FMO DATABASE

FMODB ID: P53ZP

Calculation Name: 2XNE-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 3-chloro-n-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine

ligand 3-letter code: ASH

PDB ID: 2XNE

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	-3787457.889267
FMO2-HF: Nuclear repulsion	3681259.211736
FMO2-HF: Total energy	-106198.677531
FMO2-MP2: Total energy	-106512.37849

3D Structure

Snapshot

Ligand structure

ASH

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.
-48.902	-46.115	33.840	-17.162	-19.462	-0.035

Interactive mode: IFIE and PIEDA for fragment #261(A:387:SER)

Summations of interaction energy for fragment #261(A:387:SER)

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.
-48.902	-46.115	33.84	-17.162	-19.462	0.035

Interaction energy analysis for fragmet #261(A:387:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.919

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	1389	ASH	0	-0.001	0.014	22.629	-0.142	-0.142	0.000	0.000	0.000	0.000
2	A	128	TRP	1	0.787	0.890	33.252	-8.677	-8.677	0.000	0.000	0.000	0.000
3	A	129	ALA	0	0.111	0.043	38.025	-0.120	-0.120	0.000	0.000	0.000	0.000
4	A	130	LEU	0	0.045	0.028	38.326	0.182	0.182	0.000	0.000	0.000	0.000
5	A	131	GLU	-1	-0.896	-0.946	39.949	7.552	7.552	0.000	0.000	0.000	0.000
6	A	132	ASP	-1	-0.838	-0.926	37.943	8.136	8.136	0.000	0.000	0.000	0.000
7	A	133	PHE	0	-0.062	-0.039	33.266	0.269	0.269	0.000	0.000	0.000	0.000
8	A	134	GLU	-1	-0.889	-0.918	36.422	8.310	8.310	0.000	0.000	0.000	0.000
9	A	135	ILE	0	-0.037	-0.025	34.747	0.340	0.340	0.000	0.000	0.000	0.000
10	A	136	GLY	0	0.045	0.021	33.479	-0.168	-0.168	0.000	0.000	0.000	0.000
11	A	137	ARG	1	0.928	0.963	26.210	-11.991	-11.991	0.000	0.000	0.000	0.000
12	A	138	PRO	0	0.008	-0.012	31.686	0.231	0.231	0.000	0.000	0.000	0.000
13	A	139	LEU	0	-0.071	-0.030	25.560	0.097	0.097	0.000	0.000	0.000	0.000
14	A	140	GLY	0	0.019	0.008	27.041	0.370	0.370	0.000	0.000	0.000	0.000
15	A	141	LYS	1	0.942	0.981	28.507	-10.248	-10.248	0.000	0.000	0.000	0.000
16	A	142	GLY	0	0.074	0.027	29.079	0.411	0.411	0.000	0.000	0.000	0.000
17	A	143	LYS	1	0.892	0.944	30.375	-9.814	-9.814	0.000	0.000	0.000	0.000
18	A	144	PHE	0	-0.002	-0.017	32.002	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	145	GLY	0	0.057	0.024	33.379	-0.340	-0.340	0.000	0.000	0.000	0.000
20	A	146	ASN	0	-0.017	0.009	32.003	0.422	0.422	0.000	0.000	0.000	0.000
21	A	147	VAL	0	0.042	0.020	26.850	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	148	TYR	0	0.008	0.007	29.946	0.102	0.102	0.000	0.000	0.000	0.000
23	A	149	LEU	0	0.031	0.026	27.372	0.217	0.217	0.000	0.000	0.000	0.000
24	A	150	ALA	0	-0.016	-0.002	30.003	-0.456	-0.456	0.000	0.000	0.000	0.000
25	A	151	ARG	1	0.890	0.948	30.702	-8.967	-8.967	0.000	0.000	0.000	0.000
26	A	152	GLU	-1	-0.884	-0.934	32.786	9.323	9.323	0.000	0.000	0.000	0.000
27	A	153	LYS	1	0.881	0.956	34.705	-7.871	-7.871	0.000	0.000	0.000	0.000
28	A	154	GLN	0	0.031	-0.001	37.909	0.186	0.186	0.000	0.000	0.000	0.000
29	A	155	SER	0	0.037	0.017	32.795	0.022	0.022	0.000	0.000	0.000	0.000
30	A	156	LYS	1	0.820	0.894	33.617	-8.521	-8.521	0.000	0.000	0.000	0.000
31	A	157	PHE	0	0.036	0.031	25.473	0.283	0.283	0.000	0.000	0.000	0.000
32	A	158	ILE	0	0.014	-0.002	25.984	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	159	LEU	0	-0.030	-0.026	26.305	0.477	0.477	0.000	0.000	0.000	0.000
34	A	160	ALA	0	-0.006	-0.003	25.878	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	161	LEU	0	0.003	0.008	27.704	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	162	LYS	1	0.867	0.943	26.377	-11.903	-11.903	0.000	0.000	0.000	0.000
37	A	163	VAL	0	0.026	0.008	30.765	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	164	LEU	0	-0.042	-0.014	31.553	0.052	0.052	0.000	0.000	0.000	0.000
39	A	165	PHE	0	0.045	0.013	35.421	-0.224	-0.224	0.000	0.000	0.000	0.000
40	A	166	LYS	1	0.829	0.925	34.952	-8.739	-8.739	0.000	0.000	0.000	0.000
41	A	167	ALA	0	0.057	0.031	39.859	-0.153	-0.153	0.000	0.000	0.000	0.000
42	A	168	GLN	0	-0.038	-0.022	42.624	-0.257	-0.257	0.000	0.000	0.000	0.000
43	A	169	LEU	0	0.008	0.010	44.325	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	170	GLU	-1	-0.844	-0.898	44.689	6.503	6.503	0.000	0.000	0.000	0.000
45	A	171	LYS	1	0.891	0.922	45.184	-6.437	-6.437	0.000	0.000	0.000	0.000
46	A	172	ALA	0	-0.014	0.005	40.519	0.161	0.161	0.000	0.000	0.000	0.000
47	A	173	GLY	0	0.058	0.023	39.518	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	174	VAL	0	-0.049	-0.043	33.101	0.090	0.090	0.000	0.000	0.000	0.000
49	A	175	GLU	-1	-0.778	-0.914	34.639	8.673	8.673	0.000	0.000	0.000	0.000
50	A	176	HIS	0	-0.017	0.018	35.071	0.199	0.199	0.000	0.000	0.000	0.000
51	A	177	GLN	0	0.020	0.006	31.073	0.221	0.221	0.000	0.000	0.000	0.000
52	A	178	LEU	0	0.048	0.048	30.731	0.293	0.293	0.000	0.000	0.000	0.000
53	A	179	ARG	1	0.935	0.950	31.698	-8.049	-8.049	0.000	0.000	0.000	0.000
54	A	180	ARG	1	0.933	0.973	29.191	-10.078	-10.078	0.000	0.000	0.000	0.000
55	A	181	GLU	-1	-0.861	-0.908	26.663	11.501	11.501	0.000	0.000	0.000	0.000
56	A	182	VAL	0	-0.006	-0.024	27.425	0.366	0.366	0.000	0.000	0.000	0.000
57	A	183	GLU	-1	-0.934	-0.964	29.013	10.048	10.048	0.000	0.000	0.000	0.000
58	A	184	ILE	0	-0.047	-0.027	24.123	0.131	0.131	0.000	0.000	0.000	0.000
59	A	185	GLN	0	-0.009	-0.012	22.083	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	186	SER	0	-0.056	-0.029	24.095	0.385	0.385	0.000	0.000	0.000	0.000
61	A	187	HIS	0	-0.017	-0.012	26.077	0.015	0.015	0.000	0.000	0.000	0.000
62	A	188	LEU	0	-0.070	-0.020	19.443	0.293	0.293	0.000	0.000	0.000	0.000
63	A	189	ARG	1	0.823	0.921	20.584	-12.959	-12.959	0.000	0.000	0.000	0.000
64	A	190	HIS	0	0.112	0.053	11.583	-0.315	-0.315	0.000	0.000	0.000	0.000
65	A	191	PRO	0	-0.007	-0.003	12.714	-0.629	-0.629	0.000	0.000	0.000	0.000
66	A	192	ASN	0	0.034	0.028	9.766	1.247	1.247	0.000	0.000	0.000	0.000
67	A	193	ILE	0	-0.037	-0.005	13.061	-0.236	-0.236	0.000	0.000	0.000	0.000
68	A	194	LEU	0	-0.053	-0.020	16.514	-0.345	-0.345	0.000	0.000	0.000	0.000
69	A	195	ARG	1	0.866	0.933	17.218	-17.536	-17.536	0.000	0.000	0.000	0.000
70	A	196	LEU	0	-0.009	0.004	22.278	-0.253	-0.253	0.000	0.000	0.000	0.000
71	A	197	TYR	0	0.016	-0.009	23.600	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	198	GLY	0	0.014	0.009	28.391	-0.319	-0.319	0.000	0.000	0.000	0.000
73	A	199	TYR	0	-0.026	-0.013	31.249	0.157	0.157	0.000	0.000	0.000	0.000
74	A	200	PHE	0	0.008	0.004	33.907	-0.187	-0.187	0.000	0.000	0.000	0.000
75	A	201	HIS	0	-0.017	0.000	37.295	0.193	0.193	0.000	0.000	0.000	0.000
76	A	202	ASP	-1	-0.791	-0.902	39.852	7.626	7.626	0.000	0.000	0.000	0.000
77	A	203	ALA	0	-0.018	-0.011	43.277	0.025	0.025	0.000	0.000	0.000	0.000
78	A	204	THR	0	-0.033	0.001	43.316	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	205	ARG	1	0.864	0.931	38.387	-7.841	-7.841	0.000	0.000	0.000	0.000
80	A	206	VAL	0	0.004	-0.005	35.218	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	207	TYR	0	0.008	0.000	34.439	0.228	0.228	0.000	0.000	0.000	0.000
82	A	208	LEU	0	-0.021	-0.013	29.244	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	209	ILE	0	0.014	0.009	29.391	0.202	0.202	0.000	0.000	0.000	0.000
84	A	210	LEU	0	-0.004	-0.016	24.488	0.202	0.202	0.000	0.000	0.000	0.000
85	A	211	GLU	-1	-0.746	-0.882	19.105	16.486	16.486	0.000	0.000	0.000	0.000
86	A	212	TYR	0	-0.021	-0.003	23.041	0.201	0.201	0.000	0.000	0.000	0.000
87	A	213	ALA	0	0.040	0.019	18.748	0.419	0.419	0.000	0.000	0.000	0.000
88	A	214	PRO	0	-0.011	-0.021	18.896	-0.397	-0.397	0.000	0.000	0.000	0.000
89	A	215	LEU	0	0.001	0.011	15.308	-0.771	-0.771	0.000	0.000	0.000	0.000
90	A	216	GLY	0	-0.017	0.013	18.428	0.173	0.173	0.000	0.000	0.000	0.000
91	A	217	THR	0	0.024	0.003	18.272	0.796	0.796	0.000	0.000	0.000	0.000
92	A	218	VAL	0	0.068	0.027	13.246	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	219	TYR	0	-0.009	-0.008	15.804	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	220	ARG	1	0.868	0.920	18.826	-16.258	-16.258	0.000	0.000	0.000	0.000
95	A	221	GLU	-1	-0.870	-0.946	14.343	19.191	19.191	0.000	0.000	0.000	0.000
96	A	222	LEU	0	0.032	0.021	14.794	0.341	0.341	0.000	0.000	0.000	0.000
97	A	223	GLN	0	-0.007	0.000	17.163	-0.922	-0.922	0.000	0.000	0.000	0.000
98	A	224	LYS	1	0.843	0.931	17.859	-18.103	-18.103	0.000	0.000	0.000	0.000
99	A	225	LEU	0	-0.023	-0.010	13.649	-0.249	-0.249	0.000	0.000	0.000	0.000
100	A	226	SER	0	-0.056	0.004	17.015	-0.183	-0.183	0.000	0.000	0.000	0.000
101	A	227	LYS	1	0.943	0.952	14.126	-16.238	-16.238	0.000	0.000	0.000	0.000
102	A	228	PHE	0	-0.074	-0.035	9.755	0.467	0.467	0.000	0.000	0.000	0.000
103	A	229	ASP	-1	-0.833	-0.906	7.315	33.381	33.381	0.000	0.000	0.000	0.000
104	A	230	GLU	-1	-0.763	-0.878	5.513	26.097	26.097	0.000	0.000	0.000	0.000
105	A	231	GLN	0	0.074	0.042	2.617	-3.929	-0.749	0.926	-2.041	-2.065	0.023
106	A	232	ARG	1	0.927	0.984	3.452	-19.930	-19.174	0.093	-0.003	-0.845	0.001
107	A	233	THR	0	-0.039	-0.032	5.970	-0.667	-0.667	0.000	0.000	0.000	0.000
108	A	234	ALA	0	0.007	0.004	2.739	-4.461	-3.019	0.884	-0.833	-1.493	0.008
109	A	235	THR	0	0.047	0.032	2.906	3.656	7.851	0.602	-1.855	-2.942	0.005
110	A	236	TYR	0	-0.030	-0.014	3.573	-5.448	-5.199	0.013	0.063	-0.325	0.001
111	A	237	ILE	0	-0.009	-0.004	5.434	-3.683	-3.683	0.000	0.000	0.000	0.000
112	A	238	THR	0	0.021	0.002	1.711	-28.598	-32.596	13.281	-5.236	-4.047	0.043
113	A	239	GLU	-1	-0.847	-0.934	4.812	32.046	32.207	-0.001	-0.013	-0.147	0.000
114	A	240	LEU	0	-0.046	-0.026	7.107	-4.862	-4.862	0.000	0.000	0.000	0.000
115	A	241	ALA	0	0.034	0.007	7.900	-3.346	-3.346	0.000	0.000	0.000	0.000
116	A	242	ASN	0	0.007	-0.005	6.799	-5.274	-5.274	0.000	0.000	0.000	0.000
117	A	243	ALA	0	-0.009	-0.008	10.079	-2.512	-2.512	0.000	0.000	0.000	0.000
118	A	244	LEU	0	0.019	0.008	12.358	-2.176	-2.176	0.000	0.000	0.000	0.000
119	A	245	SER	0	0.008	0.000	12.760	-1.980	-1.980	0.000	0.000	0.000	0.000
120	A	246	TYR	0	0.019	0.002	14.345	-1.675	-1.675	0.000	0.000	0.000	0.000
121	A	247	CYS	0	-0.084	-0.035	16.359	-1.384	-1.384	0.000	0.000	0.000	0.000
122	A	248	HIS	0	0.043	0.013	16.889	-0.745	-0.745	0.000	0.000	0.000	0.000
123	A	249	SER	0	-0.024	-0.001	18.957	-0.995	-0.995	0.000	0.000	0.000	0.000
124	A	250	LYS	1	0.870	0.943	20.740	-13.528	-13.528	0.000	0.000	0.000	0.000
125	A	251	ARG	1	0.898	0.925	22.530	-11.405	-11.405	0.000	0.000	0.000	0.000
126	A	252	VAL	0	-0.055	-0.034	21.784	-0.591	-0.591	0.000	0.000	0.000	0.000
127	A	253	ILE	0	0.044	0.031	20.838	0.608	0.608	0.000	0.000	0.000	0.000
128	A	254	HIS	0	-0.034	-0.012	19.179	-0.598	-0.598	0.000	0.000	0.000	0.000
129	A	255	ARG	1	0.785	0.877	20.775	-12.152	-12.152	0.000	0.000	0.000	0.000
130	A	256	ASP	-1	-0.855	-0.921	21.336	12.414	12.414	0.000	0.000	0.000	0.000
131	A	257	ILE	0	0.018	0.016	15.230	0.138	0.138	0.000	0.000	0.000	0.000
132	A	258	LYS	1	0.905	0.957	18.206	-13.168	-13.168	0.000	0.000	0.000	0.000
133	A	259	PRO	0	0.062	0.041	16.684	0.326	0.326	0.000	0.000	0.000	0.000
134	A	260	GLU	-1	-0.925	-0.977	17.718	14.204	14.204	0.000	0.000	0.000	0.000
135	A	261	ASN	0	-0.115	-0.047	19.637	-0.632	-0.632	0.000	0.000	0.000	0.000
136	A	262	LEU	0	-0.034	-0.009	13.273	0.612	0.612	0.000	0.000	0.000	0.000
137	A	263	LEU	0	-0.026	-0.026	16.363	-0.662	-0.662	0.000	0.000	0.000	0.000
138	A	264	LEU	0	0.013	0.019	12.701	1.503	1.503	0.000	0.000	0.000	0.000
139	A	265	GLY	0	0.005	-0.007	14.402	-1.742	-1.742	0.000	0.000	0.000	0.000
140	A	266	SER	0	-0.002	-0.013	15.886	0.203	0.203	0.000	0.000	0.000	0.000
141	A	267	ALA	0	-0.042	-0.010	12.256	-0.520	-0.520	0.000	0.000	0.000	0.000
142	A	268	GLY	0	-0.007	-0.007	11.731	2.007	2.007	0.000	0.000	0.000	0.000
143	A	269	GLU	-1	-0.835	-0.920	9.960	25.387	25.387	0.000	0.000	0.000	0.000
144	A	270	LEU	0	0.003	0.005	9.819	-3.699	-3.699	0.000	0.000	0.000	0.000
145	A	271	LYS	1	0.756	0.866	11.669	-20.574	-20.574	0.000	0.000	0.000	0.000
146	A	272	ILE	0	0.021	0.016	13.682	-0.980	-0.980	0.000	0.000	0.000	0.000
147	A	273	ALA	0	0.012	0.002	16.522	-0.690	-0.690	0.000	0.000	0.000	0.000
148	A	274	ASP	-1	-0.866	-0.943	20.271	12.348	12.348	0.000	0.000	0.000	0.000
149	A	275	PHE	0	0.035	0.021	19.115	0.209	0.209	0.000	0.000	0.000	0.000
150	A	276	GLY	0	0.058	0.031	24.260	-0.414	-0.414	0.000	0.000	0.000	0.000
151	A	277	TRP	0	-0.046	-0.040	25.955	-0.704	-0.704	0.000	0.000	0.000	0.000
152	A	278	SER	0	0.002	0.034	23.735	0.158	0.158	0.000	0.000	0.000	0.000
153	A	279	VAL	0	-0.030	-0.008	25.582	-0.544	-0.544	0.000	0.000	0.000	0.000
154	A	280	HIS	0	0.005	-0.011	25.726	0.078	0.078	0.000	0.000	0.000	0.000
155	A	281	ALA	0	-0.020	-0.010	27.390	0.046	0.046	0.000	0.000	0.000	0.000
156	A	282	PRO	0	0.035	0.022	26.779	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	283	SER	0	0.036	0.017	28.277	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	284	SER	0	0.028	0.028	31.286	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	285	ARG	1	0.873	0.931	32.263	-8.716	-8.716	0.000	0.000	0.000	0.000
160	A	286	ARG	1	0.865	0.926	31.806	-9.698	-9.698	0.000	0.000	0.000	0.000
161	A	287	THR	0	0.065	0.042	30.769	0.223	0.223	0.000	0.000	0.000	0.000
162	A	288	THR	0	-0.089	-0.059	32.168	-0.355	-0.355	0.000	0.000	0.000	0.000
163	A	289	LEU	0	0.087	0.055	30.551	0.270	0.270	0.000	0.000	0.000	0.000
164	A	290	CYS	0	0.009	-0.018	30.057	-0.358	-0.358	0.000	0.000	0.000	0.000
165	A	291	GLY	0	-0.022	0.012	28.957	0.325	0.325	0.000	0.000	0.000	0.000
166	A	292	THR	0	0.037	0.019	24.803	-0.285	-0.285	0.000	0.000	0.000	0.000
167	A	293	LEU	0	-0.014	-0.008	27.325	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	294	ASP	-1	-0.831	-0.922	22.837	12.329	12.329	0.000	0.000	0.000	0.000
169	A	295	TYR	0	-0.048	-0.055	18.438	0.037	0.037	0.000	0.000	0.000	0.000
170	A	296	LEU	0	-0.055	-0.032	21.300	0.296	0.296	0.000	0.000	0.000	0.000
171	A	297	PRO	0	0.021	0.013	21.445	-0.162	-0.162	0.000	0.000	0.000	0.000
172	A	298	PRO	0	0.041	0.014	23.714	-0.419	-0.419	0.000	0.000	0.000	0.000
173	A	299	GLU	-1	-0.804	-0.908	23.985	11.633	11.633	0.000	0.000	0.000	0.000
174	A	300	MET	0	-0.030	-0.002	25.391	-0.148	-0.148	0.000	0.000	0.000	0.000
175	A	301	ILE	0	0.001	0.010	27.614	-0.399	-0.399	0.000	0.000	0.000	0.000
176	A	302	GLU	-1	-0.858	-0.907	30.171	9.136	9.136	0.000	0.000	0.000	0.000
177	A	303	GLY	0	-0.067	-0.023	32.019	-0.243	-0.243	0.000	0.000	0.000	0.000
178	A	304	ARG	1	0.840	0.901	28.621	-9.780	-9.780	0.000	0.000	0.000	0.000
179	A	305	MET	0	-0.054	-0.022	30.512	0.221	0.221	0.000	0.000	0.000	0.000
180	A	306	HIS	0	0.028	0.015	25.529	0.130	0.130	0.000	0.000	0.000	0.000
181	A	307	ASP	-1	-0.826	-0.932	24.045	11.961	11.961	0.000	0.000	0.000	0.000
182	A	308	GLU	-1	-0.915	-0.976	19.903	14.025	14.025	0.000	0.000	0.000	0.000
183	A	309	LYS	1	0.865	0.944	18.504	-13.559	-13.559	0.000	0.000	0.000	0.000
184	A	310	VAL	0	-0.029	-0.017	19.204	0.420	0.420	0.000	0.000	0.000	0.000
185	A	311	ASP	-1	-0.727	-0.887	16.614	15.626	15.626	0.000	0.000	0.000	0.000
186	A	312	LEU	0	-0.016	-0.010	13.355	1.186	1.186	0.000	0.000	0.000	0.000
187	A	313	TRP	0	0.012	0.025	15.314	0.457	0.457	0.000	0.000	0.000	0.000
188	A	314	SER	0	-0.023	-0.025	17.143	0.121	0.121	0.000	0.000	0.000	0.000
189	A	315	LEU	0	-0.002	0.010	9.929	0.337	0.337	0.000	0.000	0.000	0.000
190	A	316	GLY	0	0.027	0.013	12.305	1.351	1.351	0.000	0.000	0.000	0.000
191	A	317	VAL	0	-0.050	-0.029	14.170	0.251	0.251	0.000	0.000	0.000	0.000
192	A	318	LEU	0	0.014	0.000	12.752	-0.130	-0.130	0.000	0.000	0.000	0.000
193	A	319	CYS	0	-0.026	-0.002	9.726	0.878	0.878	0.000	0.000	0.000	0.000
194	A	320	TYR	0	-0.012	-0.023	11.591	0.346	0.346	0.000	0.000	0.000	0.000
195	A	321	GLU	-1	-0.800	-0.887	14.697	15.970	15.970	0.000	0.000	0.000	0.000
196	A	322	PHE	0	-0.018	-0.016	9.682	-0.257	-0.257	0.000	0.000	0.000	0.000
197	A	323	LEU	0	0.028	0.031	8.884	0.196	0.196	0.000	0.000	0.000	0.000
198	A	324	VAL	0	-0.066	-0.038	12.854	-0.873	-0.873	0.000	0.000	0.000	0.000
199	A	325	GLY	0	-0.027	-0.009	16.535	-0.776	-0.776	0.000	0.000	0.000	0.000
200	A	326	LYS	1	0.922	0.970	18.091	-13.053	-13.053	0.000	0.000	0.000	0.000
201	A	327	PRO	0	0.021	0.010	19.377	0.516	0.516	0.000	0.000	0.000	0.000
202	A	328	PRO	0	-0.004	0.002	18.154	-0.536	-0.536	0.000	0.000	0.000	0.000
203	A	329	PHE	0	-0.034	-0.035	20.868	-0.506	-0.506	0.000	0.000	0.000	0.000
204	A	330	GLU	-1	-0.899	-0.934	23.872	11.830	11.830	0.000	0.000	0.000	0.000
205	A	331	ALA	0	-0.034	-0.022	25.604	-0.239	-0.239	0.000	0.000	0.000	0.000
206	A	332	ASN	0	-0.003	0.004	29.380	0.053	0.053	0.000	0.000	0.000	0.000
207	A	333	THR	0	-0.002	0.003	32.216	-0.264	-0.264	0.000	0.000	0.000	0.000
208	A	334	TYR	0	0.052	0.014	31.988	0.138	0.138	0.000	0.000	0.000	0.000
209	A	335	GLN	0	0.049	-0.006	32.386	0.334	0.334	0.000	0.000	0.000	0.000
210	A	336	GLU	-1	-0.911	-0.949	31.781	9.402	9.402	0.000	0.000	0.000	0.000
211	A	337	THR	0	0.061	0.030	27.075	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	338	TYR	0	-0.007	-0.002	28.655	0.170	0.170	0.000	0.000	0.000	0.000
213	A	339	LYS	1	0.909	0.961	30.168	-8.580	-8.580	0.000	0.000	0.000	0.000
214	A	340	ARG	1	0.941	0.972	25.430	-11.143	-11.143	0.000	0.000	0.000	0.000
215	A	341	ILE	0	0.014	0.030	24.771	0.214	0.214	0.000	0.000	0.000	0.000
216	A	342	SER	0	-0.052	-0.041	26.459	0.086	0.086	0.000	0.000	0.000	0.000
217	A	343	ARG	1	0.816	0.914	28.938	-8.941	-8.941	0.000	0.000	0.000	0.000
218	A	344	VAL	0	-0.033	-0.008	22.893	0.104	0.104	0.000	0.000	0.000	0.000
219	A	345	GLU	-1	-0.897	-0.954	25.073	9.796	9.796	0.000	0.000	0.000	0.000
220	A	346	PHE	0	-0.003	-0.008	19.181	0.111	0.111	0.000	0.000	0.000	0.000
221	A	347	THR	0	-0.002	0.002	22.091	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	348	PHE	0	0.049	0.019	15.832	0.412	0.412	0.000	0.000	0.000	0.000
223	A	349	PRO	0	0.009	0.016	17.646	-0.576	-0.576	0.000	0.000	0.000	0.000
224	A	350	ASP	-1	-0.847	-0.936	17.694	12.895	12.895	0.000	0.000	0.000	0.000
225	A	351	PHE	0	-0.102	-0.044	14.103	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	352	VAL	0	-0.035	-0.007	12.866	1.177	1.177	0.000	0.000	0.000	0.000
227	A	353	THR	0	0.030	-0.007	9.238	-1.161	-1.161	0.000	0.000	0.000	0.000
228	A	354	GLU	-1	-0.856	-0.942	12.166	15.007	15.007	0.000	0.000	0.000	0.000
229	A	355	GLY	0	-0.025	-0.010	9.511	-0.119	-0.119	0.000	0.000	0.000	0.000
230	A	356	ALA	0	0.047	0.021	9.241	0.318	0.318	0.000	0.000	0.000	0.000
231	A	357	ARG	1	0.877	0.927	10.414	-14.913	-14.913	0.000	0.000	0.000	0.000
232	A	358	ASP	-1	-0.865	-0.923	12.740	16.464	16.464	0.000	0.000	0.000	0.000
233	A	359	LEU	0	0.028	0.015	7.805	-0.629	-0.629	0.000	0.000	0.000	0.000
234	A	360	ILE	0	0.008	-0.004	11.895	-0.622	-0.622	0.000	0.000	0.000	0.000
235	A	361	SER	0	-0.015	-0.020	13.931	-1.084	-1.084	0.000	0.000	0.000	0.000
236	A	362	ARG	1	0.843	0.932	14.125	-17.270	-17.270	0.000	0.000	0.000	0.000
237	A	363	LEU	0	-0.007	0.000	11.150	-0.648	-0.648	0.000	0.000	0.000	0.000
238	A	364	LEU	0	-0.040	-0.004	15.706	-0.615	-0.615	0.000	0.000	0.000	0.000
239	A	365	LYS	1	0.942	0.984	18.830	-13.461	-13.461	0.000	0.000	0.000	0.000
240	A	366	HIS	0	0.028	-0.001	21.565	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	367	ASN	0	-0.030	-0.018	24.859	-0.084	-0.084	0.000	0.000	0.000	0.000
242	A	368	PRO	0	0.056	0.018	22.438	0.340	0.340	0.000	0.000	0.000	0.000
243	A	369	SER	0	-0.026	-0.024	21.811	0.496	0.496	0.000	0.000	0.000	0.000
244	A	370	GLN	0	-0.017	-0.005	21.852	0.338	0.338	0.000	0.000	0.000	0.000
245	A	371	ARG	1	0.745	0.880	17.595	-12.905	-12.905	0.000	0.000	0.000	0.000
246	A	372	PRO	0	0.092	0.054	13.900	-0.379	-0.379	0.000	0.000	0.000	0.000
247	A	373	MET	0	0.020	0.028	15.516	0.140	0.140	0.000	0.000	0.000	0.000
248	A	374	LEU	0	0.019	-0.009	12.051	0.954	0.954	0.000	0.000	0.000	0.000
249	A	375	ARG	1	0.812	0.886	10.669	-19.942	-19.942	0.000	0.000	0.000	0.000
250	A	376	GLU	-1	-0.850	-0.943	10.885	17.592	17.592	0.000	0.000	0.000	0.000
251	A	377	VAL	0	-0.066	-0.020	7.727	0.419	0.419	0.000	0.000	0.000	0.000
252	A	378	LEU	0	-0.003	-0.009	5.558	1.698	1.698	0.000	0.000	0.000	0.000
253	A	379	GLU	-1	-0.883	-0.901	6.146	23.449	23.449	0.000	0.000	0.000	0.000
254	A	380	HIS	0	0.004	0.009	7.149	-1.520	-1.520	0.000	0.000	0.000	0.000
255	A	381	PRO	0	0.010	-0.005	6.478	2.158	2.158	0.000	0.000	0.000	0.000
256	A	382	TRP	0	-0.016	-0.038	6.057	1.824	1.824	0.000	0.000	0.000	0.000
257	A	383	ILE	0	0.013	0.015	2.398	-2.469	-0.929	0.661	-0.790	-1.410	-0.001
258	A	384	THR	0	-0.044	-0.012	1.735	-3.303	-12.469	17.381	-4.354	-3.860	-0.045
259	A	385	ALA	0	-0.053	-0.022	3.376	0.102	4.530	0.000	-2.100	-2.328	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:387:SER)