0.001
151	B	278	SER	0	-0.077	-0.050	3.069	2.539	3.100	0.012	-0.126	-0.447	0.000
152	B	279	VAL	0	0.010	-0.003	2.238	0.710	2.663	4.291	-1.350	-4.893	0.008
153	B	280	HIS	0	-0.037	-0.012	5.200	-3.876	-3.625	-0.001	-0.017	-0.233	0.000
154	B	281	ALA	0	0.010	0.013	6.821	1.015	1.015	0.000	0.000	0.000	0.000
155	B	282	PRO	0	0.037	0.013	7.214	0.965	0.965	0.000	0.000	0.000	0.000
156	B	283	SER	0	-0.003	-0.010	9.776	-1.201	-1.201	0.000	0.000	0.000	0.000
157	B	284	SER	0	0.027	0.017	13.396	-0.573	-0.573	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.714	0.837	10.101	-17.873	-17.873	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.882	0.937	13.390	-12.361	-12.361	0.000	0.000	0.000	0.000
160	B	287	THR	0	-0.037	-0.021	12.444	-0.304	-0.304	0.000	0.000	0.000	0.000
161	B	288	THR	0	0.039	0.010	14.548	-0.404	-0.404	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.022	0.010	15.493	0.285	0.285	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.022	-0.015	15.184	-0.166	-0.166	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.012	0.013	11.931	0.129	0.129	0.000	0.000	0.000	0.000
165	B	292	THR	0	0.004	-0.009	9.969	-0.058	-0.058	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.038	0.026	12.428	-0.251	-0.251	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.834	-0.937	15.303	12.556	12.556	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.031	-0.052	12.623	-0.063	-0.063	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.073	-0.016	14.706	-0.213	-0.213	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.043	0.018	16.140	-0.126	-0.126	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.047	0.018	19.204	-0.068	-0.068	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.743	-0.868	21.235	9.223	9.223	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.061	-0.034	15.869	-0.034	-0.034	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.065	-0.023	20.391	0.000	0.000	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.840	-0.872	22.486	8.135	8.135	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.025	-0.016	24.809	-0.281	-0.281	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.919	0.953	24.024	-7.548	-7.548	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.009	-0.002	24.323	-0.038	-0.038	0.000	0.000	0.000	0.000
179	B	306	HIS	0	-0.025	-0.021	18.817	0.312	0.312	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.817	-0.889	21.263	8.692	8.692	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.875	-0.956	19.065	9.176	9.176	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.855	0.940	19.260	-8.546	-8.546	0.000	0.000	0.000	0.000
183	B	310	VAL	0	-0.010	0.000	15.471	0.138	0.138	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.761	-0.884	14.375	11.773	11.773	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.049	-0.026	16.317	0.375	0.375	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.045	0.024	17.200	0.011	0.011	0.000	0.000	0.000	0.000
187	B	314	SER	0	-0.017	-0.010	13.352	0.340	0.340	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.027	0.013	15.309	0.486	0.486	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.021	0.017	16.671	0.245	0.245	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.031	-0.015	15.578	0.096	0.096	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.028	-0.011	11.410	0.357	0.357	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.035	-0.010	14.898	0.501	0.501	0.000	0.000	0.000	0.000
193	B	320	TYR	0	0.014	0.000	17.834	0.112	0.112	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.752	-0.849	13.152	16.553	16.553	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.035	-0.020	11.627	0.741	0.741	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.027	0.021	16.440	0.255	0.255	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.079	-0.042	19.614	-0.274	-0.274	0.000	0.000	0.000	0.000
198	B	325	GLY	0	0.022	0.010	17.551	-0.107	-0.107	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.915	0.965	16.835	-11.840	-11.840	0.000	0.000	0.000	0.000
200	B	327	PRO	0	-0.023	-0.013	15.470	-0.481	-0.481	0.000	0.000	0.000	0.000
201	B	328	PRO	0	0.026	0.011	17.689	-0.217	-0.217	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.010	-0.008	20.110	-0.340	-0.340	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.911	-0.940	17.510	13.907	13.907	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.050	-0.027	20.817	-0.396	-0.396	0.000	0.000	0.000	0.000
205	B	332	ASN	0	0.021	0.009	22.783	0.626	0.626	0.000	0.000	0.000	0.000
206	B	333	THR	0	0.012	0.009	24.983	-0.030	-0.030	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.003	-0.008	17.851	0.107	0.107	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.007	0.002	23.048	-0.069	-0.069	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.902	-0.955	26.155	9.503	9.503	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.067	0.040	19.845	-0.072	-0.072	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.040	0.014	20.253	0.011	0.011	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.893	0.942	23.871	-8.584	-8.584	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.908	0.952	24.789	-9.839	-9.839	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.020	0.035	19.660	-0.128	-0.128	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.072	-0.055	23.683	-0.184	-0.184	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.883	0.935	26.267	-8.237	-8.237	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.012	-0.001	25.335	-0.106	-0.106	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.967	-0.975	26.777	8.392	8.392	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.022	-0.029	25.002	0.278	0.278	0.000	0.000	0.000	0.000
220	B	347	THR	0	-0.004	0.001	26.702	-0.304	-0.304	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.031	0.011	24.589	0.414	0.414	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.012	0.009	24.973	-0.288	-0.288	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.884	-0.953	28.168	9.155	9.155	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.066	-0.036	23.878	-0.095	-0.095	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.035	0.003	24.924	0.126	0.126	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.036	-0.011	27.350	-0.511	-0.511	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.879	-0.956	28.836	8.599	8.599	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.002	0.005	29.192	-0.041	-0.041	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.066	0.027	24.373	0.031	0.031	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.886	0.948	25.335	-9.235	-9.235	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.804	-0.855	27.555	8.573	8.573	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.020	0.007	22.142	-0.073	-0.073	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.011	0.000	21.470	0.012	0.012	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.020	-0.013	23.817	-0.066	-0.066	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.796	0.881	26.727	-8.591	-8.591	0.000	0.000	0.000	0.000
236	B	363	LEU	0	0.005	0.001	20.322	-0.144	-0.144	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.044	-0.012	20.180	-0.009	-0.009	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.909	0.969	23.685	-8.500	-8.500	0.000	0.000	0.000	0.000
239	B	366	HIS	0	-0.024	-0.036	25.149	0.080	0.080	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.036	0.026	26.326	0.097	0.097	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.091	0.037	23.813	0.030	0.030	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.047	-0.032	25.415	0.059	0.059	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.060	-0.034	28.148	0.025	0.025	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.702	0.853	21.296	-9.307	-9.307	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.050	0.026	24.336	-0.121	-0.121	0.000	0.000	0.000	0.000
246	B	373	MET	0	-0.041	-0.020	24.337	0.192	0.192	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.038	0.011	18.859	0.076	0.076	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.788	0.845	22.790	-8.335	-8.335	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.852	-0.939	25.888	8.403	8.403	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.024	-0.009	20.883	0.018	0.018	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.027	-0.022	21.040	0.098	0.098	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.792	-0.838	24.283	8.571	8.571	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.061	-0.032	26.032	-0.115	-0.115	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.016	-0.008	27.792	0.194	0.194	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.017	-0.026	21.452	0.136	0.136	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.004	0.003	21.845	0.290	0.290	0.000	0.000	0.000	0.000
257	B	384	THR	0	0.000	-0.012	25.110	0.218	0.218	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.059	-0.015	27.738	-0.029	-0.029	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.094	-0.050	24.826	0.106	0.106	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.910	-0.932	21.953	12.635	12.635	0.000	0.000	0.000	0.000

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