FMO DATABASE

FMODB ID: XR178

Calculation Name: 2X9Z-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X9Z

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3333905.299019
FMO2-HF: Nuclear repulsion	3235858.176595
FMO2-HF: Total energy	-98047.122425
FMO2-MP2: Total energy	-98339.373886

3D Structure Molmil

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:187:ALA)

Summations of interaction energy for fragment #1(A:187:ALA)

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.
-138.241	-135.639	0.626	-1.275	-1.953	-0.004

Interaction energy analysis for fragmet #1(A:187:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.915

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].
3	A	189	PRO	0	0.085	0.065	3.799	-2.346	-0.442	-0.022	-0.849	-1.034	-0.001
4	A	190	LYS	1	0.810	0.913	5.825	35.576	35.576	0.000	0.000	0.000	0.000
5	A	191	ILE	0	0.014	0.000	8.680	0.608	0.608	0.000	0.000	0.000	0.000
6	A	192	ASP	-1	-0.778	-0.886	12.427	-16.604	-16.604	0.000	0.000	0.000	0.000
7	A	193	LYS	1	0.871	0.952	15.737	13.428	13.428	0.000	0.000	0.000	0.000
8	A	194	ASP	-1	-0.755	-0.849	19.313	-12.720	-12.720	0.000	0.000	0.000	0.000
9	A	195	PHE	0	-0.003	-0.012	22.306	0.059	0.059	0.000	0.000	0.000	0.000
10	A	196	LYS	1	0.955	0.974	23.992	10.337	10.337	0.000	0.000	0.000	0.000
11	A	197	GLY	0	-0.111	-0.064	23.603	0.419	0.419	0.000	0.000	0.000	0.000
12	A	198	LYS	1	0.907	0.951	22.562	11.139	11.139	0.000	0.000	0.000	0.000
13	A	199	ALA	0	-0.005	0.024	17.980	-0.240	-0.240	0.000	0.000	0.000	0.000
14	A	200	ASN	0	-0.032	-0.038	15.228	-1.131	-1.131	0.000	0.000	0.000	0.000
15	A	201	PRO	0	-0.022	-0.025	11.114	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	202	ASP	-1	-0.920	-0.949	10.039	-26.066	-26.066	0.000	0.000	0.000	0.000
17	A	203	THR	0	-0.127	-0.067	12.376	0.430	0.430	0.000	0.000	0.000	0.000
18	A	204	PRO	0	0.023	0.024	14.843	0.900	0.900	0.000	0.000	0.000	0.000
19	A	205	ARG	1	0.800	0.881	17.780	12.500	12.500	0.000	0.000	0.000	0.000
20	A	206	VAL	0	-0.004	-0.012	21.533	0.060	0.060	0.000	0.000	0.000	0.000
21	A	207	ASP	-1	-0.865	-0.933	23.339	-11.062	-11.062	0.000	0.000	0.000	0.000
22	A	208	LYS	1	0.804	0.903	19.529	15.440	15.440	0.000	0.000	0.000	0.000
23	A	209	ASP	-1	-0.974	-0.985	25.167	-11.039	-11.039	0.000	0.000	0.000	0.000
24	A	210	THR	0	-0.029	-0.001	26.900	0.439	0.439	0.000	0.000	0.000	0.000
25	A	211	PRO	0	-0.033	-0.015	29.665	-0.155	-0.155	0.000	0.000	0.000	0.000
26	A	212	VAL	0	-0.018	-0.011	29.738	0.241	0.241	0.000	0.000	0.000	0.000
27	A	213	ASN	0	0.014	-0.006	32.409	0.037	0.037	0.000	0.000	0.000	0.000
28	A	214	HIS	1	0.793	0.890	32.259	9.011	9.011	0.000	0.000	0.000	0.000
29	A	215	GLN	0	0.028	0.019	37.303	0.268	0.268	0.000	0.000	0.000	0.000
30	A	216	VAL	0	0.032	0.016	39.437	-0.173	-0.173	0.000	0.000	0.000	0.000
31	A	217	GLY	0	-0.021	-0.013	39.975	0.191	0.191	0.000	0.000	0.000	0.000
32	A	218	ASP	-1	-0.841	-0.903	36.417	-8.242	-8.242	0.000	0.000	0.000	0.000
33	A	219	VAL	0	-0.015	-0.013	33.579	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	220	VAL	0	-0.038	-0.015	29.700	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	221	GLU	-1	-0.943	-0.987	28.472	-10.203	-10.203	0.000	0.000	0.000	0.000
36	A	222	TYR	0	0.021	0.002	24.503	-0.211	-0.211	0.000	0.000	0.000	0.000
37	A	223	GLU	-1	-0.842	-0.939	20.616	-13.635	-13.635	0.000	0.000	0.000	0.000
38	A	224	ILE	0	0.001	0.011	16.705	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	225	VAL	0	0.002	0.001	13.864	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	226	THR	0	0.020	0.000	10.684	-0.713	-0.713	0.000	0.000	0.000	0.000
41	A	227	LYS	1	0.870	0.950	8.111	22.984	22.984	0.000	0.000	0.000	0.000
42	A	228	ILE	0	0.030	0.001	7.425	-3.965	-3.965	0.000	0.000	0.000	0.000
43	A	229	PRO	0	-0.043	-0.024	2.548	0.347	0.975	0.650	-0.418	-0.860	-0.003
44	A	230	ALA	0	0.037	0.026	4.642	3.023	3.056	-0.001	-0.008	-0.024	0.000
45	A	231	LEU	0	-0.059	-0.035	5.045	-6.554	-6.517	-0.001	0.000	-0.035	0.000
46	A	232	ALA	0	-0.024	0.017	6.670	-2.433	-2.433	0.000	0.000	0.000	0.000
47	A	233	ASN	0	0.029	-0.002	7.479	4.661	4.661	0.000	0.000	0.000	0.000
48	A	234	TYR	0	-0.039	-0.021	6.626	-2.496	-2.496	0.000	0.000	0.000	0.000
49	A	235	ALA	0	0.065	0.038	11.212	1.534	1.534	0.000	0.000	0.000	0.000
50	A	236	THR	0	-0.056	-0.025	13.691	1.955	1.955	0.000	0.000	0.000	0.000
51	A	237	ALA	0	0.030	0.011	13.314	-2.146	-2.146	0.000	0.000	0.000	0.000
52	A	238	ASN	0	-0.015	-0.007	14.847	1.786	1.786	0.000	0.000	0.000	0.000
53	A	239	TRP	0	-0.001	-0.011	13.958	-0.974	-0.974	0.000	0.000	0.000	0.000
54	A	240	SER	0	-0.029	-0.007	18.831	0.944	0.944	0.000	0.000	0.000	0.000
55	A	241	ASP	-1	-0.737	-0.883	21.458	-13.651	-13.651	0.000	0.000	0.000	0.000
56	A	242	ARG	1	0.752	0.869	23.816	12.461	12.461	0.000	0.000	0.000	0.000
57	A	243	MET	0	-0.030	-0.001	26.714	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	244	THR	0	0.002	-0.025	29.393	0.031	0.031	0.000	0.000	0.000	0.000
59	A	245	GLU	-1	-0.839	-0.919	32.311	-8.163	-8.163	0.000	0.000	0.000	0.000
60	A	246	GLY	0	0.034	0.028	35.592	0.221	0.221	0.000	0.000	0.000	0.000
61	A	247	LEU	0	-0.090	-0.040	30.214	0.063	0.063	0.000	0.000	0.000	0.000
62	A	248	ALA	0	0.003	-0.003	33.648	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	249	PHE	0	0.055	0.006	28.309	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	250	ASN	0	-0.028	-0.005	31.916	0.450	0.450	0.000	0.000	0.000	0.000
65	A	251	LYS	1	0.956	0.982	32.080	8.838	8.838	0.000	0.000	0.000	0.000
66	A	252	GLY	0	-0.009	-0.004	32.012	0.288	0.288	0.000	0.000	0.000	0.000
67	A	253	THR	0	-0.107	-0.070	30.420	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	254	VAL	0	0.032	0.020	24.764	-0.204	-0.204	0.000	0.000	0.000	0.000
69	A	255	LYS	1	0.869	0.945	25.593	10.719	10.719	0.000	0.000	0.000	0.000
70	A	256	VAL	0	0.044	0.023	19.680	-0.421	-0.421	0.000	0.000	0.000	0.000
71	A	257	THR	0	-0.047	-0.010	20.318	0.335	0.335	0.000	0.000	0.000	0.000
72	A	258	VAL	0	0.045	0.004	14.968	-0.970	-0.970	0.000	0.000	0.000	0.000
73	A	259	ASP	-1	-0.820	-0.902	14.701	-19.233	-19.233	0.000	0.000	0.000	0.000
74	A	260	ASP	-1	-0.945	-0.971	17.314	-13.976	-13.976	0.000	0.000	0.000	0.000
75	A	261	VAL	0	-0.039	-0.015	20.322	0.873	0.873	0.000	0.000	0.000	0.000
76	A	262	ALA	0	-0.047	-0.029	21.398	-0.531	-0.531	0.000	0.000	0.000	0.000
77	A	263	LEU	0	-0.043	-0.016	18.941	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	264	GLU	-1	-0.901	-0.954	22.917	-10.736	-10.736	0.000	0.000	0.000	0.000
79	A	265	ALA	0	0.011	-0.007	25.011	-0.326	-0.326	0.000	0.000	0.000	0.000
80	A	266	GLY	0	-0.001	0.004	26.535	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	267	ASP	-1	-0.779	-0.860	21.158	-13.941	-13.941	0.000	0.000	0.000	0.000
82	A	268	TYR	0	-0.034	-0.031	21.055	-0.913	-0.913	0.000	0.000	0.000	0.000
83	A	269	ALA	0	-0.020	-0.002	22.809	0.656	0.656	0.000	0.000	0.000	0.000
84	A	270	LEU	0	-0.001	0.001	24.227	-0.541	-0.541	0.000	0.000	0.000	0.000
85	A	271	THR	0	-0.025	-0.012	26.354	0.590	0.590	0.000	0.000	0.000	0.000
86	A	272	GLU	-1	-0.834	-0.913	28.101	-10.630	-10.630	0.000	0.000	0.000	0.000
87	A	273	VAL	0	0.004	-0.007	30.129	0.431	0.431	0.000	0.000	0.000	0.000
88	A	274	ALA	0	-0.074	-0.053	32.502	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	275	THR	0	0.068	0.027	31.603	0.015	0.015	0.000	0.000	0.000	0.000
90	A	276	GLY	0	0.052	0.030	28.192	-0.274	-0.274	0.000	0.000	0.000	0.000
91	A	277	PHE	0	-0.045	-0.013	22.501	0.309	0.309	0.000	0.000	0.000	0.000
92	A	278	ASP	-1	-0.775	-0.869	23.556	-13.511	-13.511	0.000	0.000	0.000	0.000
93	A	279	LEU	0	-0.015	-0.002	19.926	0.515	0.515	0.000	0.000	0.000	0.000
94	A	280	LYS	1	0.970	0.989	19.480	13.281	13.281	0.000	0.000	0.000	0.000
95	A	281	LEU	0	-0.008	-0.002	15.111	0.701	0.701	0.000	0.000	0.000	0.000
96	A	282	THR	0	-0.062	-0.043	19.089	-0.290	-0.290	0.000	0.000	0.000	0.000
97	A	283	ASP	-1	-0.837	-0.931	19.382	-15.886	-15.886	0.000	0.000	0.000	0.000
98	A	284	ALA	0	-0.045	-0.019	19.357	-0.552	-0.552	0.000	0.000	0.000	0.000
99	A	285	GLY	0	0.054	0.017	19.068	-0.199	-0.199	0.000	0.000	0.000	0.000
100	A	286	LEU	0	-0.046	-0.027	14.268	-1.075	-1.075	0.000	0.000	0.000	0.000
101	A	287	ALA	0	-0.015	0.001	14.673	-1.375	-1.375	0.000	0.000	0.000	0.000
102	A	288	LYS	1	0.833	0.907	16.036	13.869	13.869	0.000	0.000	0.000	0.000
103	A	289	VAL	0	-0.041	-0.029	11.537	-0.371	-0.371	0.000	0.000	0.000	0.000
104	A	290	ASN	0	-0.028	-0.012	10.508	-4.500	-4.500	0.000	0.000	0.000	0.000
105	A	291	ASP	-1	-0.969	-0.991	10.355	-21.457	-21.457	0.000	0.000	0.000	0.000
106	A	292	GLN	0	-0.003	0.022	10.164	2.358	2.358	0.000	0.000	0.000	0.000
107	A	293	ASN	0	-0.013	-0.028	9.535	-2.887	-2.887	0.000	0.000	0.000	0.000
108	A	294	ALA	0	0.002	-0.005	9.396	-0.513	-0.513	0.000	0.000	0.000	0.000
109	A	295	GLU	-1	-0.915	-0.963	6.800	-32.909	-32.909	0.000	0.000	0.000	0.000
110	A	296	LYS	1	0.870	0.945	8.554	22.783	22.783	0.000	0.000	0.000	0.000
111	A	297	THR	0	0.004	-0.002	10.579	-1.898	-1.898	0.000	0.000	0.000	0.000
112	A	298	VAL	0	-0.007	0.012	13.030	1.307	1.307	0.000	0.000	0.000	0.000
113	A	299	LYS	1	0.939	0.977	15.221	13.398	13.398	0.000	0.000	0.000	0.000
114	A	300	ILE	0	0.023	0.013	18.176	0.602	0.602	0.000	0.000	0.000	0.000
115	A	301	THR	0	-0.015	-0.015	20.831	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	302	TYR	0	-0.078	-0.049	23.530	0.251	0.251	0.000	0.000	0.000	0.000
117	A	303	SER	0	0.003	0.013	27.247	0.100	0.100	0.000	0.000	0.000	0.000
118	A	304	ALA	0	0.026	0.014	30.095	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	305	THR	0	-0.024	-0.014	32.138	0.069	0.069	0.000	0.000	0.000	0.000
120	A	306	LEU	0	-0.024	0.011	35.342	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	307	ASN	0	-0.009	-0.026	36.835	0.365	0.365	0.000	0.000	0.000	0.000
122	A	308	ASP	-1	-0.914	-0.975	39.817	-7.291	-7.291	0.000	0.000	0.000	0.000
123	A	309	LYS	1	0.926	0.974	39.573	8.170	8.170	0.000	0.000	0.000	0.000
124	A	310	ALA	0	-0.009	0.009	38.365	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	311	ILE	0	-0.022	-0.003	39.598	0.249	0.249	0.000	0.000	0.000	0.000
126	A	312	VAL	0	-0.016	-0.009	40.139	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	313	GLU	-1	-0.971	-1.003	39.521	-7.340	-7.340	0.000	0.000	0.000	0.000
128	A	314	VAL	0	-0.061	-0.018	36.586	-0.190	-0.190	0.000	0.000	0.000	0.000
129	A	315	PRO	0	-0.046	-0.023	32.326	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	316	GLU	-1	-0.797	-0.874	32.659	-9.072	-9.072	0.000	0.000	0.000	0.000
131	A	317	SER	0	-0.019	-0.023	27.098	-0.366	-0.366	0.000	0.000	0.000	0.000
132	A	318	ASN	0	-0.073	-0.053	25.322	0.029	0.029	0.000	0.000	0.000	0.000
133	A	319	ASP	-1	-0.815	-0.889	23.078	-13.025	-13.025	0.000	0.000	0.000	0.000
134	A	320	VAL	0	0.012	-0.004	17.961	0.075	0.075	0.000	0.000	0.000	0.000
135	A	321	THR	0	0.002	0.000	17.368	-0.295	-0.295	0.000	0.000	0.000	0.000
136	A	322	PHE	0	-0.054	-0.032	10.340	-0.343	-0.343	0.000	0.000	0.000	0.000
137	A	323	ASN	0	0.021	0.012	13.935	-0.961	-0.961	0.000	0.000	0.000	0.000
138	A	324	TYR	0	0.023	-0.002	7.273	-2.769	-2.769	0.000	0.000	0.000	0.000
139	A	325	GLY	0	0.044	0.013	10.108	-0.466	-0.466	0.000	0.000	0.000	0.000
140	A	326	ASN	0	0.005	-0.005	7.887	-0.452	-0.452	0.000	0.000	0.000	0.000
141	A	327	ASN	0	-0.013	0.018	11.356	1.699	1.699	0.000	0.000	0.000	0.000
142	A	328	PRO	0	-0.004	-0.016	14.839	-0.639	-0.639	0.000	0.000	0.000	0.000
143	A	329	ASP	-1	-0.790	-0.869	15.292	-19.716	-19.716	0.000	0.000	0.000	0.000
144	A	330	HIS	1	0.800	0.877	17.407	15.343	15.343	0.000	0.000	0.000	0.000
145	A	331	GLY	0	0.001	0.010	18.876	0.779	0.779	0.000	0.000	0.000	0.000
146	A	332	ASN	0	-0.089	-0.051	19.932	-0.091	-0.091	0.000	0.000	0.000	0.000
147	A	333	THR	0	0.005	-0.008	21.286	-0.559	-0.559	0.000	0.000	0.000	0.000
148	A	334	PRO	0	-0.023	-0.021	22.267	0.594	0.594	0.000	0.000	0.000	0.000
149	A	335	LYS	1	0.846	0.938	25.450	12.483	12.483	0.000	0.000	0.000	0.000
150	A	336	PRO	0	-0.023	-0.011	28.437	0.205	0.205	0.000	0.000	0.000	0.000
151	A	337	ASN	0	-0.002	-0.022	30.944	0.365	0.365	0.000	0.000	0.000	0.000
152	A	338	LYS	1	0.856	0.944	34.464	8.012	8.012	0.000	0.000	0.000	0.000
153	A	339	PRO	0	-0.010	0.011	37.525	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	340	ASN	0	0.056	0.028	39.256	0.191	0.191	0.000	0.000	0.000	0.000
155	A	341	GLU	-1	-0.923	-0.992	42.617	-6.672	-6.672	0.000	0.000	0.000	0.000
156	A	342	ASN	0	-0.055	-0.029	45.261	0.246	0.246	0.000	0.000	0.000	0.000
157	A	343	GLY	0	0.013	0.022	42.151	0.027	0.027	0.000	0.000	0.000	0.000
158	A	344	ASP	-1	-0.879	-0.926	40.664	-7.703	-7.703	0.000	0.000	0.000	0.000
159	A	345	LEU	0	-0.018	-0.016	33.736	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	346	THR	0	-0.028	-0.029	36.425	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	347	LEU	0	-0.023	0.008	28.873	-0.110	-0.110	0.000	0.000	0.000	0.000
162	A	348	THR	0	0.008	-0.011	32.878	0.255	0.255	0.000	0.000	0.000	0.000
163	A	349	LYS	1	0.823	0.930	24.945	12.061	12.061	0.000	0.000	0.000	0.000
164	A	350	THR	0	-0.021	-0.011	29.359	0.246	0.246	0.000	0.000	0.000	0.000
165	A	351	TRP	0	0.041	0.022	23.547	-0.575	-0.575	0.000	0.000	0.000	0.000
166	A	352	VAL	0	-0.009	0.006	25.289	0.492	0.492	0.000	0.000	0.000	0.000
167	A	353	ASP	-1	-0.772	-0.885	24.289	-12.527	-12.527	0.000	0.000	0.000	0.000
168	A	354	ALA	0	0.037	0.006	21.137	0.073	0.073	0.000	0.000	0.000	0.000
169	A	355	THR	0	-0.123	-0.078	22.796	0.040	0.040	0.000	0.000	0.000	0.000
170	A	356	GLY	0	0.016	0.001	26.018	0.306	0.306	0.000	0.000	0.000	0.000
171	A	357	ALA	0	-0.039	-0.007	27.557	0.464	0.464	0.000	0.000	0.000	0.000
172	A	358	PRO	0	-0.007	-0.014	28.871	-0.343	-0.343	0.000	0.000	0.000	0.000
173	A	359	ILE	0	-0.034	0.003	25.385	0.064	0.064	0.000	0.000	0.000	0.000
174	A	360	PRO	0	-0.006	-0.016	29.974	0.063	0.063	0.000	0.000	0.000	0.000
175	A	361	ALA	0	0.018	0.002	28.392	-0.374	-0.374	0.000	0.000	0.000	0.000
176	A	362	GLY	0	-0.002	0.007	24.663	0.085	0.085	0.000	0.000	0.000	0.000
177	A	363	ALA	0	-0.056	-0.039	23.608	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.924	-0.962	25.591	-10.656	-10.656	0.000	0.000	0.000	0.000
179	A	365	ALA	0	-0.014	0.004	24.801	-0.574	-0.574	0.000	0.000	0.000	0.000
180	A	366	THR	0	-0.013	-0.005	24.392	0.542	0.542	0.000	0.000	0.000	0.000
181	A	367	PHE	0	0.007	0.002	24.353	-0.572	-0.572	0.000	0.000	0.000	0.000
182	A	368	ASP	-1	-0.779	-0.862	23.964	-12.362	-12.362	0.000	0.000	0.000	0.000
183	A	369	LEU	0	0.009	0.010	26.725	-0.190	-0.190	0.000	0.000	0.000	0.000
184	A	370	VAL	0	-0.017	-0.014	25.229	0.170	0.170	0.000	0.000	0.000	0.000
185	A	371	ASN	0	0.046	0.024	28.696	0.033	0.033	0.000	0.000	0.000	0.000
186	A	372	ALA	0	0.008	-0.010	28.656	-0.319	-0.319	0.000	0.000	0.000	0.000
187	A	373	GLN	0	0.053	0.033	29.157	-0.187	-0.187	0.000	0.000	0.000	0.000
188	A	374	ALA	0	-0.013	-0.020	30.589	-0.130	-0.130	0.000	0.000	0.000	0.000
189	A	375	GLY	0	0.016	0.005	27.129	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	376	LYS	1	0.924	0.968	26.540	9.376	9.376	0.000	0.000	0.000	0.000
191	A	377	VAL	0	0.006	-0.007	25.909	0.134	0.134	0.000	0.000	0.000	0.000
192	A	378	VAL	0	-0.037	-0.016	28.835	0.287	0.287	0.000	0.000	0.000	0.000
193	A	379	GLN	0	-0.049	-0.026	31.086	0.450	0.450	0.000	0.000	0.000	0.000
194	A	380	THR	0	-0.013	0.002	27.612	-0.295	-0.295	0.000	0.000	0.000	0.000
195	A	381	VAL	0	-0.012	0.003	29.530	0.350	0.350	0.000	0.000	0.000	0.000
196	A	382	THR	0	0.015	-0.006	28.980	-0.594	-0.594	0.000	0.000	0.000	0.000
197	A	383	LEU	0	-0.049	-0.007	29.243	0.371	0.371	0.000	0.000	0.000	0.000
198	A	384	THR	0	0.007	-0.047	29.670	-0.277	-0.277	0.000	0.000	0.000	0.000
199	A	385	THR	0	-0.002	-0.013	28.924	0.126	0.126	0.000	0.000	0.000	0.000
200	A	386	ASP	-1	-0.811	-0.843	31.522	-8.828	-8.828	0.000	0.000	0.000	0.000
201	A	387	LYS	1	0.813	0.901	33.915	9.044	9.044	0.000	0.000	0.000	0.000
202	A	388	ASN	0	-0.023	-0.032	32.469	-0.104	-0.104	0.000	0.000	0.000	0.000
203	A	389	THR	0	0.002	-0.002	33.713	-0.136	-0.136	0.000	0.000	0.000	0.000
204	A	390	VAL	0	0.005	0.006	32.059	0.091	0.091	0.000	0.000	0.000	0.000
205	A	391	THR	0	0.023	0.024	35.218	-0.175	-0.175	0.000	0.000	0.000	0.000
206	A	392	VAL	0	-0.028	0.008	33.989	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	393	ASN	0	-0.023	-0.036	37.280	0.050	0.050	0.000	0.000	0.000	0.000
208	A	394	GLY	0	-0.025	-0.008	39.864	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	395	LEU	0	-0.050	-0.018	36.161	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	396	ASP	-1	-0.813	-0.899	39.121	-7.580	-7.580	0.000	0.000	0.000	0.000
211	A	397	LYS	1	0.909	0.952	39.745	6.673	6.673	0.000	0.000	0.000	0.000
212	A	398	ASN	0	-0.065	-0.047	41.358	0.008	0.008	0.000	0.000	0.000	0.000
213	A	399	THR	0	-0.027	-0.008	35.303	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	400	GLU	-1	-0.845	-0.923	33.338	-9.427	-9.427	0.000	0.000	0.000	0.000
215	A	401	TYR	0	-0.004	-0.010	31.720	-0.135	-0.135	0.000	0.000	0.000	0.000
216	A	402	LYS	1	0.977	0.994	24.064	12.859	12.859	0.000	0.000	0.000	0.000
217	A	403	PHE	0	0.008	0.008	27.901	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	404	VAL	0	0.020	0.004	21.516	-0.215	-0.215	0.000	0.000	0.000	0.000
219	A	405	GLU	-1	-0.814	-0.900	21.451	-14.001	-14.001	0.000	0.000	0.000	0.000
220	A	406	ARG	1	0.797	0.877	20.189	12.236	12.236	0.000	0.000	0.000	0.000
221	A	407	SER	0	0.009	-0.011	15.521	-0.444	-0.444	0.000	0.000	0.000	0.000
222	A	408	ILE	0	0.025	0.030	17.732	0.118	0.118	0.000	0.000	0.000	0.000
223	A	409	LYS	1	0.914	0.940	13.442	20.768	20.768	0.000	0.000	0.000	0.000
224	A	410	GLY	0	0.064	0.028	15.379	0.785	0.785	0.000	0.000	0.000	0.000
225	A	411	TYR	0	-0.044	-0.019	16.647	0.752	0.752	0.000	0.000	0.000	0.000
226	A	412	SER	0	-0.022	-0.022	16.479	-0.762	-0.762	0.000	0.000	0.000	0.000
227	A	413	ALA	0	-0.016	-0.003	18.715	0.880	0.880	0.000	0.000	0.000	0.000
228	A	414	ASP	-1	-0.803	-0.890	21.571	-12.830	-12.830	0.000	0.000	0.000	0.000
229	A	415	TYR	0	0.002	0.000	21.720	0.865	0.865	0.000	0.000	0.000	0.000
230	A	416	GLN	0	-0.049	-0.024	26.535	0.361	0.361	0.000	0.000	0.000	0.000
231	A	417	GLU	-1	-0.822	-0.909	29.764	-10.823	-10.823	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.024	0.003	32.073	0.179	0.179	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.041	-0.027	34.657	0.169	0.169	0.000	0.000	0.000	0.000
234	A	420	THR	0	-0.009	-0.006	38.001	0.343	0.343	0.000	0.000	0.000	0.000
235	A	421	ALA	0	0.013	0.028	38.464	-0.215	-0.215	0.000	0.000	0.000	0.000
236	A	422	GLY	0	0.023	-0.007	38.551	0.168	0.168	0.000	0.000	0.000	0.000
237	A	423	GLU	-1	-0.949	-0.961	36.769	-8.319	-8.319	0.000	0.000	0.000	0.000
238	A	424	ILE	0	0.004	0.004	30.122	-0.169	-0.169	0.000	0.000	0.000	0.000
239	A	425	ALA	0	0.004	0.008	31.619	0.068	0.068	0.000	0.000	0.000	0.000
240	A	426	VAL	0	-0.005	-0.001	25.249	-0.292	-0.292	0.000	0.000	0.000	0.000
241	A	427	LYS	1	0.915	0.972	26.510	11.688	11.688	0.000	0.000	0.000	0.000
242	A	428	ASN	0	-0.085	-0.076	23.076	-0.604	-0.604	0.000	0.000	0.000	0.000
243	A	429	TRP	0	0.006	-0.005	21.219	0.707	0.707	0.000	0.000	0.000	0.000
244	A	430	LYS	1	0.908	0.970	20.375	13.275	13.275	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.754	-0.875	17.025	-16.115	-16.115	0.000	0.000	0.000	0.000
246	A	432	GLU	-1	-0.973	-0.998	15.383	-18.687	-18.687	0.000	0.000	0.000	0.000
247	A	433	ASN	0	-0.033	-0.028	12.063	-2.732	-2.732	0.000	0.000	0.000	0.000
248	A	434	PRO	0	-0.100	-0.052	8.122	0.327	0.327	0.000	0.000	0.000	0.000
249	A	435	LYS	1	0.968	0.995	10.431	25.713	25.713	0.000	0.000	0.000	0.000
250	A	436	PRO	0	0.038	0.018	11.379	-2.356	-2.356	0.000	0.000	0.000	0.000
251	A	437	LEU	0	-0.118	-0.060	9.067	-0.848	-0.848	0.000	0.000	0.000	0.000
252	A	438	ASP	-1	-0.868	-0.939	13.108	-15.692	-15.692	0.000	0.000	0.000	0.000
253	A	439	PRO	0	-0.061	-0.011	16.028	-0.354	-0.354	0.000	0.000	0.000	0.000
254	A	440	THR	0	0.062	0.028	16.858	0.956	0.956	0.000	0.000	0.000	0.000
255	A	441	GLU	-1	-0.885	-0.954	19.648	-13.706	-13.706	0.000	0.000	0.000	0.000
256	A	442	PRO	0	-0.043	-0.001	22.621	0.307	0.307	0.000	0.000	0.000	0.000
257	A	443	LYS	1	0.968	0.984	25.249	11.710	11.710	0.000	0.000	0.000	0.000
258	A	444	VAL	0	-0.034	-0.004	28.944	0.064	0.064	0.000	0.000	0.000	0.000
259	A	445	VAL	0	0.016	0.012	32.239	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	446	THR	0	0.008	0.004	35.749	0.093	0.093	0.000	0.000	0.000	0.000
261	A	447	TYR	0	0.006	-0.010	37.236	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	448	GLY	-1	-0.917	-0.943	42.436	-6.745	-6.745	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:187:ALA)