FMO DATABASE

FMODB ID: PJ39X

Calculation Name: 3R22-A-Xray8

Preferred Name: Serine/threonine-protein kinase Aurora-A

Target Type: SINGLE PROTEIN

Ligand Name: n-{5-[(1-cycloheptyl-1h-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide

ligand 3-letter code: D37

PDB ID: 3R22

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3789285.771945
FMO2-HF: Nuclear repulsion	3683133.476225
FMO2-HF: Total energy	-106152.29572
FMO2-MP2: Total energy	-106466.343595

3D Structure

Snapshot

Ligand structure

D37

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.
-71.455	-63.817	84.171	-18.031	-73.773	-0.004

Interactive mode: IFIE and PIEDA for fragment #261(A:1:D37)

Summations of interaction energy for fragment #261(A:1:D37)

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.
-71.455	-63.817	84.171	-18.031	-73.773	0.004

Interaction energy analysis for fragmet #261(A:1:D37)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.052

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	0.833	0.904	15.600	0.540	0.540	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.104	0.060	17.595	0.029	0.029	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.026	0.002	14.487	-0.034	-0.034	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.928	-0.959	17.216	-0.360	-0.360	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.821	-0.911	17.121	-0.483	-0.483	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.091	-0.058	12.481	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.893	-0.928	15.176	-0.475	-0.475	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.061	-0.037	10.270	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.009	-0.015	9.648	0.014	0.014	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.953	0.972	2.456	1.144	3.673	0.440	-1.071	-1.898	0.011
11	A	138	PRO	0	0.033	-0.006	6.655	0.070	0.070	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.042	-0.024	2.497	-6.304	-2.137	4.301	-1.624	-6.843	0.016
13	A	140	GLY	0	0.047	0.020	1.912	-8.237	-7.596	9.749	-5.409	-4.981	-0.017
14	A	141	LYS	1	0.862	0.939	2.081	1.128	-3.923	4.788	4.305	-4.042	0.000
15	A	142	GLY	0	0.032	0.012	3.194	-0.798	-1.162	0.094	0.663	-0.393	0.001
16	A	143	LYS	1	0.830	0.882	6.684	-0.706	-0.706	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.060	0.025	7.498	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.088	0.072	8.315	-0.191	-0.191	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.052	-0.022	5.098	0.339	0.339	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.023	0.007	2.127	-3.321	-1.743	5.782	-1.572	-5.788	0.007
21	A	148	TYR	0	-0.010	0.007	4.128	-1.032	-0.621	0.000	-0.049	-0.363	0.000
22	A	149	LEU	0	0.048	0.047	4.598	-0.195	0.030	-0.001	-0.013	-0.212	0.000
23	A	150	ALA	0	-0.010	-0.005	7.075	0.180	0.180	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.939	0.971	9.780	0.425	0.425	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.825	-0.885	12.600	-0.620	-0.620	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.965	0.967	14.421	0.421	0.421	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.046	-0.031	17.963	0.018	0.018	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.051	-0.016	15.958	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.882	0.940	16.163	0.539	0.539	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.027	0.028	8.774	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.017	-0.004	7.140	0.070	0.070	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.025	-0.023	6.057	-0.345	-0.345	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.013	0.013	3.016	-0.796	0.581	0.993	-0.767	-1.602	0.007
34	A	161	LEU	0	0.001	0.001	4.882	-0.742	-0.542	0.000	-0.018	-0.181	0.000
35	A	162	LYS	1	0.929	0.974	4.241	-2.522	-2.078	0.000	-0.034	-0.410	0.000
36	A	163	VAL	0	-0.005	-0.002	6.794	-0.533	-0.533	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.025	-0.002	7.958	0.249	0.249	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.027	0.018	10.843	-0.157	-0.157	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.844	0.862	14.128	0.096	0.096	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.018	0.025	16.826	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.021	-0.019	11.617	0.075	0.075	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.016	0.016	13.142	0.038	0.038	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.818	-0.921	15.941	0.071	0.071	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.881	0.971	18.737	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.018	-0.028	16.324	0.016	0.016	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.020	0.003	18.388	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.018	-0.012	13.109	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.902	-0.952	16.193	-0.121	-0.121	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.077	0.034	16.760	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.115	-0.051	15.522	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.096	0.061	11.097	0.017	0.017	0.000	0.000	0.000	0.000
52	A	179	ARG	1	1.047	1.005	13.180	0.110	0.110	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.891	0.933	14.836	0.116	0.116	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.913	-0.950	11.458	-0.134	-0.134	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.009	-0.004	10.616	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.985	-0.987	11.893	-0.538	-0.538	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.004	-0.013	13.085	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.005	0.008	7.243	-0.356	-0.356	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.039	-0.012	10.623	-0.167	-0.167	0.000	0.000	0.000	0.000
60	A	187	HIS	0	0.039	0.023	12.240	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.038	-0.006	12.498	0.109	0.109	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.814	0.872	13.123	1.060	1.060	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.074	0.052	13.286	0.106	0.106	0.000	0.000	0.000	0.000
64	A	191	PRO	0	-0.005	-0.011	12.274	-0.225	-0.225	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.009	0.020	11.003	-0.351	-0.351	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.037	-0.028	9.413	0.151	0.151	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.050	-0.008	2.316	-2.384	-1.446	1.631	-0.606	-1.963	-0.005
68	A	195	ARG	1	0.968	0.995	6.538	2.467	2.467	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.007	-0.009	6.352	-1.038	-1.038	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.064	-0.032	7.694	0.344	0.344	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.038	0.012	10.244	0.258	0.258	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.054	-0.030	10.425	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.022	0.004	12.505	0.041	0.041	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.058	0.048	14.364	0.070	0.070	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.733	-0.847	16.928	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.062	0.061	20.171	0.018	0.018	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.019	-0.028	17.320	0.020	0.020	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.753	0.849	13.440	0.018	0.018	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.060	0.044	12.432	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.025	-0.016	10.988	0.138	0.138	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.023	-0.020	6.595	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.004	0.016	7.178	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.032	-0.031	2.512	-0.908	0.469	0.468	-0.399	-1.446	0.001
84	A	211	GLU	-1	-0.774	-0.869	4.494	-3.657	-3.233	-0.001	-0.068	-0.355	0.000
85	A	212	TYR	0	-0.036	-0.018	2.231	-14.003	-8.030	3.847	-3.458	-6.361	-0.021
86	A	213	ALA	0	0.032	0.017	2.098	-4.828	-6.362	9.291	-3.054	-4.703	0.024
87	A	214	PRO	0	-0.021	-0.035	2.294	-12.036	-9.277	2.495	-2.031	-3.222	-0.032
88	A	215	LEU	0	-0.044	-0.018	3.686	0.643	1.383	0.024	-0.259	-0.504	-0.001
89	A	216	GLY	0	-0.011	-0.005	2.350	2.961	-0.479	16.602	-7.431	-5.730	0.006
90	A	217	THR	0	0.001	-0.022	1.970	1.367	-8.701	10.104	8.656	-8.692	0.000
91	A	218	VAL	0	0.095	0.052	4.195	1.552	1.776	0.003	-0.071	-0.157	0.000
92	A	219	TYR	0	0.016	0.007	5.569	0.437	0.437	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.874	0.913	2.213	-9.906	-9.603	3.562	-0.982	-2.883	0.013
94	A	221	GLU	-1	-0.827	-0.925	5.093	3.255	3.321	-0.001	-0.005	-0.060	0.000
95	A	222	LEU	0	0.018	0.012	7.462	-0.841	-0.841	0.000	0.000	0.000	0.000
96	A	223	GLN	0	0.003	0.056	7.259	0.404	0.404	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.803	0.932	7.275	-3.936	-3.936	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.016	-0.005	9.221	-0.441	-0.441	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.053	-0.040	11.815	-0.433	-0.433	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.917	0.957	13.714	-0.992	-0.992	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.048	-0.022	10.864	0.146	0.146	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.838	-0.916	16.461	0.545	0.545	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.807	-0.947	19.366	0.343	0.343	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.004	0.006	21.843	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.901	0.967	11.938	-1.326	-1.326	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.010	-0.005	17.245	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.029	0.024	18.265	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.043	0.038	17.668	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	236	TYR	0	0.004	0.002	11.875	0.073	0.073	0.000	0.000	0.000	0.000
110	A	237	ILE	0	0.001	-0.016	15.872	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	238	THR	0	-0.017	-0.005	18.176	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.882	-0.960	14.461	-0.421	-0.421	0.000	0.000	0.000	0.000
113	A	240	LEU	0	0.049	0.001	12.577	-0.155	-0.155	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.056	0.045	15.823	-0.058	-0.058	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.010	0.009	18.008	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.037	0.007	13.804	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.032	0.009	15.580	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.067	-0.033	17.365	0.048	0.048	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.002	0.002	16.135	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.055	-0.031	14.473	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.014	-0.002	17.430	0.055	0.055	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.015	0.022	20.942	0.040	0.040	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.813	0.911	17.740	0.723	0.723	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.923	0.920	20.357	0.225	0.225	0.000	0.000	0.000	0.000
125	A	252	VAL	0	0.015	0.049	15.241	0.026	0.026	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.029	0.006	18.069	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	254	HIS	0	0.008	0.014	9.651	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.910	0.948	13.814	0.171	0.171	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.904	-0.964	9.754	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.002	0.017	10.211	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.936	0.964	7.777	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.071	0.043	7.864	-0.356	-0.356	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.942	-0.980	4.072	0.485	0.812	0.001	-0.030	-0.298	0.000
134	A	261	ASN	0	-0.136	-0.068	2.991	-4.276	-2.387	0.168	-0.827	-1.229	-0.008
135	A	262	LEU	0	0.026	0.015	5.228	-0.245	-0.159	-0.001	-0.004	-0.081	0.000
136	A	263	LEU	0	-0.049	-0.027	2.129	-3.820	-2.598	9.831	-1.842	-9.211	0.002
137	A	264	LEU	0	0.036	0.030	5.486	0.545	0.545	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.016	-0.006	5.714	-1.287	-1.287	0.000	0.000	0.000	0.000
139	A	266	SER	0	0.006	-0.030	7.880	0.276	0.276	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.094	-0.033	9.539	0.332	0.332	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.001	0.004	10.451	0.212	0.212	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.834	-0.909	10.774	-1.182	-1.182	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.025	0.001	9.994	-0.320	-0.320	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.779	0.866	6.934	2.542	2.542	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.007	0.004	7.524	-0.497	-0.497	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.009	0.002	4.176	-0.741	-0.546	0.001	-0.031	-0.165	0.000
147	A	274	ASP	-1	-0.917	-0.957	5.361	0.925	0.925	0.000	0.000	0.000	0.000
148	A	275	PHE	0	-0.084	-0.055	5.385	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.112	0.057	10.287	0.121	0.121	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.063	-0.029	8.765	0.075	0.075	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.119	-0.069	15.093	0.075	0.075	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.022	-0.017	18.731	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.022	0.005	21.785	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.015	0.026	24.850	0.006	0.006	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.002	-0.006	24.704	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.032	0.000	23.448	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.010	-0.019	26.476	0.008	0.008	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.870	0.946	20.329	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.917	0.949	23.814	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.074	-0.031	19.331	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.098	0.066	18.437	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.063	0.046	11.830	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	290	CYS	0	0.018	0.018	10.971	0.027	0.027	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.071	-0.058	11.685	0.093	0.093	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.041	0.054	12.283	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.017	-0.021	14.629	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.865	-0.926	14.722	0.467	0.467	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.057	-0.091	11.910	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.038	-0.008	15.948	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.036	0.034	18.440	0.028	0.028	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.025	0.010	21.950	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.751	-0.882	24.323	0.036	0.036	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.061	0.011	18.781	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.005	-0.008	20.917	0.003	0.003	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.873	-0.905	23.187	0.085	0.085	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.036	-0.027	25.521	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.819	0.877	26.563	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.039	-0.039	26.518	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.004	0.018	21.989	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.809	-0.932	24.214	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.844	-0.930	21.584	-0.166	-0.166	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.856	0.954	22.023	0.070	0.070	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.005	0.011	18.289	0.039	0.039	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.741	-0.900	16.634	-0.230	-0.230	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.009	-0.006	18.313	0.008	0.008	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.011	0.019	19.473	0.029	0.029	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.040	-0.041	15.417	0.033	0.033	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.045	0.026	16.429	0.044	0.044	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.001	0.011	18.121	0.052	0.052	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.024	-0.027	16.083	0.054	0.054	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.022	-0.011	11.887	0.085	0.085	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.048	-0.001	15.741	0.111	0.111	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.008	-0.031	18.601	0.068	0.068	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.813	-0.873	12.537	0.958	0.958	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.032	0.005	11.958	0.149	0.149	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.017	0.019	16.388	0.097	0.097	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.052	-0.035	19.494	0.014	0.014	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.023	-0.009	15.721	0.026	0.026	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.785	0.872	15.588	-0.488	-0.488	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.054	0.021	15.194	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.009	0.007	17.582	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.011	-0.030	20.034	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.831	-0.861	16.745	0.710	0.710	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.026	-0.017	19.745	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.033	0.015	19.816	0.028	0.028	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.002	0.013	20.994	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.059	0.034	18.333	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.026	-0.008	21.152	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.901	-0.955	24.093	0.297	0.297	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.015	-0.015	19.129	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.042	0.037	22.524	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.924	0.957	24.321	-0.205	-0.205	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.868	0.934	23.256	-0.356	-0.356	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.009	0.026	20.242	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.042	-0.034	24.679	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.854	0.915	27.892	-0.176	-0.176	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.034	-0.002	26.294	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.925	-0.950	26.946	0.204	0.204	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.005	0.000	24.732	0.029	0.029	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.002	-0.008	26.564	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.023	0.026	25.116	0.031	0.031	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.033	0.033	24.224	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.853	-0.953	27.532	0.317	0.317	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.086	-0.034	22.037	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.008	0.003	24.422	0.017	0.017	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.092	0.053	27.144	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.887	-0.954	29.158	0.191	0.191	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.000	0.006	30.249	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.079	0.027	24.844	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.801	0.889	26.374	-0.279	-0.279	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.764	-0.847	28.342	0.089	0.089	0.000	0.000	0.000	0.000
232	A	359	LEU	0	-0.005	0.009	23.607	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.015	-0.028	22.026	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.026	-0.027	24.770	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.756	0.877	27.907	-0.085	-0.085	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.011	-0.007	21.863	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.048	-0.006	21.099	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	365	LYS	1	1.022	1.018	24.999	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.020	-0.004	27.262	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.004	-0.011	28.390	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.078	0.050	27.079	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.017	-0.005	28.294	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.096	-0.058	30.369	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.704	0.840	24.212	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.081	0.043	26.672	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.022	-0.007	26.576	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.057	0.011	20.822	0.010	0.010	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.864	0.904	24.822	0.106	0.106	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.855	-0.920	27.170	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.029	-0.017	22.819	0.023	0.023	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.030	-0.014	22.421	0.020	0.020	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.907	-0.924	25.626	-0.054	-0.054	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.017	-0.011	27.365	0.015	0.015	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.033	0.019	28.968	0.004	0.004	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.013	-0.001	22.595	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.009	0.010	23.012	0.022	0.022	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.040	-0.023	26.057	0.012	0.012	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.031	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.088	-0.052	24.308	0.043	0.043	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.898	-0.924	22.379	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:D37)