FMO DATABASE

FMODB ID: PGQ1P

Calculation Name: 2WTW-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: 2WTW

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3781783.763286
FMO2-HF: Nuclear repulsion	3675273.355709
FMO2-HF: Total energy	-106510.407576
FMO2-MP2: Total energy	-106825.031368

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.
-243.219	-246.328	122.044	-38.332	-80.603	-0.051

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.
-243.219	-246.328	122.044	-38.332	-80.603	0.051

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 : -0.951 / q_NPA : -0.931

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	0.826	0.903	15.227	-12.416	-12.416	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.119	0.070	17.343	-0.091	-0.091	0.000	0.000	0.000	0.000
3	A	130	LEU	0	-0.009	-0.008	13.933	0.446	0.446	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.909	-0.947	15.766	12.882	12.882	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.795	-0.882	16.099	12.664	12.664	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.046	-0.022	11.378	0.472	0.472	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.893	-0.945	14.148	16.026	16.026	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.037	-0.020	10.886	1.215	1.215	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.038	0.017	10.659	-0.734	-0.734	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.905	0.953	2.552	-86.102	-80.048	1.390	-4.050	-3.393	0.055
11	A	138	PRO	0	0.001	-0.018	6.740	1.931	1.931	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.027	-0.010	2.502	-3.153	2.762	2.379	-2.140	-6.154	0.020
13	A	140	GLY	0	-0.003	-0.025	2.186	3.778	-0.527	15.281	-6.715	-4.260	0.005
14	A	141	LYS	1	0.919	0.956	2.966	-31.395	-39.423	0.570	8.773	-1.315	-0.004
15	A	142	GLY	0	0.057	0.014	4.319	0.403	0.746	0.008	-0.136	-0.215	-0.001
16	A	143	LYS	1	0.901	0.989	6.227	-18.079	-17.972	-0.001	-0.008	-0.098	0.000
17	A	144	PHE	0	0.074	0.021	6.258	2.208	2.208	0.000	0.000	0.000	0.000
18	A	145	GLY	0	-0.031	-0.029	7.368	-1.765	-1.765	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.045	-0.015	5.477	1.321	1.476	-0.001	-0.004	-0.151	0.000
20	A	147	VAL	0	0.030	0.026	2.494	-5.928	-5.264	9.954	-2.124	-8.494	0.023
21	A	148	TYR	0	0.029	0.027	4.665	2.423	2.815	0.000	-0.025	-0.366	0.000
22	A	149	LEU	0	0.035	0.021	6.069	-0.962	-0.962	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.014	0.008	7.630	-1.908	-1.908	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.877	0.960	10.276	-17.409	-17.409	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.800	-0.876	12.855	13.571	13.571	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.849	0.889	14.291	-14.742	-14.742	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.034	0.001	17.857	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.037	-0.053	16.124	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.881	0.919	16.303	-13.639	-13.639	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.018	0.023	9.085	0.874	0.874	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.005	-0.004	7.934	0.558	0.558	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.040	-0.024	6.472	-0.564	-0.564	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.000	0.008	2.745	0.985	2.655	0.627	-0.609	-1.687	0.003
34	A	161	LEU	0	0.026	0.016	4.422	-2.883	-2.511	0.000	-0.026	-0.346	0.000
35	A	162	LYS	1	0.941	0.977	2.388	-36.640	-32.152	2.216	-2.871	-3.832	0.034
36	A	163	VAL	0	-0.006	-0.008	6.429	-2.611	-2.611	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.023	-0.010	7.177	0.924	0.924	0.000	0.000	0.000	0.000
38	A	165	PHE	0	-0.003	0.003	10.771	-0.892	-0.892	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.980	0.969	14.415	-12.133	-12.133	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.064	0.049	16.203	-0.249	-0.249	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.046	-0.044	11.470	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.013	0.025	11.310	0.106	0.106	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.806	-0.893	14.586	11.504	11.504	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.832	0.930	16.882	-13.223	-13.223	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.031	-0.028	14.194	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.034	0.039	16.179	-0.234	-0.234	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.050	-0.020	11.320	-0.237	-0.237	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.843	-0.953	12.232	11.437	11.437	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.024	-0.021	13.817	0.173	0.173	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.028	0.010	10.252	0.357	0.357	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.074	0.048	7.786	0.141	0.141	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.954	0.960	10.009	-10.681	-10.681	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.926	0.956	11.912	-11.177	-11.177	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.952	-0.966	4.478	14.155	14.315	-0.001	-0.016	-0.144	0.000
55	A	182	VAL	0	-0.009	-0.028	8.002	0.328	0.328	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.967	-0.961	9.640	10.856	10.856	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.017	-0.002	10.728	-0.147	-0.147	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.006	0.002	5.353	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.079	-0.037	10.078	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.055	-0.019	11.943	-0.541	-0.541	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.012	-0.011	11.387	-0.615	-0.615	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.862	0.943	12.285	-11.651	-11.651	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.100	0.046	12.331	0.020	0.020	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.040	0.031	11.308	0.597	0.597	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.044	0.023	10.822	0.013	0.013	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.058	-0.009	8.906	0.376	0.376	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.014	0.013	1.868	0.298	-4.570	12.463	-2.849	-4.746	-0.027
68	A	195	ARG	1	0.932	0.940	5.955	-14.653	-14.653	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.009	0.007	5.852	0.708	0.708	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.043	-0.016	6.915	-0.829	-0.829	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.051	0.016	9.573	-0.926	-0.926	0.000	0.000	0.000	0.000
72	A	199	TYR	0	0.009	-0.001	9.784	0.990	0.990	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.011	-0.016	11.853	-0.742	-0.742	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.018	0.016	13.826	0.753	0.753	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.753	-0.890	15.899	13.374	13.374	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.021	0.002	18.810	-0.214	-0.214	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.008	-0.048	18.123	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.844	0.968	14.071	-14.715	-14.715	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.011	-0.005	10.386	-0.813	-0.813	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.029	-0.020	10.381	1.549	1.549	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.030	0.001	5.319	-0.986	-0.986	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.033	-0.001	6.122	1.894	1.894	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.008	-0.008	2.572	-3.837	-1.587	2.284	-0.979	-3.555	0.003
84	A	211	GLU	-1	-0.782	-0.904	4.319	18.639	19.301	0.000	-0.213	-0.449	0.000
85	A	212	TYR	0	-0.041	-0.031	2.082	-15.836	-12.325	8.624	-4.706	-7.429	-0.021
86	A	213	ALA	0	0.032	-0.009	1.707	-5.050	-23.530	33.581	-9.250	-5.852	0.032
87	A	214	PRO	0	-0.022	-0.024	1.934	-9.922	-12.403	11.481	-3.468	-5.531	-0.063
88	A	215	LEU	0	0.017	0.025	3.202	3.606	5.264	0.115	-0.711	-1.062	-0.006
89	A	216	GLY	0	0.041	0.033	2.507	5.130	5.607	6.999	-3.898	-3.580	0.007
90	A	217	THR	0	-0.031	-0.034	3.464	-8.373	-11.069	0.070	4.467	-1.841	0.000
91	A	218	VAL	0	0.067	0.019	5.720	0.824	1.082	-0.001	-0.016	-0.241	0.000
92	A	219	TYR	0	0.011	0.014	7.782	-0.913	-0.913	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.891	0.931	5.177	-38.313	-38.195	-0.001	-0.004	-0.113	0.000
94	A	221	GLU	-1	-0.877	-0.942	7.863	33.217	33.217	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.045	0.019	9.670	-2.065	-2.065	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.006	0.013	9.873	1.590	1.590	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.858	0.924	5.470	-50.978	-50.978	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.002	0.009	12.092	-1.421	-1.421	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.060	-0.008	14.830	-1.911	-1.911	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.927	0.957	16.923	-14.531	-14.531	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.052	-0.025	13.078	0.868	0.868	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.848	-0.909	18.746	14.603	14.603	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.768	-0.881	21.255	11.571	11.571	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.057	0.039	21.995	0.374	0.374	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.913	0.982	11.888	-22.187	-22.187	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.035	-0.027	18.045	0.573	0.573	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.023	-0.017	18.666	0.052	0.052	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.047	0.025	18.152	-0.430	-0.430	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.002	-0.003	12.087	0.450	0.450	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.046	-0.021	15.674	-0.156	-0.156	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.033	0.006	17.574	-0.335	-0.335	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.814	-0.903	14.245	16.921	16.921	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.005	-0.015	11.227	-0.231	-0.231	0.000	0.000	0.000	0.000
114	A	241	ALA	0	-0.018	0.002	14.985	-0.458	-0.458	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.036	0.013	17.815	-0.778	-0.778	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.003	0.005	13.534	-0.362	-0.362	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.015	-0.007	13.423	-0.238	-0.238	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.014	0.008	16.398	-0.472	-0.472	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.010	-0.006	15.269	-0.269	-0.269	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.035	0.013	14.130	-0.202	-0.202	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.027	-0.007	16.673	-0.383	-0.383	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.063	-0.087	19.733	-0.271	-0.271	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.864	0.939	17.276	-11.193	-11.193	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.848	0.929	19.224	-8.890	-8.890	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.009	0.000	13.303	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.000	0.024	14.909	0.078	0.078	0.000	0.000	0.000	0.000
127	A	254	HIS	0	0.000	0.010	6.753	-0.169	-0.169	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.878	0.908	10.870	-10.763	-10.763	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.848	-0.923	6.483	12.867	12.867	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.020	0.007	7.930	0.446	0.446	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.958	0.980	5.990	-15.124	-15.124	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.089	0.059	7.139	0.511	0.511	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.941	-0.977	4.932	21.788	21.788	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.149	-0.096	2.950	-8.082	-5.304	0.193	-1.214	-1.757	-0.012
135	A	262	LEU	0	-0.054	-0.017	4.043	-0.528	-0.358	-0.001	-0.003	-0.166	0.000
136	A	263	LEU	0	-0.033	-0.014	2.325	-1.972	2.467	3.953	-2.032	-6.360	0.018
137	A	264	LEU	0	0.017	0.006	5.425	-3.546	-3.546	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.012	-0.009	5.456	1.891	1.891	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.035	-0.033	7.669	0.567	0.567	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.054	-0.008	8.523	0.029	0.029	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.012	-0.009	9.938	-0.674	-0.674	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.820	-0.909	10.799	19.778	19.778	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.025	-0.006	9.703	2.100	2.100	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.762	0.865	6.061	-20.419	-20.419	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.008	-0.002	7.160	1.281	1.281	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.029	-0.018	2.879	-1.799	-0.514	2.073	-0.738	-2.621	0.002
147	A	274	ASP	-1	-0.887	-0.949	1.849	9.110	8.831	7.709	-3.014	-4.415	-0.017
148	A	275	PHE	0	0.018	0.002	3.749	0.425	0.527	0.080	0.247	-0.430	0.000
149	A	276	GLY	0	0.034	0.041	5.326	0.006	0.006	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.103	-0.056	6.788	-0.219	-0.219	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.002	0.015	9.426	-0.159	-0.159	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.077	-0.034	11.448	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.066	0.037	14.697	0.016	0.016	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.052	-0.016	18.114	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.056	-0.008	20.922	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.041	-0.022	19.676	0.058	0.058	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.053	0.040	21.480	-0.216	-0.216	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.955	0.975	20.960	-8.350	-8.350	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.796	0.879	17.130	-9.272	-9.272	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.018	0.033	17.360	0.227	0.227	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.054	-0.036	17.359	-0.155	-0.155	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.064	0.038	15.436	0.066	0.066	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.040	-0.015	13.876	0.432	0.432	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.010	-0.001	11.805	0.215	0.215	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.002	-0.014	11.436	-0.520	-0.520	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.006	-0.008	13.387	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.848	-0.930	14.455	13.018	13.018	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.089	-0.105	11.822	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.046	-0.018	13.367	-0.295	-0.295	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.030	0.017	16.294	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.072	0.028	19.780	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.831	-0.905	20.951	9.128	9.128	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.046	-0.026	15.375	-0.168	-0.168	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.036	0.021	18.805	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.923	-0.952	20.993	8.111	8.111	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.037	-0.026	22.656	-0.231	-0.231	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.841	0.917	23.654	-8.375	-8.375	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.003	0.018	23.458	0.225	0.225	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.039	0.024	17.962	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.844	-0.943	21.319	8.655	8.655	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.851	-0.970	19.312	9.623	9.623	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.846	0.926	19.469	-8.594	-8.594	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.034	-0.019	16.272	0.095	0.095	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.678	-0.852	14.398	11.662	11.662	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.051	-0.024	16.449	0.364	0.364	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.021	0.022	17.554	-0.117	-0.117	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.005	-0.007	13.761	0.103	0.103	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.006	0.019	15.533	0.477	0.477	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.030	0.017	16.655	0.213	0.213	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.017	-0.020	15.717	0.218	0.218	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.000	-0.008	11.545	0.306	0.306	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.017	0.013	15.060	0.556	0.556	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.003	-0.047	18.003	0.173	0.173	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.791	-0.822	13.692	16.971	16.971	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.023	-0.022	12.043	0.703	0.703	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.022	0.021	16.933	0.221	0.221	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.092	-0.057	20.155	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.008	-0.005	18.259	-0.119	-0.119	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.864	0.924	16.850	-12.412	-12.412	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.034	0.018	15.125	-0.660	-0.660	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.010	0.011	17.827	-0.283	-0.283	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.039	-0.037	19.987	-0.438	-0.438	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.854	-0.906	19.076	13.396	13.396	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.001	-0.020	20.646	-0.575	-0.575	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.008	0.005	21.257	0.756	0.756	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.001	0.012	22.967	0.145	0.145	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.038	0.023	17.670	-0.202	-0.202	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.038	-0.012	21.244	0.069	0.069	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.905	-0.974	24.565	8.784	8.784	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.047	0.036	19.140	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.015	0.015	22.468	-0.210	-0.210	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.892	0.952	23.245	-8.693	-8.693	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.959	0.996	24.014	-10.511	-10.511	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.005	0.023	18.912	-0.130	-0.130	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.108	-0.051	23.313	-0.210	-0.210	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.829	0.878	25.789	-8.375	-8.375	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.047	-0.014	25.365	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.868	-0.915	26.451	8.490	8.490	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.018	-0.017	24.461	0.316	0.316	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.002	0.001	26.373	-0.262	-0.262	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.034	0.032	24.701	0.371	0.371	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.025	0.023	25.337	-0.320	-0.320	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.864	-0.942	28.483	9.207	9.207	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.062	-0.037	24.242	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.038	-0.001	25.399	0.185	0.185	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.063	0.019	27.962	-0.528	-0.528	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.916	-0.975	28.983	8.606	8.606	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.007	-0.003	29.788	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.076	0.038	24.806	0.017	0.017	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.838	0.910	26.128	-9.688	-9.688	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.806	-0.878	27.594	8.787	8.787	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.060	0.046	22.975	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.019	-0.008	22.052	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.027	-0.027	24.072	-0.112	-0.112	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.770	0.883	26.931	-8.721	-8.721	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.017	-0.003	20.311	-0.185	-0.185	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.025	-0.005	20.578	0.049	0.049	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.949	0.985	23.979	-8.549	-8.549	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.046	0.038	25.447	0.016	0.016	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.009	-0.003	26.165	0.142	0.142	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.071	0.016	24.415	0.012	0.012	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.018	0.012	25.833	0.125	0.125	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.077	-0.049	28.756	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.780	0.896	21.652	-9.298	-9.298	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.097	0.077	24.704	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.058	-0.033	24.706	0.139	0.139	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.030	0.022	19.467	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.967	0.997	23.378	-8.360	-8.360	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.813	-0.926	26.398	8.487	8.487	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.058	-0.026	21.303	0.040	0.040	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.052	-0.047	21.485	0.153	0.153	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.957	-0.958	24.669	8.940	8.940	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.042	-0.013	26.587	-0.177	-0.177	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.001	-0.010	28.312	0.235	0.235	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.017	-0.041	22.040	0.101	0.101	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.012	0.008	22.291	0.311	0.311	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.020	-0.018	25.652	0.253	0.253	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.091	-0.049	28.306	0.048	0.048	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.079	-0.040	25.203	0.116	0.116	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.865	-0.896	22.303	12.898	12.898	0.000	0.000	0.000	0.000

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