FMO DATABASE

FMODB ID: LL5M9

Calculation Name: 3E1S-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RT63

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	525
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9690308.023758
FMO2-HF: Nuclear repulsion	9496693.256706
FMO2-HF: Total energy	-193614.767052
FMO2-MP2: Total energy	-194187.27858

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:192:ACE )

Summations of interaction energy for fragment #1(A:192:ACE )

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.
0.324	2.256	0.718	-1.133	-1.518	-0.002

Interaction energy analysis for fragmet #1(A:192:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.003

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	194	THR	0	-0.030	0.015	3.860	0.629	1.729	-0.001	-0.540	-0.560	0.000
4	A	195	LEU	0	-0.007	-0.005	3.784	0.050	0.282	0.004	-0.049	-0.187	0.000
5	A	196	THR	0	-0.055	-0.061	6.074	0.058	0.058	0.000	0.000	0.000	0.000
6	A	197	GLU	-1	-0.884	-0.962	8.626	-0.235	-0.235	0.000	0.000	0.000	0.000
7	A	198	VAL	0	-0.032	0.005	8.749	0.069	0.069	0.000	0.000	0.000	0.000
8	A	199	GLU	-1	-0.901	-0.956	11.416	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	200	GLY	0	-0.008	0.001	13.806	0.043	0.043	0.000	0.000	0.000	0.000
10	A	201	ILE	0	-0.069	-0.026	7.710	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	202	GLY	0	0.090	0.033	9.488	0.020	0.020	0.000	0.000	0.000	0.000
12	A	203	PHE	0	-0.033	-0.011	8.006	-0.222	-0.222	0.000	0.000	0.000	0.000
13	A	204	LEU	0	-0.004	-0.010	9.020	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	205	THR	0	-0.011	-0.012	9.256	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	206	ALA	0	0.019	0.011	4.556	0.051	0.115	0.000	-0.027	-0.037	0.000
16	A	207	ASP	-1	-0.846	-0.908	5.304	-1.371	-1.371	0.000	0.000	0.000	0.000
17	A	208	LYS	1	0.900	0.946	7.921	0.508	0.508	0.000	0.000	0.000	0.000
18	A	209	LEU	0	-0.017	0.008	4.491	0.120	0.174	0.000	-0.007	-0.047	0.000
19	A	210	TRP	0	-0.041	0.019	2.592	-0.327	0.072	0.715	-0.488	-0.626	-0.002
20	A	211	NME	0	0.005	-0.021	5.894	0.261	0.261	0.000	0.000	0.000	0.000
21	A	217	ACE	0	0.031	-0.007	9.489	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	218	ASP	-1	-0.964	-0.990	10.332	-0.286	-0.286	0.000	0.000	0.000	0.000
23	A	219	ASP	-1	-0.822	-0.908	7.242	-0.388	-0.388	0.000	0.000	0.000	0.000
24	A	220	PRO	0	0.070	0.017	9.796	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	221	ARG	1	0.935	0.982	4.223	0.023	0.106	0.000	-0.022	-0.061	0.000
26	A	222	ARG	1	0.842	0.915	7.429	0.413	0.413	0.000	0.000	0.000	0.000
27	A	223	LEU	0	0.004	0.002	8.167	0.045	0.045	0.000	0.000	0.000	0.000
28	A	224	THR	0	0.012	0.009	10.597	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	225	ALA	0	-0.024	-0.021	7.973	0.060	0.060	0.000	0.000	0.000	0.000
30	A	226	ALA	0	0.042	0.024	10.016	0.058	0.058	0.000	0.000	0.000	0.000
31	A	227	ALA	0	0.013	0.011	12.258	0.092	0.092	0.000	0.000	0.000	0.000
32	A	228	VAL	0	-0.026	-0.008	12.062	0.048	0.048	0.000	0.000	0.000	0.000
33	A	229	TYR	0	-0.012	-0.011	12.077	0.052	0.052	0.000	0.000	0.000	0.000
34	A	230	ALA	0	0.006	0.004	14.017	0.056	0.056	0.000	0.000	0.000	0.000
35	A	231	LEU	0	-0.024	-0.013	17.212	0.041	0.041	0.000	0.000	0.000	0.000
36	A	232	GLN	0	-0.017	-0.015	12.777	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	233	LEU	0	-0.014	-0.010	16.979	0.030	0.030	0.000	0.000	0.000	0.000
38	A	234	ALA	0	-0.003	0.008	19.416	0.029	0.029	0.000	0.000	0.000	0.000
39	A	235	GLY	0	0.005	0.008	21.527	0.019	0.019	0.000	0.000	0.000	0.000
40	A	236	THR	0	-0.044	-0.015	19.774	0.016	0.016	0.000	0.000	0.000	0.000
41	A	237	GLN	0	-0.051	-0.035	22.390	0.002	0.002	0.000	0.000	0.000	0.000
42	A	238	ALA	0	-0.014	-0.004	24.683	0.013	0.013	0.000	0.000	0.000	0.000
43	A	239	GLY	0	0.016	0.023	25.716	0.011	0.011	0.000	0.000	0.000	0.000
44	A	240	HIS	0	-0.055	-0.019	25.126	0.013	0.013	0.000	0.000	0.000	0.000
45	A	241	SER	0	0.020	-0.006	24.818	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	242	PHE	0	-0.031	-0.013	24.319	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	243	LEU	0	0.000	-0.002	21.709	0.001	0.001	0.000	0.000	0.000	0.000
48	A	244	PRO	0	0.045	0.030	25.202	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	245	ARG	1	0.903	0.949	23.025	0.108	0.108	0.000	0.000	0.000	0.000
50	A	246	SER	0	-0.004	-0.009	23.966	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	247	ARG	1	0.893	0.937	25.106	0.122	0.122	0.000	0.000	0.000	0.000
52	A	248	ALA	0	0.026	0.022	20.539	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	249	GLU	-1	-0.826	-0.930	20.187	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	250	LYS	1	0.929	0.951	20.971	0.121	0.121	0.000	0.000	0.000	0.000
55	A	251	GLY	0	0.027	0.016	20.304	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	252	VAL	0	0.033	0.028	15.431	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	253	VAL	0	-0.003	0.013	17.277	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	254	HIS	0	-0.037	-0.020	19.835	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	255	TYR	0	-0.039	-0.032	16.036	0.006	0.006	0.000	0.000	0.000	0.000
60	A	256	THR	0	-0.052	-0.022	13.147	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	257	ARG	1	0.844	0.920	15.433	0.234	0.234	0.000	0.000	0.000	0.000
62	A	258	VAL	0	0.027	0.044	15.240	0.018	0.018	0.000	0.000	0.000	0.000
63	A	259	THR	0	0.011	-0.005	18.230	0.023	0.023	0.000	0.000	0.000	0.000
64	A	260	PRO	0	0.060	0.008	20.468	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	261	GLY	0	0.034	0.025	22.431	0.000	0.000	0.000	0.000	0.000	0.000
66	A	262	GLN	0	0.050	0.024	17.051	0.000	0.000	0.000	0.000	0.000	0.000
67	A	263	ALA	0	-0.002	-0.003	17.385	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	264	ARG	1	0.902	0.959	18.912	0.114	0.114	0.000	0.000	0.000	0.000
69	A	265	LEU	0	0.065	0.034	16.766	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	266	ALA	0	-0.037	0.007	14.584	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	267	VAL	0	0.006	-0.012	15.566	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	268	GLU	-1	-0.949	-0.976	18.071	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	269	THR	0	0.019	-0.018	13.651	0.011	0.011	0.000	0.000	0.000	0.000
74	A	270	ALA	0	-0.049	-0.041	14.378	0.004	0.004	0.000	0.000	0.000	0.000
75	A	271	VAL	0	-0.042	-0.015	15.306	0.018	0.018	0.000	0.000	0.000	0.000
76	A	272	GLU	-1	-0.929	-0.948	17.520	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	273	LEU	0	-0.052	-0.023	12.129	0.017	0.017	0.000	0.000	0.000	0.000
78	A	274	GLY	0	-0.032	-0.005	15.679	0.016	0.016	0.000	0.000	0.000	0.000
79	A	275	ARG	1	0.850	0.933	8.405	0.578	0.578	0.000	0.000	0.000	0.000
80	A	276	LEU	0	-0.020	-0.025	15.002	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	277	SER	0	-0.034	-0.009	18.069	0.021	0.021	0.000	0.000	0.000	0.000
82	A	278	GLU	-1	-0.781	-0.892	21.778	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	279	ASP	-1	-0.880	-0.933	24.468	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	280	ASP	-1	-0.886	-0.954	28.031	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	281	SER	0	0.030	0.024	31.135	0.006	0.006	0.000	0.000	0.000	0.000
86	A	282	PRO	0	-0.004	0.000	33.686	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	283	LEU	0	-0.062	-0.042	33.043	0.002	0.002	0.000	0.000	0.000	0.000
88	A	284	PHE	0	0.032	0.018	37.340	0.002	0.002	0.000	0.000	0.000	0.000
89	A	285	ALA	0	0.020	-0.003	39.559	0.002	0.002	0.000	0.000	0.000	0.000
90	A	286	ALA	0	-0.054	-0.034	38.034	0.000	0.000	0.000	0.000	0.000	0.000
91	A	287	GLU	-1	-0.834	-0.897	34.236	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	288	ALA	0	0.001	-0.029	31.949	0.000	0.000	0.000	0.000	0.000	0.000
93	A	289	ALA	0	-0.034	-0.022	33.875	0.000	0.000	0.000	0.000	0.000	0.000
94	A	290	ALA	0	0.008	0.016	36.929	0.003	0.003	0.000	0.000	0.000	0.000
95	A	291	THR	0	-0.071	-0.001	33.386	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	292	GLY	0	-0.037	-0.004	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	293	GLU	-1	-0.829	-0.906	28.711	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	294	GLY	0	0.036	0.020	28.343	0.003	0.003	0.000	0.000	0.000	0.000
99	A	295	ARG	1	0.777	0.881	27.198	0.069	0.069	0.000	0.000	0.000	0.000
100	A	296	ILE	0	0.034	0.006	19.953	0.001	0.001	0.000	0.000	0.000	0.000
101	A	297	TYR	0	0.000	-0.016	22.404	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	298	LEU	0	0.058	0.027	16.561	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	299	PRO	0	0.064	0.048	17.724	0.024	0.024	0.000	0.000	0.000	0.000
104	A	300	HIS	0	-0.022	-0.037	18.243	0.019	0.019	0.000	0.000	0.000	0.000
105	A	301	VAL	0	0.009	0.005	21.339	0.012	0.012	0.000	0.000	0.000	0.000
106	A	302	LEU	0	0.025	0.026	23.625	0.010	0.010	0.000	0.000	0.000	0.000
107	A	303	ARG	1	0.921	0.957	20.376	0.080	0.080	0.000	0.000	0.000	0.000
108	A	304	ALA	0	0.023	0.017	25.819	0.008	0.008	0.000	0.000	0.000	0.000
109	A	305	GLU	-1	-0.695	-0.831	27.620	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	306	LYS	1	0.940	0.963	28.872	0.061	0.061	0.000	0.000	0.000	0.000
111	A	307	LYS	1	0.921	0.958	27.541	0.045	0.045	0.000	0.000	0.000	0.000
112	A	308	LEU	0	0.032	0.031	31.709	0.004	0.004	0.000	0.000	0.000	0.000
113	A	309	ALA	0	0.034	0.016	33.540	0.003	0.003	0.000	0.000	0.000	0.000
114	A	310	SER	0	-0.050	-0.015	35.034	0.004	0.004	0.000	0.000	0.000	0.000
115	A	311	LEU	0	0.041	-0.006	34.689	0.003	0.003	0.000	0.000	0.000	0.000
116	A	312	ILE	0	0.006	0.001	36.829	0.002	0.002	0.000	0.000	0.000	0.000
117	A	313	ARG	1	0.981	1.006	39.498	0.026	0.026	0.000	0.000	0.000	0.000
118	A	314	THR	0	-0.071	-0.029	39.848	0.003	0.003	0.000	0.000	0.000	0.000
119	A	315	LEU	0	0.011	0.035	40.182	0.002	0.002	0.000	0.000	0.000	0.000
120	A	316	LEU	0	-0.025	-0.007	43.335	0.001	0.001	0.000	0.000	0.000	0.000
121	A	317	ALA	0	-0.032	-0.006	45.325	0.001	0.001	0.000	0.000	0.000	0.000
122	A	318	THR	0	-0.071	-0.064	45.777	0.002	0.002	0.000	0.000	0.000	0.000
123	A	319	PRO	0	0.047	0.023	48.342	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	320	PRO	0	-0.071	-0.046	50.083	0.000	0.000	0.000	0.000	0.000	0.000
125	A	321	ALA	0	-0.047	-0.014	50.704	0.001	0.001	0.000	0.000	0.000	0.000
126	A	322	ASP	-1	-0.816	-0.907	50.637	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	323	GLY	0	-0.043	0.007	51.423	0.000	0.000	0.000	0.000	0.000	0.000
128	A	324	ALA	0	-0.106	-0.085	53.463	0.001	0.001	0.000	0.000	0.000	0.000
129	A	325	GLY	0	-0.010	-0.012	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	326	ASN	0	-0.013	0.012	54.959	0.000	0.000	0.000	0.000	0.000	0.000
131	A	327	ASP	-1	-0.863	-0.941	56.315	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	328	ASP	-1	-0.959	-0.976	57.441	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	329	TRP	0	-0.001	-0.002	53.119	0.000	0.000	0.000	0.000	0.000	0.000
134	A	330	ALA	0	-0.005	-0.004	58.240	0.000	0.000	0.000	0.000	0.000	0.000
135	A	331	VAL	0	0.036	0.013	59.543	0.000	0.000	0.000	0.000	0.000	0.000
136	A	332	PRO	0	0.011	0.016	61.970	0.000	0.000	0.000	0.000	0.000	0.000
137	A	333	LYS	1	1.007	0.976	64.206	0.011	0.011	0.000	0.000	0.000	0.000
138	A	334	LYS	1	0.920	0.950	64.946	0.010	0.010	0.000	0.000	0.000	0.000
139	A	335	ALA	0	0.063	0.037	60.592	0.000	0.000	0.000	0.000	0.000	0.000
140	A	336	ARG	1	0.871	0.948	60.942	0.014	0.014	0.000	0.000	0.000	0.000
141	A	337	LYS	1	0.932	0.962	62.517	0.013	0.013	0.000	0.000	0.000	0.000
142	A	338	GLY	0	-0.064	-0.033	62.876	0.000	0.000	0.000	0.000	0.000	0.000
143	A	339	LEU	0	-0.008	0.009	58.192	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	340	SER	0	0.001	-0.005	58.847	0.001	0.001	0.000	0.000	0.000	0.000
145	A	341	GLU	-1	-0.856	-0.948	60.483	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	342	GLU	-1	-0.841	-0.933	55.887	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	343	GLN	0	-0.009	0.013	55.495	0.001	0.001	0.000	0.000	0.000	0.000
148	A	344	ALA	0	0.015	0.005	56.194	0.000	0.000	0.000	0.000	0.000	0.000
149	A	345	SER	0	-0.023	-0.011	56.138	0.000	0.000	0.000	0.000	0.000	0.000
150	A	346	VAL	0	0.035	0.005	51.549	0.000	0.000	0.000	0.000	0.000	0.000
151	A	347	LEU	0	-0.019	-0.020	53.805	0.000	0.000	0.000	0.000	0.000	0.000
152	A	348	ASP	-1	-0.840	-0.922	56.244	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	349	GLN	0	-0.024	-0.013	51.960	0.000	0.000	0.000	0.000	0.000	0.000
154	A	350	LEU	0	0.043	0.031	49.473	0.000	0.000	0.000	0.000	0.000	0.000
155	A	351	ALA	0	-0.046	0.003	52.940	0.001	0.001	0.000	0.000	0.000	0.000
156	A	352	GLY	0	0.053	0.035	54.202	0.000	0.000	0.000	0.000	0.000	0.000
157	A	353	HIS	0	-0.047	-0.048	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	354	ARG	1	0.852	0.937	43.451	0.019	0.019	0.000	0.000	0.000	0.000
159	A	355	LEU	0	-0.007	0.001	41.252	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	356	VAL	0	0.009	0.013	45.644	0.000	0.000	0.000	0.000	0.000	0.000
161	A	357	VAL	0	-0.033	-0.019	43.679	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	358	LEU	0	0.012	0.015	46.168	0.001	0.001	0.000	0.000	0.000	0.000
163	A	359	THR	0	-0.005	-0.013	44.883	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	360	GLY	0	0.049	0.024	47.033	0.002	0.002	0.000	0.000	0.000	0.000
165	A	361	GLY	0	0.054	0.037	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	362	PRO	0	0.021	0.028	47.868	0.002	0.002	0.000	0.000	0.000	0.000
167	A	363	GLY	0	-0.012	-0.024	50.076	0.001	0.001	0.000	0.000	0.000	0.000
168	A	364	THR	0	-0.007	-0.019	51.219	0.001	0.001	0.000	0.000	0.000	0.000
169	A	365	GLY	0	0.027	0.000	53.658	0.000	0.000	0.000	0.000	0.000	0.000
170	A	366	LYS	1	0.973	1.002	45.941	0.033	0.033	0.000	0.000	0.000	0.000
171	A	367	SER	0	0.038	0.029	51.219	0.001	0.001	0.000	0.000	0.000	0.000
172	A	368	THR	0	0.003	-0.004	52.089	0.001	0.001	0.000	0.000	0.000	0.000
173	A	369	THR	0	-0.007	-0.020	52.661	0.001	0.001	0.000	0.000	0.000	0.000
174	A	370	THR	0	0.008	-0.001	48.812	0.000	0.000	0.000	0.000	0.000	0.000
175	A	371	LYS	1	0.854	0.937	51.560	0.015	0.015	0.000	0.000	0.000	0.000
176	A	372	ALA	0	-0.011	0.008	54.241	0.001	0.001	0.000	0.000	0.000	0.000
177	A	373	VAL	0	-0.009	-0.001	50.886	0.001	0.001	0.000	0.000	0.000	0.000
178	A	374	ALA	0	0.022	0.005	51.438	0.001	0.001	0.000	0.000	0.000	0.000
179	A	375	ASP	-1	-0.817	-0.904	53.125	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	376	LEU	0	-0.055	-0.023	56.600	0.001	0.001	0.000	0.000	0.000	0.000
181	A	377	ALA	0	0.025	0.014	53.059	0.001	0.001	0.000	0.000	0.000	0.000
182	A	378	GLU	-1	-0.790	-0.893	52.856	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	379	SER	0	-0.179	-0.088	56.004	0.001	0.001	0.000	0.000	0.000	0.000
184	A	380	LEU	0	-0.073	-0.035	57.245	0.001	0.001	0.000	0.000	0.000	0.000
185	A	381	GLY	0	-0.006	0.010	57.456	0.000	0.000	0.000	0.000	0.000	0.000
186	A	382	LEU	0	-0.051	-0.016	52.260	0.000	0.000	0.000	0.000	0.000	0.000
187	A	383	GLU	-1	-0.909	-0.957	48.073	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	384	VAL	0	-0.035	-0.027	48.885	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	385	GLY	0	0.033	0.021	45.023	0.001	0.001	0.000	0.000	0.000	0.000
190	A	386	LEU	0	-0.038	-0.016	45.134	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	387	CYS	0	0.000	0.028	39.354	0.000	0.000	0.000	0.000	0.000	0.000
192	A	388	ALA	0	0.045	0.032	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	389	PRO	0	0.036	0.022	34.768	0.001	0.001	0.000	0.000	0.000	0.000
194	A	390	THR	0	0.032	0.028	35.000	0.000	0.000	0.000	0.000	0.000	0.000
195	A	391	GLY	0	0.059	0.012	37.029	0.002	0.002	0.000	0.000	0.000	0.000
196	A	392	LYS	1	0.949	0.967	39.114	0.031	0.031	0.000	0.000	0.000	0.000
197	A	393	ALA	0	0.035	0.026	40.182	0.001	0.001	0.000	0.000	0.000	0.000
198	A	394	ALA	0	-0.009	0.003	40.582	0.001	0.001	0.000	0.000	0.000	0.000
199	A	395	ARG	1	0.971	0.983	42.459	0.019	0.019	0.000	0.000	0.000	0.000
200	A	396	ARG	1	0.921	0.970	43.273	0.031	0.031	0.000	0.000	0.000	0.000
201	A	397	LEU	0	0.028	0.013	44.036	0.001	0.001	0.000	0.000	0.000	0.000
202	A	398	GLY	0	0.033	0.050	46.903	0.001	0.001	0.000	0.000	0.000	0.000
203	A	399	GLU	-1	-0.921	-0.967	48.639	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	400	VAL	0	-0.094	-0.045	49.890	0.001	0.001	0.000	0.000	0.000	0.000
205	A	401	THR	0	-0.066	-0.080	49.877	0.001	0.001	0.000	0.000	0.000	0.000
206	A	402	GLY	0	-0.023	0.000	52.544	0.001	0.001	0.000	0.000	0.000	0.000
207	A	403	ARG	1	0.775	0.885	50.492	0.015	0.015	0.000	0.000	0.000	0.000
208	A	404	THR	0	0.005	0.001	46.210	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	405	ALA	0	0.004	0.018	44.231	0.000	0.000	0.000	0.000	0.000	0.000
210	A	406	SER	0	-0.037	-0.021	40.035	0.001	0.001	0.000	0.000	0.000	0.000
211	A	407	THR	0	-0.028	-0.016	35.604	0.000	0.000	0.000	0.000	0.000	0.000
212	A	408	VAL	0	0.083	-0.005	34.468	0.002	0.002	0.000	0.000	0.000	0.000
213	A	409	HIS	0	-0.044	-0.014	28.886	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	410	ARG	1	0.942	0.960	33.916	0.023	0.023	0.000	0.000	0.000	0.000
215	A	411	LEU	0	0.027	0.027	36.665	0.002	0.002	0.000	0.000	0.000	0.000
216	A	412	LEU	0	0.018	0.010	33.387	0.001	0.001	0.000	0.000	0.000	0.000
217	A	413	GLY	0	0.020	0.015	34.756	0.001	0.001	0.000	0.000	0.000	0.000
218	A	414	TYR	0	-0.008	0.035	25.564	0.000	0.000	0.000	0.000	0.000	0.000
219	A	415	GLY	0	0.057	0.024	29.695	0.002	0.002	0.000	0.000	0.000	0.000
220	A	416	PRO	0	0.001	-0.003	25.810	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	417	GLN	0	-0.050	-0.014	24.997	0.004	0.004	0.000	0.000	0.000	0.000
222	A	418	GLY	0	0.003	0.009	27.046	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	419	PHE	0	-0.056	-0.046	27.542	0.001	0.001	0.000	0.000	0.000	0.000
224	A	420	ARG	1	0.835	0.917	30.958	0.005	0.005	0.000	0.000	0.000	0.000
225	A	421	HIS	0	-0.038	-0.007	33.693	0.001	0.001	0.000	0.000	0.000	0.000
226	A	422	ASN	0	-0.026	-0.025	32.115	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	423	HIS	0	0.034	0.008	32.620	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	424	LEU	0	-0.073	-0.034	33.261	0.002	0.002	0.000	0.000	0.000	0.000
229	A	425	GLU	-1	-0.828	-0.908	36.682	0.000	0.000	0.000	0.000	0.000	0.000
230	A	426	PRO	0	0.011	0.009	38.128	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	427	ALA	0	0.019	0.000	39.256	0.001	0.001	0.000	0.000	0.000	0.000
232	A	428	PRO	0	-0.045	-0.005	40.713	0.000	0.000	0.000	0.000	0.000	0.000
233	A	429	TYR	0	0.039	-0.007	41.927	0.000	0.000	0.000	0.000	0.000	0.000
234	A	430	ASP	-1	-0.779	-0.869	45.833	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	431	LEU	0	-0.060	-0.030	47.452	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	432	LEU	0	-0.007	0.017	40.637	0.000	0.000	0.000	0.000	0.000	0.000
237	A	433	ILE	0	-0.002	-0.010	44.697	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	434	VAL	0	-0.019	-0.031	38.874	0.000	0.000	0.000	0.000	0.000	0.000
239	A	435	ASP	-1	-0.844	-0.932	42.176	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	436	GLU	-1	-0.920	-0.987	39.796	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	437	VAL	0	0.020	-0.014	37.792	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	438	SER	0	-0.032	-0.009	37.148	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	439	MET	0	-0.035	-0.008	34.460	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	440	MET	0	-0.040	0.004	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	441	GLY	0	0.069	0.032	29.868	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	442	ASP	-1	-0.858	-0.965	28.813	-0.067	-0.067	0.000	0.000	0.000	0.000
247	A	443	ALA	0	-0.026	-0.004	26.202	0.005	0.005	0.000	0.000	0.000	0.000
248	A	444	LEU	0	0.054	0.016	28.248	0.006	0.006	0.000	0.000	0.000	0.000
249	A	445	MET	0	0.041	0.017	30.849	0.006	0.006	0.000	0.000	0.000	0.000
250	A	446	LEU	0	-0.043	-0.009	28.853	0.004	0.004	0.000	0.000	0.000	0.000
251	A	447	SER	0	-0.039	-0.029	29.834	0.004	0.004	0.000	0.000	0.000	0.000
252	A	448	LEU	0	0.022	0.012	32.076	0.004	0.004	0.000	0.000	0.000	0.000
253	A	449	LEU	0	-0.011	-0.022	35.643	0.003	0.003	0.000	0.000	0.000	0.000
254	A	450	ALA	0	-0.055	-0.027	33.866	0.002	0.002	0.000	0.000	0.000	0.000
255	A	451	ALA	0	-0.002	0.002	35.856	0.003	0.003	0.000	0.000	0.000	0.000
256	A	452	VAL	0	-0.027	-0.002	37.568	0.002	0.002	0.000	0.000	0.000	0.000
257	A	453	PRO	0	0.034	0.032	41.032	0.000	0.000	0.000	0.000	0.000	0.000
258	A	454	PRO	0	-0.006	-0.019	42.597	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	455	GLY	0	0.025	0.025	44.756	0.001	0.001	0.000	0.000	0.000	0.000
260	A	456	ALA	0	0.048	0.041	45.264	0.000	0.000	0.000	0.000	0.000	0.000
261	A	457	ARG	1	0.852	0.910	46.338	0.014	0.014	0.000	0.000	0.000	0.000
262	A	458	VAL	0	-0.003	-0.013	41.549	0.000	0.000	0.000	0.000	0.000	0.000
263	A	459	LEU	0	-0.028	-0.005	44.914	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	460	LEU	0	-0.018	-0.006	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	461	VAL	0	0.026	0.008	43.427	0.000	0.000	0.000	0.000	0.000	0.000
266	A	462	GLY	0	-0.006	-0.015	42.487	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	463	ASP	-1	-0.811	-0.915	42.500	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	464	THR	0	0.036	-0.009	41.280	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	465	ASP	-1	-0.917	-0.948	41.136	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	466	GLN	0	-0.058	0.006	39.591	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	467	LEU	0	-0.043	-0.024	34.833	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	468	PRO	0	-0.032	0.000	32.937	0.002	0.002	0.000	0.000	0.000	0.000
273	A	469	PRO	0	0.010	0.018	30.736	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	470	VAL	0	-0.012	0.004	26.467	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	471	ASP	-1	-0.894	-0.935	25.385	-0.104	-0.104	0.000	0.000	0.000	0.000
276	A	472	ALA	0	0.000	-0.009	25.150	0.005	0.005	0.000	0.000	0.000	0.000
277	A	473	GLY	0	0.028	0.020	27.119	0.007	0.007	0.000	0.000	0.000	0.000
278	A	474	LEU	0	-0.028	-0.025	30.575	0.000	0.000	0.000	0.000	0.000	0.000
279	A	475	PRO	0	0.066	0.035	32.831	0.003	0.003	0.000	0.000	0.000	0.000
280	A	476	LEU	0	0.021	0.038	35.716	0.003	0.003	0.000	0.000	0.000	0.000
281	A	477	LEU	0	0.025	-0.003	37.437	0.002	0.002	0.000	0.000	0.000	0.000
282	A	478	ALA	0	-0.004	0.028	37.106	0.002	0.002	0.000	0.000	0.000	0.000
283	A	479	LEU	0	0.034	-0.002	38.495	0.003	0.003	0.000	0.000	0.000	0.000
284	A	480	ALA	0	-0.017	-0.030	41.164	0.002	0.002	0.000	0.000	0.000	0.000
285	A	481	GLN	0	-0.095	-0.068	40.782	0.002	0.002	0.000	0.000	0.000	0.000
286	A	482	ALA	0	-0.058	-0.016	42.309	0.001	0.001	0.000	0.000	0.000	0.000
287	A	483	ALA	0	-0.009	-0.006	43.714	0.002	0.002	0.000	0.000	0.000	0.000
288	A	484	PRO	0	0.035	0.022	45.468	0.000	0.000	0.000	0.000	0.000	0.000
289	A	485	THR	0	-0.052	-0.004	45.586	0.000	0.000	0.000	0.000	0.000	0.000
290	A	486	ILE	0	-0.001	0.008	48.687	0.001	0.001	0.000	0.000	0.000	0.000
291	A	487	LYS	1	0.970	0.983	48.801	0.032	0.032	0.000	0.000	0.000	0.000
292	A	488	LEU	0	-0.043	-0.025	50.993	0.001	0.001	0.000	0.000	0.000	0.000
293	A	489	THR	0	0.004	0.001	52.214	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	490	GLN	0	-0.030	0.000	54.818	0.000	0.000	0.000	0.000	0.000	0.000
295	A	491	VAL	0	-0.003	0.002	54.776	0.000	0.000	0.000	0.000	0.000	0.000
296	A	492	TYR	0	0.029	0.010	57.106	0.001	0.001	0.000	0.000	0.000	0.000
297	A	493	ARG	1	0.994	0.990	59.191	0.016	0.016	0.000	0.000	0.000	0.000
298	A	494	GLN	0	-0.031	-0.033	59.572	0.000	0.000	0.000	0.000	0.000	0.000
299	A	495	ALA	0	0.040	0.031	55.839	0.000	0.000	0.000	0.000	0.000	0.000
300	A	496	ALA	0	0.034	0.016	57.074	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	497	LYS	1	0.929	0.976	59.133	0.018	0.018	0.000	0.000	0.000	0.000
302	A	498	ASN	0	-0.033	-0.015	54.349	0.000	0.000	0.000	0.000	0.000	0.000
303	A	499	PRO	0	0.057	0.022	55.769	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	500	ILE	0	0.035	0.040	50.046	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	501	ILE	0	-0.028	-0.012	51.392	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	502	GLN	0	-0.037	-0.029	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	503	ALA	0	0.001	0.011	51.015	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	504	ALA	0	-0.017	-0.013	48.143	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	505	HIS	0	0.028	-0.003	48.686	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	506	GLY	0	0.064	0.043	51.217	0.000	0.000	0.000	0.000	0.000	0.000
311	A	507	LEU	0	-0.021	0.003	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	508	LEU	0	-0.054	-0.019	46.007	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	509	HIS	0	-0.093	-0.042	48.052	0.001	0.001	0.000	0.000	0.000	0.000
314	A	510	GLY	0	-0.028	-0.009	47.495	0.000	0.000	0.000	0.000	0.000	0.000
315	A	511	GLU	-1	-0.977	-0.980	48.451	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	512	ALA	0	-0.035	-0.032	48.989	0.000	0.000	0.000	0.000	0.000	0.000
317	A	513	PRO	0	-0.005	-0.011	48.673	0.002	0.002	0.000	0.000	0.000	0.000
318	A	514	ALA	0	0.011	0.024	51.844	0.000	0.000	0.000	0.000	0.000	0.000
319	A	515	TRP	0	-0.020	-0.005	48.626	0.002	0.002	0.000	0.000	0.000	0.000
320	A	516	GLY	0	0.039	0.008	55.303	0.001	0.001	0.000	0.000	0.000	0.000
321	A	517	ASP	-1	-0.790	-0.872	57.361	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	518	LYS	1	0.971	0.972	57.298	0.018	0.018	0.000	0.000	0.000	0.000
323	A	519	ARG	1	0.803	0.888	55.963	0.022	0.022	0.000	0.000	0.000	0.000
324	A	520	LEU	0	0.045	0.032	51.264	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	521	ASN	0	-0.100	-0.057	53.161	0.000	0.000	0.000	0.000	0.000	0.000
326	A	522	LEU	0	0.085	0.055	48.544	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	523	THR	0	-0.055	-0.026	50.540	0.001	0.001	0.000	0.000	0.000	0.000
328	A	524	GLU	-1	-0.807	-0.913	49.949	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	525	ILE	0	-0.130	-0.064	45.021	0.002	0.002	0.000	0.000	0.000	0.000
330	A	526	GLU	-1	-0.864	-0.932	45.791	-0.042	-0.042	0.000	0.000	0.000	0.000
331	A	527	PRO	0	-0.004	-0.018	40.565	0.001	0.001	0.000	0.000	0.000	0.000
332	A	528	ASP	-1	-0.897	-0.952	39.847	-0.052	-0.052	0.000	0.000	0.000	0.000
333	A	529	GLY	0	-0.004	-0.008	41.241	0.000	0.000	0.000	0.000	0.000	0.000
334	A	530	GLY	0	-0.019	-0.006	43.597	0.002	0.002	0.000	0.000	0.000	0.000
335	A	531	ALA	0	0.023	0.000	41.281	0.001	0.001	0.000	0.000	0.000	0.000
336	A	532	ARG	1	0.989	0.997	43.399	0.030	0.030	0.000	0.000	0.000	0.000
337	A	533	ARG	1	0.950	0.975	46.288	0.031	0.031	0.000	0.000	0.000	0.000
338	A	534	VAL	0	0.066	0.032	44.101	0.001	0.001	0.000	0.000	0.000	0.000
339	A	535	ALA	0	0.044	0.018	45.504	0.001	0.001	0.000	0.000	0.000	0.000
340	A	536	LEU	0	-0.062	-0.037	47.065	0.002	0.002	0.000	0.000	0.000	0.000
341	A	537	MET	0	0.021	0.009	49.290	0.001	0.001	0.000	0.000	0.000	0.000
342	A	538	VAL	0	0.009	0.014	46.288	0.001	0.001	0.000	0.000	0.000	0.000
343	A	539	ARG	1	0.953	0.975	49.746	0.022	0.022	0.000	0.000	0.000	0.000
344	A	540	GLU	-1	-0.998	-0.993	52.289	-0.022	-0.022	0.000	0.000	0.000	0.000
345	A	541	LEU	0	-0.068	-0.025	50.794	0.001	0.001	0.000	0.000	0.000	0.000
346	A	542	GLY	0	-0.005	0.000	54.096	0.000	0.000	0.000	0.000	0.000	0.000
347	A	543	GLY	0	-0.022	-0.012	50.451	0.001	0.001	0.000	0.000	0.000	0.000
348	A	544	PRO	0	0.011	-0.021	45.847	0.000	0.000	0.000	0.000	0.000	0.000
349	A	545	GLY	0	0.007	0.016	47.434	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	546	ALA	0	-0.029	0.001	49.689	0.000	0.000	0.000	0.000	0.000	0.000
351	A	547	VAL	0	-0.066	-0.031	47.346	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	548	GLN	0	-0.005	0.023	41.158	0.001	0.001	0.000	0.000	0.000	0.000
353	A	549	VAL	0	0.041	0.015	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	550	LEU	0	-0.015	-0.015	39.622	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	551	THR	0	-0.007	-0.019	36.221	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	552	PRO	0	0.042	0.031	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	553	MET	0	-0.059	0.029	31.783	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	554	ARG	1	0.972	0.983	25.588	0.098	0.098	0.000	0.000	0.000	0.000
359	A	555	LYS	1	0.887	0.944	26.910	0.087	0.087	0.000	0.000	0.000	0.000
360	A	556	GLY	0	0.052	0.029	31.292	0.000	0.000	0.000	0.000	0.000	0.000
361	A	557	PRO	0	0.062	0.020	33.833	0.003	0.003	0.000	0.000	0.000	0.000
362	A	558	LEU	0	-0.016	0.001	37.596	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	559	GLY	0	0.011	0.047	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	560	MET	0	-0.058	-0.045	31.436	0.003	0.003	0.000	0.000	0.000	0.000
365	A	561	ASP	-1	-0.816	-0.916	30.777	-0.064	-0.064	0.000	0.000	0.000	0.000
366	A	562	HIS	0	-0.011	0.011	34.339	0.003	0.003	0.000	0.000	0.000	0.000
367	A	563	LEU	0	-0.003	-0.015	37.285	0.004	0.004	0.000	0.000	0.000	0.000
368	A	564	ASN	0	0.078	0.024	35.161	0.006	0.006	0.000	0.000	0.000	0.000
369	A	565	TYR	0	0.022	0.026	37.793	0.003	0.003	0.000	0.000	0.000	0.000
370	A	566	HIS	0	-0.021	-0.016	39.315	0.004	0.004	0.000	0.000	0.000	0.000
371	A	567	LEU	0	-0.035	-0.007	41.284	0.002	0.002	0.000	0.000	0.000	0.000
372	A	568	GLN	0	-0.069	-0.052	38.609	0.000	0.000	0.000	0.000	0.000	0.000
373	A	569	ALA	0	-0.040	-0.016	42.671	0.002	0.002	0.000	0.000	0.000	0.000
374	A	570	LEU	0	-0.088	-0.037	44.550	0.002	0.002	0.000	0.000	0.000	0.000
375	A	571	PHE	0	-0.035	-0.030	46.062	0.001	0.001	0.000	0.000	0.000	0.000
376	A	572	ASN	0	-0.019	0.000	43.571	0.002	0.002	0.000	0.000	0.000	0.000
377	A	573	PRO	0	0.019	0.019	44.839	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	574	GLY	0	-0.035	-0.025	45.512	0.001	0.001	0.000	0.000	0.000	0.000
379	A	575	GLU	-1	-0.986	-0.990	42.705	-0.015	-0.015	0.000	0.000	0.000	0.000
380	A	576	GLY	0	-0.004	-0.003	40.271	0.001	0.001	0.000	0.000	0.000	0.000
381	A	577	GLY	0	0.016	0.002	38.964	0.002	0.002	0.000	0.000	0.000	0.000
382	A	578	VAL	0	-0.016	0.008	33.399	0.000	0.000	0.000	0.000	0.000	0.000
383	A	579	ARG	1	0.933	0.961	30.185	0.032	0.032	0.000	0.000	0.000	0.000
384	A	580	ILE	0	0.000	0.002	29.969	0.002	0.002	0.000	0.000	0.000	0.000
385	A	581	ALA	0	-0.068	-0.016	27.121	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	582	GLU	-1	-0.919	-0.971	27.874	-0.076	-0.076	0.000	0.000	0.000	0.000
387	A	583	GLY	0	-0.082	-0.031	30.593	0.003	0.003	0.000	0.000	0.000	0.000
388	A	584	GLU	-1	-0.881	-0.955	33.199	-0.020	-0.020	0.000	0.000	0.000	0.000
389	A	585	ALA	0	0.007	0.024	35.622	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	586	ARG	1	0.904	0.940	37.198	0.024	0.024	0.000	0.000	0.000	0.000
391	A	587	PRO	0	-0.020	-0.017	40.779	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	588	GLY	0	0.029	0.024	43.333	0.000	0.000	0.000	0.000	0.000	0.000
393	A	589	ASP	-1	-0.742	-0.826	39.689	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	590	THR	0	-0.024	-0.010	39.256	0.001	0.001	0.000	0.000	0.000	0.000
395	A	591	VAL	0	0.023	0.006	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	592	VAL	0	-0.062	-0.024	32.458	0.000	0.000	0.000	0.000	0.000	0.000
397	A	593	GLN	0	0.061	0.048	28.115	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	594	THR	0	-0.061	-0.036	26.824	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	595	LYS	1	0.924	0.957	20.386	0.065	0.065	0.000	0.000	0.000	0.000
400	A	596	ASN	0	0.037	0.009	25.987	0.003	0.003	0.000	0.000	0.000	0.000
401	A	597	ASP	-1	-0.823	-0.880	25.877	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	598	TYR	0	-0.019	-0.076	24.067	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	599	ASN	0	-0.045	-0.009	25.921	0.007	0.007	0.000	0.000	0.000	0.000
404	A	600	ASN	0	-0.006	-0.032	29.650	0.004	0.004	0.000	0.000	0.000	0.000
405	A	601	GLU	-1	-0.953	-0.960	31.389	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	602	ILE	0	-0.028	0.004	31.562	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	603	PHE	0	0.027	-0.005	29.612	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	604	ASN	0	-0.060	-0.018	27.066	0.002	0.002	0.000	0.000	0.000	0.000
409	A	605	GLY	0	0.020	0.022	30.104	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	606	THR	0	-0.104	-0.067	32.850	0.003	0.003	0.000	0.000	0.000	0.000
411	A	607	LEU	0	-0.021	-0.030	35.073	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	608	GLY	0	0.039	0.016	37.783	0.002	0.002	0.000	0.000	0.000	0.000
413	A	609	MET	0	-0.038	-0.011	38.695	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	610	VAL	0	0.015	0.016	37.884	0.002	0.002	0.000	0.000	0.000	0.000
415	A	611	LEU	0	0.029	0.018	40.516	0.000	0.000	0.000	0.000	0.000	0.000
416	A	612	LYS	1	0.925	0.955	41.454	0.009	0.009	0.000	0.000	0.000	0.000
417	A	613	ALA	0	0.008	0.007	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	614	GLU	-1	-0.928	-0.952	38.858	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	615	GLY	0	0.011	0.009	37.681	0.002	0.002	0.000	0.000	0.000	0.000
420	A	616	ALA	0	-0.040	-0.028	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	617	ARG	1	0.958	0.974	32.970	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	618	LEU	0	0.003	0.000	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	619	THR	0	-0.003	0.018	35.894	0.001	0.001	0.000	0.000	0.000	0.000
424	A	620	VAL	0	-0.004	-0.018	35.801	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	621	ASP	-1	-0.821	-0.899	38.577	-0.011	-0.011	0.000	0.000	0.000	0.000
426	A	622	PHE	0	-0.026	-0.022	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	623	ASP	-1	-0.996	-0.995	39.104	-0.017	-0.017	0.000	0.000	0.000	0.000
428	A	624	GLY	0	0.020	0.016	41.971	0.001	0.001	0.000	0.000	0.000	0.000
429	A	625	ASN	0	-0.043	-0.021	36.197	0.004	0.004	0.000	0.000	0.000	0.000
430	A	626	VAL	0	-0.036	-0.021	39.045	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	627	VAL	0	0.018	0.011	34.132	0.002	0.002	0.000	0.000	0.000	0.000
432	A	628	GLU	-1	-0.986	-1.003	36.198	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	629	LEU	0	-0.018	-0.011	31.295	0.001	0.001	0.000	0.000	0.000	0.000
434	A	630	THR	0	-0.050	-0.078	30.427	0.002	0.002	0.000	0.000	0.000	0.000
435	A	631	GLY	0	0.046	0.016	26.973	0.000	0.000	0.000	0.000	0.000	0.000
436	A	632	ALA	0	0.030	0.001	22.456	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	633	GLU	-1	-0.852	-0.904	24.364	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	634	LEU	0	0.015	0.037	26.724	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	635	PHE	0	-0.061	-0.042	22.938	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	636	ASN	0	-0.046	-0.018	23.325	-0.019	-0.019	0.000	0.000	0.000	0.000
441	A	637	LEU	0	0.074	0.044	26.625	0.002	0.002	0.000	0.000	0.000	0.000
442	A	638	GLN	0	-0.007	-0.021	29.900	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	639	LEU	0	0.046	0.023	32.061	0.002	0.002	0.000	0.000	0.000	0.000
444	A	640	GLY	0	-0.041	-0.028	35.532	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	641	TYR	0	-0.038	-0.047	37.709	0.001	0.001	0.000	0.000	0.000	0.000
446	A	642	ALA	0	-0.041	-0.012	38.249	0.000	0.000	0.000	0.000	0.000	0.000
447	A	643	LEU	0	0.001	0.003	36.005	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	644	THR	0	-0.019	-0.021	32.357	0.000	0.000	0.000	0.000	0.000	0.000
449	A	645	VAL	0	0.038	0.007	35.550	0.002	0.002	0.000	0.000	0.000	0.000
450	A	646	HIS	0	0.025	0.007	32.070	0.003	0.003	0.000	0.000	0.000	0.000
451	A	647	ARG	1	0.897	0.954	30.021	0.067	0.067	0.000	0.000	0.000	0.000
452	A	648	ALA	0	0.011	0.015	34.281	0.003	0.003	0.000	0.000	0.000	0.000
453	A	649	GLN	0	0.000	-0.007	33.603	0.004	0.004	0.000	0.000	0.000	0.000
454	A	650	GLY	0	0.056	0.039	37.919	0.000	0.000	0.000	0.000	0.000	0.000
455	A	651	SER	0	-0.107	-0.037	39.526	0.004	0.004	0.000	0.000	0.000	0.000
456	A	652	GLU	-1	-0.932	-0.959	42.090	-0.030	-0.030	0.000	0.000	0.000	0.000
457	A	653	TRP	0	-0.004	-0.015	40.636	0.001	0.001	0.000	0.000	0.000	0.000
458	A	654	GLY	0	0.038	0.029	47.753	0.000	0.000	0.000	0.000	0.000	0.000
459	A	655	THR	0	-0.060	-0.023	50.392	0.000	0.000	0.000	0.000	0.000	0.000
460	A	656	VAL	0	0.047	0.020	44.731	0.000	0.000	0.000	0.000	0.000	0.000
461	A	657	LEU	0	0.000	0.007	45.934	0.001	0.001	0.000	0.000	0.000	0.000
462	A	658	GLY	0	0.011	0.000	43.391	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	659	VAL	0	-0.039	-0.013	41.013	0.001	0.001	0.000	0.000	0.000	0.000
464	A	660	LEU	0	-0.007	-0.017	40.360	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	661	HIS	0	0.098	0.037	40.963	0.000	0.000	0.000	0.000	0.000	0.000
466	A	662	GLU	-1	-0.702	-0.833	40.182	-0.054	-0.054	0.000	0.000	0.000	0.000
467	A	663	ALA	0	-0.011	-0.004	37.882	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	664	HIS	0	-0.023	-0.063	35.729	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	665	MET	0	0.040	0.033	35.768	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	666	PRO	0	0.006	-0.011	31.554	0.001	0.001	0.000	0.000	0.000	0.000
471	A	667	MET	0	-0.040	-0.023	32.040	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	668	LEU	0	-0.021	-0.001	34.731	0.004	0.004	0.000	0.000	0.000	0.000
473	A	669	SER	0	0.007	0.002	36.658	0.000	0.000	0.000	0.000	0.000	0.000
474	A	670	ARG	1	0.995	0.989	38.769	0.049	0.049	0.000	0.000	0.000	0.000
475	A	671	ASN	0	-0.004	-0.017	37.967	0.001	0.001	0.000	0.000	0.000	0.000
476	A	672	LEU	0	-0.013	0.006	35.704	0.002	0.002	0.000	0.000	0.000	0.000
477	A	673	VAL	0	0.003	-0.002	38.721	0.002	0.002	0.000	0.000	0.000	0.000
478	A	674	TYR	0	0.002	-0.010	42.263	0.004	0.004	0.000	0.000	0.000	0.000
479	A	675	THR	0	0.013	-0.022	38.619	0.001	0.001	0.000	0.000	0.000	0.000
480	A	676	ALA	0	-0.032	-0.010	41.080	0.002	0.002	0.000	0.000	0.000	0.000
481	A	677	LEU	0	0.015	0.004	42.320	0.002	0.002	0.000	0.000	0.000	0.000
482	A	678	THR	0	-0.030	-0.020	44.210	0.002	0.002	0.000	0.000	0.000	0.000
483	A	679	ARG	1	0.820	0.906	40.696	0.040	0.040	0.000	0.000	0.000	0.000
484	A	680	ALA	0	-0.037	-0.010	44.817	0.002	0.002	0.000	0.000	0.000	0.000
485	A	681	ARG	1	0.946	0.985	48.376	0.025	0.025	0.000	0.000	0.000	0.000
486	A	682	ASP	-1	-0.934	-0.972	51.439	-0.022	-0.022	0.000	0.000	0.000	0.000
487	A	683	ARG	1	0.880	0.907	52.517	0.023	0.023	0.000	0.000	0.000	0.000
488	A	684	PHE	0	0.034	0.019	45.066	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	685	PHE	0	-0.010	-0.001	49.582	0.001	0.001	0.000	0.000	0.000	0.000
490	A	686	SER	0	-0.020	-0.020	46.096	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	687	ALA	0	0.012	-0.001	45.959	0.002	0.002	0.000	0.000	0.000	0.000
492	A	688	GLY	0	0.005	-0.007	45.137	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	689	SER	0	0.043	0.007	45.542	0.001	0.001	0.000	0.000	0.000	0.000
494	A	690	ALA	0	0.014	-0.007	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	691	SER	0	-0.021	-0.031	46.146	0.000	0.000	0.000	0.000	0.000	0.000
496	A	692	ALA	0	0.008	0.029	42.857	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	693	TRP	0	0.008	-0.018	43.671	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	694	GLN	0	-0.019	-0.006	45.847	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	695	ILE	0	-0.017	0.003	40.965	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	696	ALA	0	-0.038	-0.017	41.428	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	697	ALA	0	-0.009	-0.007	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	698	ALA	0	0.026	0.016	44.833	0.000	0.000	0.000	0.000	0.000	0.000
503	A	699	ARG	1	0.852	0.945	35.676	0.071	0.071	0.000	0.000	0.000	0.000
504	A	700	GLN	0	-0.022	-0.015	40.415	0.001	0.001	0.000	0.000	0.000	0.000
505	A	701	ARG	1	0.931	0.973	35.129	0.064	0.064	0.000	0.000	0.000	0.000
506	A	702	GLU	-1	-0.920	-0.963	32.066	-0.085	-0.085	0.000	0.000	0.000	0.000
507	A	703	ALA	0	-0.020	-0.007	34.171	0.001	0.001	0.000	0.000	0.000	0.000
508	A	704	ARG	1	0.821	0.894	29.739	0.087	0.087	0.000	0.000	0.000	0.000
509	A	705	ASN	0	-0.009	-0.016	27.444	0.012	0.012	0.000	0.000	0.000	0.000
510	A	706	THR	0	-0.024	-0.023	29.283	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	707	ALA	0	0.043	0.026	31.310	0.003	0.003	0.000	0.000	0.000	0.000
512	A	708	LEU	0	-0.015	0.010	33.040	0.005	0.005	0.000	0.000	0.000	0.000
513	A	709	LEU	0	0.030	0.008	34.341	0.004	0.004	0.000	0.000	0.000	0.000
514	A	710	GLU	-1	-0.876	-0.947	35.926	-0.054	-0.054	0.000	0.000	0.000	0.000
515	A	711	ARG	1	0.802	0.877	30.061	0.071	0.071	0.000	0.000	0.000	0.000
516	A	712	ILE	0	-0.036	-0.012	36.528	0.003	0.003	0.000	0.000	0.000	0.000
517	A	713	ARG	1	0.963	0.967	39.200	0.044	0.044	0.000	0.000	0.000	0.000
518	A	714	ALA	0	0.003	0.009	38.664	0.002	0.002	0.000	0.000	0.000	0.000
519	A	715	HIS	0	-0.045	-0.028	35.826	0.004	0.004	0.000	0.000	0.000	0.000
520	A	716	LEU	0	-0.055	-0.024	41.085	0.002	0.002	0.000	0.000	0.000	0.000
521	A	717	GLU	-1	-0.956	-0.953	44.590	-0.026	-0.026	0.000	0.000	0.000	0.000
522	A	718	HIS	0	-0.009	-0.007	44.526	0.002	0.002	0.000	0.000	0.000	0.000
523	A	719	HIS	0	-0.056	-0.031	40.888	0.000	0.000	0.000	0.000	0.000	0.000
524	A	720	HIS	0	-0.004	0.004	45.938	0.001	0.001	0.000	0.000	0.000	0.000
525	A	721	NME	0	0.004	0.012	48.149	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:192:ACE )