FMO DATABASE

FMODB ID: P2KRX

Calculation Name: 2J4Z-B-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-methylpiperazin-1-yl)-n-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide

ligand 3-letter code: 626

PDB ID: 2J4Z

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	626=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3772815.613855
FMO2-HF: Nuclear repulsion	3666523.941965
FMO2-HF: Total energy	-106291.671891
FMO2-MP2: Total energy	-106605.944993

3D Structure

Snapshot

Ligand structure

626

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.
-46.964	-20.259	86.826	-37.217	-76.322	0.148

Interactive mode: IFIE and PIEDA for fragment #261(B:1395:626)

Summations of interaction energy for fragment #261(B:1395:626)

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.
-46.964	-20.259	86.826	-37.217	-76.322	-0.148

Interaction energy analysis for fragmet #261(B:1395:626)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.942

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	0.823	0.905	14.365	10.897	10.897	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.113	0.057	16.827	0.347	0.347	0.000	0.000	0.000	0.000
3	B	130	LEU	0	-0.007	0.000	13.710	-0.393	-0.393	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.911	-0.952	15.865	-10.510	-10.510	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.829	-0.926	15.972	-11.427	-11.427	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.077	-0.043	11.211	-0.577	-0.577	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.949	-0.962	14.004	-14.726	-14.726	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.037	-0.032	11.307	-1.021	-1.021	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.049	0.027	11.319	0.243	0.243	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.932	0.963	4.475	36.077	36.319	-0.001	-0.013	-0.229	0.000
11	B	138	PRO	0	-0.012	-0.023	8.041	-0.132	-0.132	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.058	-0.023	2.813	-8.092	-3.531	2.147	-1.478	-5.229	0.019
13	B	140	GLY	0	0.005	-0.001	3.837	-2.026	-1.263	0.006	-0.159	-0.610	-0.001
14	B	141	LYS	1	0.903	0.962	5.228	18.578	18.717	-0.001	-0.005	-0.134	0.000
15	B	142	GLY	0	0.036	0.028	6.917	-0.614	-0.614	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.918	0.955	7.756	13.247	13.247	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.043	0.008	8.782	0.444	0.444	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.031	0.019	8.642	0.543	0.543	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.032	-0.010	6.796	-1.107	-1.107	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.041	0.043	2.241	-1.579	0.806	1.592	-0.727	-3.250	0.003
21	B	148	TYR	0	-0.011	-0.009	5.595	-1.116	-1.116	0.000	0.000	0.000	0.000
22	B	149	LEU	0	0.010	0.031	5.580	-0.033	-0.033	0.000	0.000	0.000	0.000
23	B	150	ALA	0	-0.019	-0.015	7.354	1.012	1.012	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.964	0.995	9.024	17.585	17.585	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.883	-0.925	11.609	-12.853	-12.853	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.886	0.929	13.632	12.091	12.091	0.000	0.000	0.000	0.000
27	B	154	GLN	0	0.036	0.021	17.194	0.027	0.027	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.008	-0.012	14.862	-0.266	-0.266	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.917	0.957	15.161	13.226	13.226	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.008	0.017	8.519	-1.053	-1.053	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.030	-0.020	7.182	0.064	0.064	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.012	-0.012	5.331	-0.371	-0.371	0.000	0.000	0.000	0.000
33	B	160	ALA	0	0.016	0.007	2.727	-1.428	-0.050	2.057	-0.923	-2.513	0.005
34	B	161	LEU	0	-0.006	0.001	4.539	0.495	0.752	0.000	-0.025	-0.232	0.000
35	B	162	LYS	1	0.890	0.956	3.085	4.690	6.283	0.099	-0.577	-1.114	0.006
36	B	163	VAL	0	-0.019	-0.022	5.837	0.172	0.172	0.000	0.000	0.000	0.000
37	B	164	LEU	0	0.035	0.015	7.444	-0.179	-0.179	0.000	0.000	0.000	0.000
38	B	165	PHE	0	-0.021	-0.023	10.308	0.129	0.129	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.892	0.935	13.585	9.559	9.559	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.048	0.039	16.200	0.164	0.164	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.003	-0.020	13.876	0.458	0.458	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.032	-0.009	11.549	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.895	-0.950	15.383	-8.747	-8.747	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.904	0.955	18.885	9.439	9.439	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.058	-0.020	16.287	0.079	0.079	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.030	0.025	18.233	0.018	0.018	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.102	-0.042	14.487	0.037	0.037	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.889	-0.939	17.862	-8.106	-8.106	0.000	0.000	0.000	0.000
49	B	176	HIS	0	-0.035	-0.032	19.082	-0.053	-0.053	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.074	0.023	15.390	-0.118	-0.118	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.045	0.022	11.636	-0.221	-0.221	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.968	0.975	13.223	8.594	8.594	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.932	0.975	15.806	8.711	8.711	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.783	-0.911	10.407	-11.979	-11.979	0.000	0.000	0.000	0.000
55	B	182	VAL	0	-0.029	-0.009	10.268	-0.354	-0.354	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.945	-0.970	12.071	-9.765	-9.765	0.000	0.000	0.000	0.000
57	B	184	ILE	0	0.021	0.020	13.856	-0.104	-0.104	0.000	0.000	0.000	0.000
58	B	185	GLN	0	0.014	-0.005	5.767	0.692	0.692	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.094	-0.026	11.316	-0.674	-0.674	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.068	-0.079	12.919	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.012	0.017	12.187	0.164	0.164	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.835	0.927	12.646	11.543	11.543	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.060	0.036	12.691	0.120	0.120	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.020	0.017	11.834	-0.765	-0.765	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.017	-0.001	11.204	-0.205	-0.205	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.012	0.002	9.159	-0.335	-0.335	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.060	-0.012	1.977	-0.671	-1.707	5.478	-1.232	-3.210	-0.005
68	B	195	ARG	1	0.972	0.983	6.334	16.940	16.940	0.000	0.000	0.000	0.000
69	B	196	LEU	0	0.004	0.012	6.170	-1.763	-1.763	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.030	-0.029	6.440	0.461	0.461	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.029	0.012	10.005	0.842	0.842	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.006	0.006	10.180	-0.439	-0.439	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.006	-0.003	11.904	0.386	0.386	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.020	0.018	13.773	-0.244	-0.244	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.680	-0.792	16.239	-10.327	-10.327	0.000	0.000	0.000	0.000
76	B	203	ALA	0	0.046	0.005	18.822	0.010	0.010	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.020	-0.003	17.296	0.083	0.083	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.838	0.885	13.416	11.163	11.163	0.000	0.000	0.000	0.000
79	B	206	VAL	0	0.025	0.016	11.276	0.185	0.185	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.062	-0.048	10.052	-0.380	-0.380	0.000	0.000	0.000	0.000
81	B	208	LEU	0	0.005	-0.003	6.519	0.282	0.282	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.022	-0.004	6.445	-0.759	-0.759	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.014	-0.008	2.644	-0.712	0.982	1.026	-0.647	-2.073	0.001
84	B	211	GLU	-1	-0.730	-0.852	4.036	-25.683	-24.068	0.000	-0.977	-0.639	-0.004
85	B	212	TYR	0	-0.029	0.001	1.655	-34.520	-36.533	24.624	-11.321	-11.291	-0.061
86	B	213	ALA	0	0.057	0.023	1.800	-2.014	-14.648	21.868	-4.333	-4.901	0.022
87	B	214	PRO	0	-0.018	-0.033	2.340	-21.701	-17.880	4.000	-3.089	-4.731	-0.046
88	B	215	LEU	0	0.004	-0.003	2.198	-27.392	-23.758	5.643	-3.697	-5.580	-0.050
89	B	216	GLY	0	-0.077	-0.012	2.815	-9.189	-6.043	3.736	-2.564	-4.319	0.002
90	B	217	THR	0	0.025	-0.009	2.724	3.761	3.618	0.499	1.834	-2.191	0.003
91	B	218	VAL	0	0.095	0.042	5.453	-3.699	-3.699	0.000	0.000	0.000	0.000
92	B	219	TYR	0	-0.004	0.000	6.285	0.257	0.257	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.914	0.951	2.536	55.673	57.109	4.087	-1.126	-4.397	-0.014
94	B	221	GLU	-1	-0.904	-0.962	5.300	-45.254	-45.254	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.056	0.032	6.787	1.761	1.761	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.024	-0.009	8.480	3.812	3.812	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.831	0.925	3.236	51.749	52.053	0.013	-0.050	-0.267	0.000
98	B	225	LEU	0	-0.016	-0.007	8.017	1.421	1.421	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.060	-0.001	10.745	2.182	2.182	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.888	0.931	13.331	16.364	16.364	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.054	-0.024	10.316	-1.287	-1.287	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.846	-0.911	14.918	-17.539	-17.539	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.776	-0.880	17.622	-13.270	-13.270	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.076	0.065	17.165	0.552	0.552	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.889	0.968	7.884	28.595	28.595	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.031	-0.026	15.706	-0.654	-0.654	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.018	0.012	17.476	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.055	0.023	16.672	0.436	0.436	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.035	-0.018	10.388	-1.041	-1.041	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.010	-0.012	14.325	0.241	0.241	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.030	0.025	16.343	0.810	0.810	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.847	-0.944	13.944	-20.611	-20.611	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.012	-0.018	10.021	0.264	0.264	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.021	0.014	13.627	0.618	0.618	0.000	0.000	0.000	0.000
115	B	242	ASN	0	0.029	0.012	17.021	1.091	1.091	0.000	0.000	0.000	0.000
116	B	243	ALA	0	-0.012	0.006	12.883	0.575	0.575	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.016	-0.003	13.182	0.586	0.586	0.000	0.000	0.000	0.000
118	B	245	SER	0	-0.043	-0.024	15.722	0.736	0.736	0.000	0.000	0.000	0.000
119	B	246	TYR	0	0.041	0.017	15.213	0.553	0.553	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.037	-0.008	14.393	0.354	0.354	0.000	0.000	0.000	0.000
121	B	248	HIS	0	0.007	-0.015	16.992	0.676	0.676	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.112	-0.054	19.640	0.496	0.496	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.855	0.926	18.425	11.253	11.253	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.931	0.960	20.814	8.780	8.780	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.030	0.008	14.617	0.074	0.074	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.016	-0.013	16.192	-0.298	-0.298	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.040	-0.017	15.332	0.026	0.026	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.824	0.909	9.795	13.336	13.336	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.852	-0.919	8.012	-16.035	-16.035	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.003	-0.026	7.212	-1.283	-1.283	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.918	0.992	6.292	18.398	18.398	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.055	0.025	6.651	-1.566	-1.566	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.825	-0.888	4.709	-23.706	-23.570	-0.001	-0.019	-0.117	0.000
134	B	261	ASN	0	-0.111	-0.053	2.104	-6.337	-4.483	1.998	-1.564	-2.288	-0.014
135	B	262	LEU	0	0.013	0.023	3.089	0.751	0.829	0.032	0.446	-0.556	-0.002
136	B	263	LEU	0	-0.042	-0.029	2.473	-8.598	-3.489	2.660	-1.385	-6.384	0.005
137	B	264	LEU	0	0.015	0.016	5.829	2.692	2.692	0.000	0.000	0.000	0.000
138	B	265	GLY	0	0.017	-0.002	5.775	-4.360	-4.360	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.033	-0.040	7.848	-2.807	-2.807	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.059	-0.031	8.842	-0.903	-0.903	0.000	0.000	0.000	0.000
141	B	268	GLY	0	-0.007	0.001	8.994	0.826	0.826	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.798	-0.890	9.965	-25.393	-25.393	0.000	0.000	0.000	0.000
143	B	270	LEU	0	-0.005	0.016	9.147	-2.489	-2.489	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.788	0.883	6.789	24.453	24.453	0.000	0.000	0.000	0.000
145	B	272	ILE	0	-0.009	0.007	6.172	-1.738	-1.738	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.026	-0.028	2.843	0.085	0.931	1.568	-0.634	-1.781	0.000
147	B	274	ASP	-1	-0.786	-0.899	3.148	-21.350	-18.689	0.378	-1.465	-1.574	-0.017
148	B	275	PHE	0	-0.011	0.004	5.599	0.841	0.948	-0.001	-0.009	-0.097	0.000
149	B	276	GLY	0	0.028	0.006	6.379	1.067	1.067	0.000	0.000	0.000	0.000
150	B	277	TRP	0	-0.023	-0.002	7.202	0.554	0.554	0.000	0.000	0.000	0.000
151	B	278	SER	0	0.043	0.021	4.974	0.460	0.460	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.015	-0.010	2.294	-0.127	0.265	1.471	-0.336	-1.528	0.003
153	B	280	HIS	0	0.038	-0.002	3.077	-4.330	-0.063	1.849	-1.136	-4.981	-0.003
154	B	281	ALA	0	-0.002	-0.003	5.012	1.137	1.250	-0.001	-0.006	-0.106	0.000
155	B	282	PRO	0	-0.034	-0.017	6.630	-1.388	-1.388	0.000	0.000	0.000	0.000
156	B	283	SER	0	-0.001	-0.014	8.275	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	284	SER	0	-0.031	-0.018	9.759	0.677	0.677	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.810	0.872	10.075	19.572	19.572	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.867	0.936	13.294	12.791	12.791	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.002	0.001	13.627	-0.285	-0.285	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.036	-0.025	15.878	0.599	0.599	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.017	-0.009	16.966	-0.263	-0.263	0.000	0.000	0.000	0.000
163	B	290	CYS	0	0.000	0.009	18.123	0.181	0.181	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.053	0.042	14.029	-0.179	-0.179	0.000	0.000	0.000	0.000
165	B	292	THR	0	0.005	-0.009	10.994	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.002	0.003	13.762	0.199	0.199	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.838	-0.939	15.647	-13.136	-13.136	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.059	-0.062	12.769	-0.269	-0.269	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.042	-0.006	15.531	0.226	0.226	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.018	0.021	17.823	0.115	0.115	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.052	0.005	20.626	0.177	0.177	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.778	-0.868	22.492	-9.552	-9.552	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.020	0.015	17.492	0.027	0.027	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.034	-0.014	21.652	0.131	0.131	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.829	-0.892	23.856	-8.353	-8.353	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.029	0.012	26.019	0.258	0.258	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.797	0.889	26.544	8.621	8.621	0.000	0.000	0.000	0.000
178	B	305	MET	0	0.029	0.006	25.786	-0.144	-0.144	0.000	0.000	0.000	0.000
179	B	306	HIS	0	-0.019	-0.024	19.893	0.108	0.108	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.823	-0.903	22.140	-9.142	-9.142	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.909	-0.970	19.662	-9.927	-9.927	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.871	0.940	19.539	9.061	9.061	0.000	0.000	0.000	0.000
183	B	310	VAL	0	0.007	0.015	16.656	-0.168	-0.168	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.738	-0.871	15.045	-12.733	-12.733	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.042	-0.018	16.527	-0.520	-0.520	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.022	0.016	17.795	-0.069	-0.069	0.000	0.000	0.000	0.000
187	B	314	SER	0	-0.017	-0.020	13.556	-0.395	-0.395	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.022	0.009	14.586	-0.691	-0.691	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.025	0.018	16.216	-0.345	-0.345	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.035	-0.014	15.716	-0.170	-0.170	0.000	0.000	0.000	0.000
191	B	318	LEU	0	0.005	0.002	10.870	-0.426	-0.426	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.025	0.007	14.681	-0.788	-0.788	0.000	0.000	0.000	0.000
193	B	320	TYR	0	-0.011	-0.025	17.544	-0.294	-0.294	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.739	-0.841	12.774	-18.757	-18.757	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.021	-0.017	11.165	-1.099	-1.099	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.022	0.020	16.274	-0.458	-0.458	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.061	-0.034	19.347	0.273	0.273	0.000	0.000	0.000	0.000
198	B	325	GLY	0	0.023	0.012	15.963	0.098	0.098	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.896	0.951	16.508	12.790	12.790	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.015	0.013	15.522	0.452	0.452	0.000	0.000	0.000	0.000
201	B	328	PRO	0	0.018	0.007	17.952	0.278	0.278	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.005	-0.007	20.366	0.433	0.433	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.932	-0.956	17.832	-14.311	-14.311	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.067	-0.040	21.067	0.389	0.389	0.000	0.000	0.000	0.000
205	B	332	ASN	0	0.016	0.004	22.840	-0.527	-0.527	0.000	0.000	0.000	0.000
206	B	333	THR	0	0.014	0.010	24.682	0.012	0.012	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.032	-0.007	18.948	-0.251	-0.251	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.019	0.007	24.077	-0.022	-0.022	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.929	-0.962	26.612	-9.138	-9.138	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.031	0.020	20.660	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.034	-0.001	21.746	0.005	0.005	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.954	0.992	24.942	8.337	8.337	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.952	0.984	25.359	10.410	10.410	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.024	0.037	20.563	0.073	0.073	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.045	-0.023	24.613	0.193	0.193	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.769	0.857	27.461	8.862	8.862	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.020	-0.013	25.524	0.058	0.058	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.875	-0.912	27.178	-8.825	-8.825	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.017	-0.024	24.940	-0.317	-0.317	0.000	0.000	0.000	0.000
220	B	347	THR	0	0.011	0.009	26.771	0.177	0.177	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.048	0.030	24.322	-0.455	-0.455	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.001	0.004	23.928	0.337	0.337	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.865	-0.946	27.012	-10.134	-10.134	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.042	-0.017	21.613	0.027	0.027	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.052	-0.007	23.950	-0.321	-0.321	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.044	-0.012	25.518	0.617	0.617	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.860	-0.946	27.832	-9.689	-9.689	0.000	0.000	0.000	0.000
228	B	355	GLY	0	-0.003	0.004	28.815	0.108	0.108	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.064	0.037	24.024	-0.015	-0.015	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.868	0.927	25.071	10.476	10.476	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.785	-0.837	27.305	-9.511	-9.511	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.020	0.012	21.579	0.139	0.139	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.018	-0.005	21.255	0.067	0.067	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.029	-0.027	23.542	0.184	0.184	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.742	0.840	26.379	9.575	9.575	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.010	0.002	19.943	0.207	0.207	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.040	-0.006	20.200	0.053	0.053	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.907	0.974	23.772	9.320	9.320	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.002	-0.023	25.633	-0.120	-0.120	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.022	0.005	26.989	-0.102	-0.102	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.080	0.028	24.942	-0.083	-0.083	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.004	-0.009	26.211	-0.170	-0.170	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.072	-0.026	28.726	0.059	0.059	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.704	0.829	21.957	9.864	9.864	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.081	0.052	23.920	0.165	0.165	0.000	0.000	0.000	0.000
246	B	373	MET	0	-0.076	-0.063	24.058	-0.252	-0.252	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.040	-0.004	18.273	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.930	0.977	22.117	9.885	9.885	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.758	-0.864	25.083	-9.277	-9.277	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.062	-0.028	20.147	-0.076	-0.076	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.050	-0.040	19.940	-0.186	-0.186	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.934	-0.952	23.443	-9.554	-9.554	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.064	-0.030	25.253	0.013	0.013	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.029	0.002	26.754	-0.327	-0.327	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.021	-0.031	21.211	-0.223	-0.223	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.014	-0.007	20.764	-0.475	-0.475	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.002	-0.011	24.161	-0.401	-0.401	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.045	-0.007	26.397	-0.062	-0.062	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.077	-0.052	22.170	-0.225	-0.225	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.918	-0.946	20.814	-15.621	-15.621	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:1395:626)