FMO DATABASE

FMODB ID: XMMZX

Calculation Name: 2W1D-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 2-(1h-pyrazol-3-yl)-1h-benzimidazole

ligand 3-letter code: L0D

PDB ID: 2W1D

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	-3729857.542172
FMO2-HF: Nuclear repulsion	3624726.96471
FMO2-HF: Total energy	-105130.577461
FMO2-MP2: Total energy	-105442.37852

3D Structure

Snapshot

Ligand structure

L0D

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.
-67.847	-44.959	30.477	-16.341	-37.032	0.032

Interactive mode: IFIE and PIEDA for fragment #261(A:1391:L0D)

Summations of interaction energy for fragment #261(A:1391:L0D)

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.
-67.847	-44.959	30.477	-16.341	-37.032	-0.032

Interaction energy analysis for fragmet #261(A:1391:L0D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.014

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	0.781	0.884	14.575	0.762	0.762	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.084	0.037	17.480	0.021	0.021	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.036	0.006	14.522	-0.057	-0.057	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.950	-0.968	16.785	-0.195	-0.195	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.764	-0.882	16.212	-0.519	-0.519	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.057	-0.031	11.328	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.893	-0.937	14.225	0.054	0.054	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.030	-0.015	11.209	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.046	0.019	11.253	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.933	0.976	2.427	-7.938	-6.522	1.418	-0.946	-1.887	0.013
11	A	138	PRO	0	0.027	-0.004	8.119	0.468	0.468	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.064	-0.024	2.907	-5.461	-0.721	2.081	-1.523	-5.298	0.020
13	A	140	GLY	0	-0.012	-0.011	3.227	-0.083	1.020	0.082	-0.346	-0.841	-0.002
14	A	141	LYS	1	0.927	0.971	5.524	-4.515	-4.515	0.000	0.000	0.000	0.000
15	A	142	GLY	0	0.118	0.054	8.152	0.024	0.024	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.891	0.951	10.874	-0.314	-0.314	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.022	0.003	12.154	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.040	0.028	11.727	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.041	-0.020	8.308	0.314	0.314	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.021	0.012	3.052	-1.945	-0.876	0.303	-0.429	-0.944	0.005
21	A	148	TYR	0	0.008	0.007	5.836	1.887	1.887	0.000	0.000	0.000	0.000
22	A	149	LEU	0	0.039	0.025	5.493	-0.562	-0.562	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.028	-0.016	7.478	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.873	0.945	9.329	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.840	-0.915	12.142	-0.620	-0.620	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.903	0.941	13.978	0.217	0.217	0.000	0.000	0.000	0.000
27	A	154	GLN	0	0.000	-0.004	17.591	0.056	0.056	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.032	-0.011	15.524	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.897	0.942	15.995	0.307	0.307	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.024	0.018	8.623	0.047	0.047	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.013	0.010	7.789	0.121	0.121	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.042	-0.016	5.750	-0.512	-0.512	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.003	-0.015	2.753	0.642	1.813	0.851	-0.561	-1.461	0.004
34	A	161	LEU	0	0.020	0.025	4.729	-1.392	-1.270	-0.001	-0.009	-0.112	0.000
35	A	162	LYS	1	0.955	0.996	4.185	3.726	3.878	-0.001	-0.005	-0.147	0.000
36	A	163	VAL	0	-0.036	-0.033	6.756	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.015	0.013	9.689	0.247	0.247	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.010	0.005	12.547	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.884	0.967	16.286	0.263	0.263	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.115	0.051	18.725	0.008	0.008	0.000	0.000	0.000	0.000
41	A	168	GLN	0	0.001	-0.019	16.540	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.037	-0.011	14.135	0.003	0.003	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.854	-0.928	18.192	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.978	0.984	21.847	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.137	-0.062	19.293	0.013	0.013	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.028	0.022	20.741	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.035	-0.015	16.861	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.850	-0.920	17.997	-0.278	-0.278	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.004	-0.008	18.191	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.024	-0.031	15.812	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.017	0.028	11.766	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.956	0.955	13.872	0.350	0.350	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.905	0.971	16.500	0.450	0.450	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.860	-0.930	8.369	-1.907	-1.907	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.073	-0.047	12.340	-0.196	-0.196	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.952	-0.974	13.328	-0.843	-0.843	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.023	0.005	14.676	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.012	-0.006	7.486	-0.465	-0.465	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.058	-0.003	11.523	-0.276	-0.276	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.035	-0.023	13.416	0.004	0.004	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.021	0.007	13.708	0.130	0.130	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.851	0.918	13.523	1.153	1.153	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.052	0.015	12.918	0.081	0.081	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.031	0.027	11.962	-0.256	-0.256	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.005	-0.009	11.208	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.029	-0.020	10.130	0.177	0.177	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.075	-0.010	2.558	-1.434	-0.347	0.442	-0.386	-1.144	-0.002
68	A	195	ARG	1	0.962	0.975	6.751	2.719	2.719	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.016	0.000	6.290	-1.437	-1.437	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.052	-0.034	7.021	0.487	0.487	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.027	0.015	10.409	0.427	0.427	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.035	-0.021	10.684	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.003	0.000	12.312	0.135	0.135	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.023	0.016	14.562	0.003	0.003	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.782	-0.904	17.181	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.010	0.011	19.925	0.001	0.001	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.000	-0.015	19.210	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.885	0.927	14.918	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.010	0.010	13.341	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.023	-0.014	10.977	0.106	0.106	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.001	-0.005	7.441	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.004	0.015	7.075	-0.392	-0.392	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.012	-0.010	3.218	-0.316	0.298	0.035	-0.156	-0.494	-0.002
84	A	211	GLU	-1	-0.769	-0.860	4.197	-4.132	-3.395	0.000	-0.373	-0.364	-0.001
85	A	212	TYR	0	-0.003	-0.015	1.950	-24.581	-20.019	9.174	-6.521	-7.216	-0.050
86	A	213	ALA	0	0.020	0.007	2.109	-2.968	-5.204	7.394	-1.282	-3.877	0.019
87	A	214	PRO	0	-0.026	-0.033	2.344	-9.210	-6.377	2.332	-2.097	-3.069	-0.028
88	A	215	LEU	0	-0.002	0.014	2.754	-3.570	-1.275	0.496	-1.222	-1.568	-0.016
89	A	216	GLY	0	-0.001	0.018	2.742	0.328	2.491	3.652	-2.241	-3.574	0.002
90	A	217	THR	0	0.022	0.009	3.559	-1.328	-2.770	0.220	2.588	-1.366	0.002
91	A	218	VAL	0	0.063	0.022	6.053	-0.194	-0.194	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.040	0.019	7.810	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.922	0.954	4.471	-2.678	-2.534	-0.001	-0.006	-0.137	0.000
94	A	221	GLU	-1	-0.818	-0.923	7.379	0.733	0.733	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.036	0.027	9.440	-0.252	-0.252	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.035	0.012	9.623	0.058	0.058	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.815	0.928	9.396	-0.970	-0.970	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.024	0.021	11.610	-0.115	-0.115	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.145	-0.081	14.288	-0.138	-0.138	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.974	0.963	16.281	-0.413	-0.413	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.043	-0.017	12.527	0.033	0.033	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.813	-0.900	18.386	0.152	0.152	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.782	-0.882	20.874	0.093	0.093	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.071	0.036	22.246	0.010	0.010	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.884	1.020	11.500	-0.472	-0.472	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.056	-0.056	18.343	0.000	0.000	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.006	0.003	20.048	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.031	-0.015	17.713	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.013	0.000	12.118	0.039	0.039	0.000	0.000	0.000	0.000
110	A	237	ILE	0	0.011	-0.002	17.308	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.009	0.023	20.253	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.825	-0.924	14.953	-0.412	-0.412	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.041	-0.014	14.796	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.016	0.004	17.139	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.001	-0.024	18.641	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.018	0.019	14.601	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.038	0.010	16.581	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.039	-0.014	18.668	0.023	0.023	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.006	-0.004	16.905	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.066	0.004	16.527	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.013	-0.006	19.021	0.021	0.021	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.135	-0.075	21.632	0.023	0.023	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.910	0.951	19.418	0.692	0.692	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.856	0.930	22.232	0.300	0.300	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.029	-0.002	17.386	0.010	0.010	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.004	-0.018	19.127	0.003	0.003	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.107	-0.021	11.150	0.106	0.106	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.808	0.868	16.429	0.299	0.299	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.867	-0.928	13.717	0.117	0.117	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.064	0.040	13.489	0.020	0.020	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.920	0.973	12.539	-0.298	-0.298	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.092	0.043	11.738	0.031	0.031	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-1.033	-1.020	8.747	1.530	1.530	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.099	-0.060	7.575	0.482	0.482	0.000	0.000	0.000	0.000
135	A	262	LEU	0	-0.054	-0.012	8.516	-0.633	-0.633	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.024	-0.023	3.010	-1.782	0.576	2.000	-0.826	-3.533	0.004
137	A	264	LEU	0	0.012	0.013	6.028	-0.543	-0.543	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.001	-0.018	5.636	-0.903	-0.903	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.009	-0.062	7.765	0.251	0.251	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.045	0.008	9.144	0.205	0.205	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.011	0.020	9.932	0.155	0.155	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.852	-0.928	10.906	-1.092	-1.092	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.012	0.024	9.917	-0.149	-0.149	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.782	0.883	6.915	2.046	2.046	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.019	0.031	8.275	0.133	0.133	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.006	-0.002	5.156	-0.696	-0.696	0.000	0.000	0.000	0.000
147	A	274	ASP	-1	-0.881	-0.949	6.620	-0.389	-0.389	0.000	0.000	0.000	0.000
148	A	275	PHE	0	0.039	0.027	8.193	0.421	0.421	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.042	0.029	11.483	0.077	0.077	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.037	-0.032	13.190	0.063	0.063	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.002	0.028	14.636	0.034	0.034	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.050	-0.047	16.625	0.027	0.027	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.043	0.025	20.323	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.027	0.019	22.636	0.022	0.022	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.067	-0.026	22.884	0.024	0.024	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.096	0.031	25.061	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.032	-0.017	26.612	0.023	0.023	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.903	0.959	20.814	0.182	0.182	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.962	0.980	25.286	0.064	0.064	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.020	0.005	24.130	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.018	0.019	25.493	0.001	0.001	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.042	-0.023	19.782	0.022	0.022	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.011	-0.003	20.194	0.004	0.004	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.035	0.006	19.204	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.005	0.012	16.247	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.011	-0.020	19.429	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.842	-0.914	19.858	0.312	0.312	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.098	-0.119	16.380	0.013	0.013	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.047	-0.020	20.094	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	297	PRO	0	-0.001	0.015	22.533	0.016	0.016	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.046	0.007	25.757	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.753	-0.852	27.662	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.025	-0.024	23.127	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.015	0.003	25.451	0.001	0.001	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.914	-0.929	27.714	0.017	0.017	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.066	-0.029	29.316	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.852	0.915	29.829	0.026	0.026	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.013	-0.003	29.804	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.003	-0.010	24.573	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.821	-0.918	26.710	-0.193	-0.193	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.747	-0.903	23.727	-0.341	-0.341	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.813	0.912	23.967	0.146	0.146	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.037	-0.010	21.516	0.029	0.029	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.684	-0.854	19.060	-0.303	-0.303	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.019	-0.011	21.232	0.016	0.016	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.023	0.027	23.219	0.015	0.015	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.011	-0.004	19.149	0.035	0.035	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.008	0.023	19.410	0.050	0.050	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.044	0.018	21.232	0.029	0.029	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.037	-0.025	20.221	0.032	0.032	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.016	-0.028	15.360	0.054	0.054	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.047	-0.002	19.259	0.053	0.053	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.009	-0.024	21.612	0.024	0.024	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.806	-0.857	15.933	0.623	0.623	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.034	-0.012	14.838	0.064	0.064	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.019	0.015	18.624	0.023	0.023	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.067	-0.040	21.786	0.006	0.006	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.013	0.001	18.368	0.005	0.005	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.922	0.975	18.367	-0.286	-0.286	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.062	0.030	18.540	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.018	-0.009	21.154	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.036	-0.044	23.948	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.901	-0.928	19.992	0.490	0.490	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.025	-0.015	23.969	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.017	0.002	24.466	0.057	0.057	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.006	-0.005	25.996	0.003	0.003	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.022	0.009	24.236	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.037	-0.013	26.875	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.878	-0.931	29.372	0.212	0.212	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.071	0.033	24.548	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.014	0.018	27.794	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.911	0.957	29.338	-0.129	-0.129	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.900	0.954	26.952	-0.225	-0.225	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.001	0.022	24.922	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.048	-0.032	29.265	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.861	0.930	32.134	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.038	-0.020	31.001	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.925	-0.966	32.007	0.115	0.115	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.033	-0.018	28.592	0.020	0.020	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.022	-0.019	29.822	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.061	0.039	28.081	0.018	0.018	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.005	0.020	26.574	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.855	-0.949	29.859	0.138	0.138	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.072	-0.033	24.359	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.054	-0.003	26.489	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.047	0.005	28.867	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.885	-0.959	30.886	0.057	0.057	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.007	0.000	32.223	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.062	0.034	27.303	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.914	0.966	29.023	-0.113	-0.113	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.794	-0.842	30.974	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.003	0.004	26.426	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.021	0.001	25.726	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.072	-0.068	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.759	0.860	31.322	0.025	0.025	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.015	0.002	24.983	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.031	-0.007	25.630	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.966	0.990	29.036	0.018	0.018	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.028	0.005	31.064	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.011	-0.004	32.475	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.080	0.030	30.045	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.002	-0.007	31.081	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.075	-0.036	33.696	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.743	0.854	27.218	0.067	0.067	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.074	0.050	29.019	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.000	0.001	27.475	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.039	0.012	22.296	0.014	0.014	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.950	0.977	26.018	0.249	0.249	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.833	-0.920	28.325	-0.115	-0.115	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.050	-0.020	24.838	0.017	0.017	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.046	-0.035	22.830	0.010	0.010	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.949	-0.982	26.584	-0.161	-0.161	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.018	0.014	29.247	0.012	0.012	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.025	-0.004	30.368	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.030	-0.035	24.124	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.021	0.012	24.303	0.015	0.015	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.013	0.003	26.658	0.005	0.005	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.072	-0.021	28.674	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.116	-0.084	25.150	0.018	0.018	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.936	-0.977	22.715	-0.134	-0.134	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #261(A:1391:L0D)