FMO DATABASE

FMODB ID: PLL9P

Calculation Name: 2W1G-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 2-{4-[(cyclopropylcarbamoyl)amino]-1h-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1h-3,1-benzimidazol-3-ium

ligand 3-letter code: L0G

PDB ID: 2W1G

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	L0G=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3791611.321032
FMO2-HF: Nuclear repulsion	3685818.295382
FMO2-HF: Total energy	-105793.02565
FMO2-MP2: Total energy	-106106.88823

3D Structure

Snapshot

Ligand structure

L0G

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.
-16.257	-11.689	86.887	-24.769	-66.687	0.071

Interactive mode: IFIE and PIEDA for fragment #261(A:1390:L0G)

Summations of interaction energy for fragment #261(A:1390:L0G)

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.
-16.257	-11.689	86.887	-24.769	-66.687	-0.071

Interaction energy analysis for fragmet #261(A:1390:L0G)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.931 / q_NPA : 0.997

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	0.808	0.892	14.419	12.526	12.526	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.108	0.044	17.134	0.267	0.267	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.054	0.038	14.628	-0.316	-0.316	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.918	-0.946	17.009	-11.592	-11.592	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.798	-0.908	16.443	-12.430	-12.430	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.060	-0.026	11.606	-0.556	-0.556	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.892	-0.920	14.410	-15.036	-15.036	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.019	-0.005	11.442	-1.202	-1.202	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.054	0.025	10.801	0.542	0.542	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.943	0.968	1.439	55.717	35.386	33.220	-6.035	-6.853	0.001
11	A	138	PRO	0	0.026	-0.004	7.249	-1.384	-1.384	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.075	-0.030	2.152	-7.917	-4.241	5.623	-1.701	-7.598	0.014
13	A	140	GLY	0	-0.032	-0.030	1.875	-8.873	-7.934	4.884	-3.192	-2.631	-0.007
14	A	141	LYS	1	0.928	0.961	2.862	34.393	32.189	0.056	2.898	-0.751	-0.001
15	A	142	GLY	0	0.136	0.066	3.252	-3.962	-3.273	0.057	-0.321	-0.425	-0.002
16	A	143	LYS	1	0.913	0.966	5.962	15.932	15.932	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.029	0.008	8.931	0.697	0.697	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.059	0.041	8.589	0.915	0.915	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.061	-0.029	6.082	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.028	0.027	2.322	-2.442	-0.661	5.632	-2.042	-5.370	0.022
21	A	148	TYR	0	-0.007	-0.006	5.026	-3.613	-3.442	-0.001	-0.010	-0.160	0.000
22	A	149	LEU	0	0.017	0.024	5.997	0.278	0.278	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.017	-0.007	7.567	1.336	1.336	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.848	0.924	9.639	16.117	16.117	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.803	-0.902	12.355	-13.347	-13.347	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.838	0.908	14.117	13.780	13.780	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.006	-0.014	17.701	0.146	0.146	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.022	-0.001	15.520	0.153	0.153	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.891	0.935	16.072	13.711	13.711	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.017	0.016	8.699	-1.021	-1.021	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.011	-0.009	7.744	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.018	-0.005	5.972	-0.177	-0.177	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.016	-0.023	2.855	-1.661	-0.418	0.491	-0.442	-1.292	0.003
34	A	161	LEU	0	0.015	0.008	4.870	0.600	0.799	-0.001	-0.006	-0.192	0.000
35	A	162	LYS	1	0.942	0.991	2.720	13.912	16.389	0.223	-1.167	-1.533	0.014
36	A	163	VAL	0	-0.033	-0.037	6.129	1.094	1.094	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.008	0.004	7.459	-0.534	-0.534	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.028	0.007	10.807	0.720	0.720	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.919	0.985	14.244	11.223	11.223	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.076	0.040	16.911	0.061	0.061	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.022	-0.033	13.248	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.037	-0.014	11.949	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.865	-0.923	15.762	-10.792	-10.792	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.944	0.972	18.810	10.663	10.663	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.111	-0.054	16.241	0.278	0.278	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.049	0.041	18.104	-0.174	-0.174	0.000	0.000	0.000	0.000
47	A	174	VAL	0	0.006	0.004	13.793	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.860	-0.936	16.085	-11.149	-11.149	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.032	-0.028	17.561	0.052	0.052	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.047	-0.028	14.721	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.041	0.028	10.818	-0.254	-0.254	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.938	0.953	13.645	10.317	10.317	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.944	0.984	15.916	11.925	11.925	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.899	-0.940	7.683	-17.465	-17.465	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.047	-0.041	11.880	-0.410	-0.410	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.921	-0.963	12.990	-11.176	-11.176	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.013	0.004	14.413	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.034	-0.022	6.223	0.596	0.596	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.043	0.007	11.608	-0.695	-0.695	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.080	-0.040	13.289	-0.312	-0.312	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.004	0.002	13.341	0.462	0.462	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.840	0.911	13.155	13.222	13.222	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.074	0.034	12.708	0.103	0.103	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.022	0.017	11.856	-0.915	-0.915	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.009	-0.010	11.360	-0.367	-0.367	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.030	-0.021	9.911	0.117	0.117	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.070	-0.007	2.320	-1.271	-0.772	2.414	-0.643	-2.270	0.001
68	A	195	ARG	1	0.966	0.972	6.489	18.166	18.166	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.020	0.014	5.967	-2.395	-2.395	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.057	-0.043	7.186	0.857	0.857	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.023	0.006	10.288	1.078	1.078	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.027	-0.014	10.953	-0.713	-0.713	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.009	-0.009	12.644	0.558	0.558	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.000	0.002	14.672	-0.597	-0.597	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.812	-0.912	17.189	-12.333	-12.333	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.003	0.015	19.985	0.231	0.231	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.011	-0.015	17.941	0.069	0.069	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.888	0.928	13.894	14.161	14.161	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.010	0.021	12.600	0.398	0.398	0.000	0.000	0.000	0.000
80	A	207	TYR	0	0.004	-0.002	10.715	-0.676	-0.676	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.028	0.014	7.128	0.545	0.545	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.003	0.013	7.417	-1.114	-1.114	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.015	-0.004	2.534	-0.400	0.986	0.328	-0.357	-1.358	-0.002
84	A	211	GLU	-1	-0.747	-0.839	4.386	-23.619	-23.234	0.000	-0.179	-0.206	-0.001
85	A	212	TYR	0	-0.024	-0.014	2.061	-26.953	-20.600	4.919	-4.387	-6.886	-0.031
86	A	213	ALA	0	0.029	0.016	2.211	-5.759	-5.207	4.624	-1.592	-3.584	0.015
87	A	214	PRO	0	0.019	-0.012	2.322	-9.798	-8.102	5.502	-2.240	-4.959	-0.033
88	A	215	LEU	0	0.001	-0.018	2.329	-31.384	-28.207	6.458	-3.621	-6.012	-0.052
89	A	216	GLY	0	-0.040	-0.010	2.164	-4.267	-2.935	9.189	-3.579	-6.943	-0.012
90	A	217	THR	0	0.029	0.004	3.101	8.032	4.947	0.626	4.895	-2.436	-0.001
91	A	218	VAL	0	0.083	0.037	6.004	-1.805	-1.805	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.012	0.013	6.680	0.306	0.306	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.923	0.955	5.002	35.396	35.396	0.000	0.000	0.000	0.000
94	A	221	GLU	-1	-0.834	-0.923	6.442	-36.164	-36.164	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.047	0.035	8.421	1.836	1.836	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.034	0.037	9.845	-0.885	-0.885	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.795	0.911	5.814	38.454	38.454	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.037	0.022	9.852	1.265	1.265	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.120	-0.089	12.932	2.434	2.434	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.940	0.935	15.132	16.184	16.184	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.037	-0.013	11.653	-0.667	-0.667	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.818	-0.912	16.482	-15.753	-15.753	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.792	-0.886	18.999	-12.670	-12.670	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.112	0.064	19.759	0.261	0.261	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.900	1.009	9.260	24.865	24.865	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.059	-0.044	16.765	-0.723	-0.723	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.012	0.014	18.616	-0.180	-0.180	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.019	-0.030	16.656	0.338	0.338	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.004	0.007	10.820	-0.642	-0.642	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.005	0.002	16.514	0.079	0.079	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.045	0.045	19.448	0.544	0.544	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.873	-0.949	14.705	-19.468	-19.468	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.024	-0.014	14.432	0.059	0.059	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.003	-0.006	16.837	0.421	0.421	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.008	-0.006	18.244	1.111	1.111	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.020	0.004	14.232	0.454	0.454	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.033	0.000	16.208	0.319	0.319	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.012	-0.007	18.314	0.693	0.693	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.009	-0.013	16.325	0.470	0.470	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.070	0.002	15.989	0.134	0.134	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.038	0.006	18.546	0.570	0.570	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.086	-0.039	21.391	0.523	0.523	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.923	0.965	19.189	11.677	11.677	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.889	0.928	21.967	9.514	9.514	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.032	0.000	16.196	0.096	0.096	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.029	0.014	19.256	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.047	-0.015	10.699	0.711	0.711	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.752	0.856	15.604	12.176	12.176	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.931	-0.964	11.006	-17.418	-17.418	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.074	0.052	11.265	-1.353	-1.353	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.971	0.997	8.899	19.286	19.286	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.082	0.043	9.145	-1.576	-1.576	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.998	-1.008	5.677	-25.683	-25.683	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.127	-0.067	4.327	-5.031	-4.957	-0.001	-0.024	-0.049	0.000
135	A	262	LEU	0	-0.029	0.000	6.573	1.015	1.015	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.033	-0.024	2.794	-7.959	-4.549	2.645	-1.015	-5.040	0.001
137	A	264	LEU	0	0.012	0.014	5.584	3.176	3.176	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.018	-0.006	5.260	-3.841	-3.841	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.033	-0.027	7.534	-1.896	-1.896	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.049	-0.020	8.341	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.010	0.008	8.664	0.830	0.830	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.828	-0.909	9.729	-24.146	-24.146	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.007	0.007	9.846	-2.318	-2.318	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.803	0.870	6.949	24.071	24.071	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.013	0.030	8.180	-1.777	-1.777	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.017	-0.016	4.715	0.130	0.279	-0.001	-0.009	-0.139	0.000
147	A	274	ASP	-1	-0.885	-0.958	5.894	-18.616	-18.616	0.000	0.000	0.000	0.000
148	A	275	PHE	0	0.035	0.015	7.413	0.541	0.541	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.052	0.033	9.968	0.956	0.956	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.084	-0.047	11.518	1.478	1.478	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.014	0.019	13.690	0.632	0.632	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.068	-0.047	15.494	0.393	0.393	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.053	0.030	19.129	-0.184	-0.184	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.038	0.014	21.809	0.072	0.072	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.024	0.011	25.263	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.007	-0.002	24.356	0.071	0.071	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.007	-0.001	26.479	0.060	0.060	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.944	0.983	26.901	8.779	8.779	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.834	0.905	16.608	12.309	12.309	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.024	0.007	22.469	0.247	0.247	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.019	0.011	17.150	-0.220	-0.220	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.005	0.006	19.491	0.099	0.099	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.057	-0.044	17.005	-0.380	-0.380	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.033	0.034	15.275	-0.541	-0.541	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.005	-0.004	12.896	0.656	0.656	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.012	-0.015	16.048	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.862	-0.926	16.012	-13.854	-13.854	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.090	-0.118	13.187	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.029	-0.034	17.075	0.233	0.233	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.012	0.011	19.524	0.170	0.170	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.042	0.007	22.944	0.092	0.092	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.777	-0.862	25.238	-10.057	-10.057	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.051	0.008	19.756	-0.088	-0.088	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.005	0.008	21.568	0.080	0.080	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.873	-0.927	24.530	-8.623	-8.623	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.031	0.006	26.893	0.277	0.277	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.814	0.899	27.890	9.087	9.087	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.020	-0.004	28.482	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.044	-0.010	23.068	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.772	-0.889	26.216	-9.688	-9.688	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.865	-0.959	23.190	-10.376	-10.376	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.844	0.913	23.628	9.431	9.431	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.040	-0.008	20.152	-0.215	-0.215	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.685	-0.863	18.316	-13.589	-13.589	0.000	0.000	0.000	0.000
185	A	312	LEU	0	0.001	-0.002	19.755	-0.480	-0.480	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.002	0.017	20.535	0.151	0.151	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.018	-0.016	16.865	-0.335	-0.335	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.008	0.015	17.781	-0.602	-0.602	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.044	0.025	19.200	-0.250	-0.250	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.028	-0.011	17.533	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.005	-0.012	13.034	-0.374	-0.374	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.057	-0.009	16.843	-0.430	-0.430	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.000	-0.022	19.727	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.791	-0.851	14.091	-18.414	-18.414	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.031	-0.012	13.192	-0.878	-0.878	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.026	0.023	17.660	-0.288	-0.288	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.067	-0.035	20.702	0.345	0.345	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.010	-0.002	17.843	0.216	0.216	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.927	0.968	17.416	12.706	12.706	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.050	0.033	16.143	0.437	0.437	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.011	-0.006	18.698	0.387	0.387	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.029	-0.035	21.168	0.583	0.583	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.918	-0.943	17.984	-14.365	-14.365	0.000	0.000	0.000	0.000
204	A	331	ALA	0	0.001	-0.013	21.181	0.598	0.598	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.014	0.012	21.617	-0.711	-0.711	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.003	0.008	23.096	0.061	0.061	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.035	0.021	20.589	0.097	0.097	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.034	-0.010	22.957	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.888	-0.946	26.342	-10.048	-10.048	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.061	0.021	20.698	0.050	0.050	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.001	0.012	24.128	0.108	0.108	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.914	0.956	25.687	8.621	8.621	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.907	0.960	24.271	11.118	11.118	0.000	0.000	0.000	0.000
214	A	341	ILE	0	-0.015	0.009	21.291	0.132	0.132	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.067	-0.042	25.670	0.187	0.187	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.875	0.939	28.700	8.621	8.621	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.041	-0.015	27.738	0.114	0.114	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.918	-0.959	28.647	-8.909	-8.909	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.031	-0.012	25.980	-0.338	-0.338	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.003	-0.009	27.772	0.252	0.252	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.029	0.023	26.222	-0.404	-0.404	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.014	0.018	25.867	0.360	0.360	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.860	-0.952	29.033	-9.625	-9.625	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.067	-0.031	23.539	0.142	0.142	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.040	0.004	25.188	-0.266	-0.266	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.055	0.010	27.436	0.549	0.549	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.882	-0.951	29.508	-9.469	-9.469	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.031	0.012	30.431	0.094	0.094	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.055	0.027	26.056	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.872	0.937	27.200	9.906	9.906	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.792	-0.847	29.387	-9.394	-9.394	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.003	0.001	24.659	0.094	0.094	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.006	-0.006	23.501	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.040	-0.034	26.011	0.159	0.159	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.773	0.871	29.243	9.501	9.501	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.019	-0.010	23.144	0.172	0.172	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.021	0.000	22.582	0.002	0.002	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.958	0.991	26.387	9.155	9.155	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.000	0.001	28.334	-0.115	-0.115	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.010	-0.009	29.829	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.059	0.009	28.252	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.011	0.008	29.554	-0.191	-0.191	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.015	-0.009	32.147	0.066	0.066	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.718	0.840	25.295	10.252	10.252	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.063	0.049	27.772	0.152	0.152	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.043	-0.019	26.925	-0.213	-0.213	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.040	0.013	21.992	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.938	0.964	25.622	9.351	9.351	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.784	-0.893	28.033	-9.361	-9.361	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.036	-0.013	23.652	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.052	-0.037	22.672	-0.203	-0.203	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.939	-0.975	26.471	-9.599	-9.599	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.039	-0.009	28.511	0.099	0.099	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.033	-0.008	29.459	-0.253	-0.253	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.036	-0.044	22.789	-0.131	-0.131	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.017	0.024	23.688	-0.384	-0.384	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.024	0.007	25.476	-0.186	-0.186	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.063	-0.021	27.509	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.108	-0.085	23.312	-0.085	-0.085	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.952	-0.989	21.573	-14.649	-14.649	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1390:L0G)