FMO DATABASE

FMODB ID: 167ZZ

Calculation Name: 5XGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XGC

Chain ID: A

ChEMBL ID:

UniProt ID: P52306

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	473
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7925450.946966
FMO2-HF: Nuclear repulsion	7740658.989164
FMO2-HF: Total energy	-184791.957802
FMO2-MP2: Total energy	-185321.95471

3D Structure

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:79:GLU)

Summations of interaction energy for fragment #1(A:79:GLU)

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.
54.799	57.619	0.429	-1.325	-1.924	-0.005

Interaction energy analysis for fragmet #1(A:79:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.975

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	81	MET	0	0.010	0.006	2.785	0.272	2.995	0.430	-1.321	-1.833	-0.005
4	A	82	ARG	1	0.935	0.959	5.198	-33.075	-32.978	-0.001	-0.004	-0.091	0.000
5	A	83	ILE	0	0.009	0.003	8.208	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	84	PRO	0	-0.020	0.001	11.211	-0.633	-0.633	0.000	0.000	0.000	0.000
7	A	85	CYS	0	-0.006	-0.012	14.231	-0.143	-0.143	0.000	0.000	0.000	0.000
8	A	86	VAL	0	0.042	0.023	17.367	0.411	0.411	0.000	0.000	0.000	0.000
9	A	87	ASP	-1	-0.842	-0.933	16.299	16.361	16.361	0.000	0.000	0.000	0.000
10	A	88	ALA	0	0.042	0.012	19.603	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	89	GLY	0	-0.005	0.015	16.037	-0.336	-0.336	0.000	0.000	0.000	0.000
12	A	90	LEU	0	-0.006	0.000	16.334	0.088	0.088	0.000	0.000	0.000	0.000
13	A	91	ILE	0	0.030	0.007	18.097	-0.418	-0.418	0.000	0.000	0.000	0.000
14	A	92	SER	0	-0.003	-0.015	19.685	-0.606	-0.606	0.000	0.000	0.000	0.000
15	A	93	PRO	0	-0.046	-0.026	17.846	-0.544	-0.544	0.000	0.000	0.000	0.000
16	A	94	LEU	0	0.031	0.014	20.848	-0.403	-0.403	0.000	0.000	0.000	0.000
17	A	95	VAL	0	0.034	0.018	23.614	-0.506	-0.506	0.000	0.000	0.000	0.000
18	A	96	GLN	0	-0.043	-0.023	21.274	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	97	LEU	0	0.002	0.007	23.237	-0.321	-0.321	0.000	0.000	0.000	0.000
20	A	98	LEU	0	0.008	0.009	26.911	-0.359	-0.359	0.000	0.000	0.000	0.000
21	A	99	ASN	0	-0.095	-0.039	28.574	-0.368	-0.368	0.000	0.000	0.000	0.000
22	A	100	SER	0	0.014	0.021	29.038	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	101	LYS	1	0.974	0.966	31.120	-8.795	-8.795	0.000	0.000	0.000	0.000
24	A	102	ASP	-1	-0.898	-0.951	30.437	8.937	8.937	0.000	0.000	0.000	0.000
25	A	103	GLN	0	0.061	-0.002	32.061	0.023	0.023	0.000	0.000	0.000	0.000
26	A	104	GLU	-1	-0.831	-0.892	29.116	9.426	9.426	0.000	0.000	0.000	0.000
27	A	105	VAL	0	-0.017	-0.006	26.871	0.197	0.197	0.000	0.000	0.000	0.000
28	A	106	LEU	0	-0.039	-0.016	28.624	0.227	0.227	0.000	0.000	0.000	0.000
29	A	107	LEU	0	0.017	0.012	31.240	0.038	0.038	0.000	0.000	0.000	0.000
30	A	108	GLN	0	-0.115	-0.061	25.055	0.468	0.468	0.000	0.000	0.000	0.000
31	A	109	THR	0	-0.038	-0.027	26.378	0.236	0.236	0.000	0.000	0.000	0.000
32	A	110	GLY	0	0.030	0.002	27.332	0.108	0.108	0.000	0.000	0.000	0.000
33	A	111	ARG	1	1.006	0.999	28.489	-9.689	-9.689	0.000	0.000	0.000	0.000
34	A	112	ALA	0	-0.025	-0.001	24.918	0.059	0.059	0.000	0.000	0.000	0.000
35	A	113	LEU	0	0.016	0.008	25.480	0.140	0.140	0.000	0.000	0.000	0.000
36	A	114	GLY	0	0.035	0.044	27.919	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	115	ASN	0	-0.067	-0.042	25.735	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	116	ILE	0	-0.063	-0.008	23.850	0.244	0.244	0.000	0.000	0.000	0.000
39	A	117	CYS	0	0.036	0.024	26.588	-0.414	-0.414	0.000	0.000	0.000	0.000
40	A	118	TYR	0	-0.079	-0.079	26.633	0.520	0.520	0.000	0.000	0.000	0.000
41	A	119	ASP	-1	-0.832	-0.925	26.546	10.910	10.910	0.000	0.000	0.000	0.000
42	A	120	SER	0	-0.017	-0.002	24.147	-0.198	-0.198	0.000	0.000	0.000	0.000
43	A	121	HIS	0	0.083	0.015	26.734	0.101	0.101	0.000	0.000	0.000	0.000
44	A	122	SER	0	-0.028	-0.019	23.358	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	123	LEU	0	0.023	0.019	22.511	0.134	0.134	0.000	0.000	0.000	0.000
46	A	124	GLN	0	0.050	0.038	25.590	-0.325	-0.325	0.000	0.000	0.000	0.000
47	A	125	ALA	0	0.005	0.017	27.312	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	126	GLN	0	-0.051	-0.040	23.313	0.129	0.129	0.000	0.000	0.000	0.000
49	A	127	LEU	0	0.010	0.014	26.720	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	128	ILE	0	-0.043	-0.025	29.030	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	129	ASN	0	-0.036	-0.032	28.265	-0.424	-0.424	0.000	0.000	0.000	0.000
52	A	130	MET	0	-0.070	-0.020	24.081	0.105	0.105	0.000	0.000	0.000	0.000
53	A	131	GLY	0	0.026	0.024	28.898	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	132	VAL	0	0.039	0.016	28.652	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	133	ILE	0	0.058	0.038	31.664	-0.133	-0.133	0.000	0.000	0.000	0.000
56	A	134	PRO	0	0.056	0.028	34.763	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	135	THR	0	-0.096	-0.048	32.217	-0.223	-0.223	0.000	0.000	0.000	0.000
58	A	136	LEU	0	0.030	-0.002	32.474	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	137	VAL	0	0.020	0.023	35.851	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	138	LYS	1	0.917	0.963	35.405	-8.330	-8.330	0.000	0.000	0.000	0.000
61	A	139	LEU	0	-0.060	-0.029	33.571	-0.171	-0.171	0.000	0.000	0.000	0.000
62	A	140	LEU	0	0.033	0.017	38.218	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	141	GLY	0	0.034	0.020	40.823	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	142	ILE	0	-0.090	-0.044	39.090	-0.131	-0.131	0.000	0.000	0.000	0.000
65	A	143	HIS	0	-0.029	-0.021	37.239	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	144	CYS	0	0.010	0.024	41.760	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	145	GLN	0	-0.062	-0.036	43.465	0.002	0.002	0.000	0.000	0.000	0.000
68	A	146	ASN	0	0.003	0.017	38.879	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	147	ALA	0	0.036	0.000	41.809	0.091	0.091	0.000	0.000	0.000	0.000
70	A	148	ALA	0	0.057	0.033	37.438	0.053	0.053	0.000	0.000	0.000	0.000
71	A	149	LEU	0	-0.003	-0.013	35.111	0.147	0.147	0.000	0.000	0.000	0.000
72	A	150	THR	0	0.008	-0.001	37.978	0.065	0.065	0.000	0.000	0.000	0.000
73	A	151	GLU	-1	-0.950	-0.968	38.464	7.467	7.467	0.000	0.000	0.000	0.000
74	A	152	MET	0	-0.046	0.005	33.583	0.157	0.157	0.000	0.000	0.000	0.000
75	A	153	CYS	0	-0.043	-0.019	35.953	0.170	0.170	0.000	0.000	0.000	0.000
76	A	154	LEU	0	-0.003	0.005	37.515	0.029	0.029	0.000	0.000	0.000	0.000
77	A	155	VAL	0	0.040	0.027	34.962	0.020	0.020	0.000	0.000	0.000	0.000
78	A	156	ALA	0	-0.011	-0.013	33.840	0.124	0.124	0.000	0.000	0.000	0.000
79	A	157	PHE	0	-0.044	-0.051	35.076	0.081	0.081	0.000	0.000	0.000	0.000
80	A	158	GLY	0	0.036	0.024	37.884	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	159	ASN	0	-0.008	0.002	33.195	-0.187	-0.187	0.000	0.000	0.000	0.000
82	A	160	LEU	0	-0.023	-0.019	31.697	0.076	0.076	0.000	0.000	0.000	0.000
83	A	161	ALA	0	-0.007	0.023	35.255	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	162	GLU	-1	-0.954	-0.964	35.656	8.368	8.368	0.000	0.000	0.000	0.000
85	A	163	LEU	0	-0.021	-0.004	32.409	0.005	0.005	0.000	0.000	0.000	0.000
86	A	164	GLU	-1	-0.911	-0.962	36.895	7.308	7.308	0.000	0.000	0.000	0.000
87	A	165	SER	0	-0.002	-0.004	34.375	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	166	SER	0	-0.018	-0.060	35.501	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	167	LYS	1	0.847	0.925	37.033	-7.447	-7.447	0.000	0.000	0.000	0.000
90	A	168	GLU	-1	-0.950	-0.967	39.789	7.432	7.432	0.000	0.000	0.000	0.000
91	A	169	GLN	0	-0.023	-0.013	35.863	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	170	PHE	0	0.021	-0.004	37.695	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	171	ALA	0	-0.009	0.029	40.953	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	172	SER	0	-0.006	0.013	41.405	-0.184	-0.184	0.000	0.000	0.000	0.000
95	A	173	THR	0	-0.095	-0.064	39.751	0.032	0.032	0.000	0.000	0.000	0.000
96	A	174	ASN	0	0.030	0.003	42.980	-0.159	-0.159	0.000	0.000	0.000	0.000
97	A	175	ILE	0	0.005	0.005	41.713	-0.111	-0.111	0.000	0.000	0.000	0.000
98	A	176	ALA	0	0.051	0.030	44.381	-0.057	-0.057	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.874	-0.953	47.895	5.830	5.830	0.000	0.000	0.000	0.000
100	A	178	GLU	-1	-0.981	-1.000	44.182	6.500	6.500	0.000	0.000	0.000	0.000
101	A	179	LEU	0	0.030	0.004	43.726	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	180	VAL	0	0.002	0.017	47.458	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	181	LYS	1	0.914	0.962	49.706	-6.086	-6.086	0.000	0.000	0.000	0.000
104	A	182	LEU	0	-0.048	-0.019	45.139	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	183	PHE	0	0.038	0.004	49.308	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	184	LYS	1	0.895	0.926	51.314	-5.534	-5.534	0.000	0.000	0.000	0.000
107	A	185	LYS	1	0.889	0.951	48.860	-6.204	-6.204	0.000	0.000	0.000	0.000
108	A	186	GLN	0	-0.025	0.006	48.733	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	187	ILE	0	-0.031	-0.019	52.634	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	188	GLU	-1	-0.926	-0.955	50.392	5.975	5.975	0.000	0.000	0.000	0.000
111	A	189	HIS	1	0.931	0.967	51.740	-5.756	-5.756	0.000	0.000	0.000	0.000
112	A	190	ASP	-1	-0.815	-0.905	47.733	6.252	6.252	0.000	0.000	0.000	0.000
113	A	191	LYS	1	0.912	0.966	44.244	-6.587	-6.587	0.000	0.000	0.000	0.000
114	A	192	ARG	1	0.864	0.916	47.900	-5.529	-5.529	0.000	0.000	0.000	0.000
115	A	193	GLU	-1	-0.928	-0.954	47.565	6.327	6.327	0.000	0.000	0.000	0.000
116	A	194	MET	0	0.054	0.023	42.893	0.137	0.137	0.000	0.000	0.000	0.000
117	A	195	ILE	0	-0.063	-0.023	44.761	0.108	0.108	0.000	0.000	0.000	0.000
118	A	196	PHE	0	0.001	-0.014	46.774	0.000	0.000	0.000	0.000	0.000	0.000
119	A	197	GLU	-1	-0.908	-0.949	44.042	6.809	6.809	0.000	0.000	0.000	0.000
120	A	198	VAL	0	-0.036	-0.006	41.610	0.157	0.157	0.000	0.000	0.000	0.000
121	A	199	LEU	0	-0.058	-0.052	43.898	0.007	0.007	0.000	0.000	0.000	0.000
122	A	200	ALA	0	-0.001	0.005	47.079	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	201	PRO	0	0.073	0.042	42.381	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	202	LEU	0	0.009	0.000	41.189	0.020	0.020	0.000	0.000	0.000	0.000
125	A	203	ALA	0	-0.012	-0.003	44.626	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	204	GLU	-1	-0.916	-0.971	44.704	6.764	6.764	0.000	0.000	0.000	0.000
127	A	205	ASN	0	-0.007	0.002	44.208	-0.151	-0.151	0.000	0.000	0.000	0.000
128	A	206	ASP	-1	-0.787	-0.904	46.784	6.048	6.048	0.000	0.000	0.000	0.000
129	A	207	ALA	0	-0.002	0.002	47.512	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	208	ILE	0	-0.007	0.011	44.286	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	209	LYS	1	0.807	0.916	48.342	-6.257	-6.257	0.000	0.000	0.000	0.000
132	A	210	LEU	0	-0.023	-0.010	51.678	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	211	GLN	0	-0.027	-0.037	47.189	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	212	LEU	0	-0.006	-0.001	48.886	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	213	VAL	0	-0.079	-0.035	52.339	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	214	GLU	-1	-0.942	-0.973	54.428	5.265	5.265	0.000	0.000	0.000	0.000
137	A	215	ALA	0	-0.013	0.007	52.344	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	216	GLY	0	0.020	0.012	54.434	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	217	LEU	0	-0.039	-0.023	52.046	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	218	VAL	0	0.042	0.002	55.605	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	219	GLU	-1	-0.894	-0.943	58.661	5.111	5.111	0.000	0.000	0.000	0.000
142	A	220	CYS	0	0.010	0.022	55.569	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	221	LEU	0	0.039	0.021	54.828	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.064	-0.042	58.781	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	223	GLU	-1	-0.978	-0.983	61.694	4.903	4.903	0.000	0.000	0.000	0.000
146	A	224	ILE	0	-0.005	0.004	56.755	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	225	VAL	0	-0.009	-0.006	61.001	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	226	GLN	0	-0.037	-0.046	63.028	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	227	GLN	0	-0.041	-0.011	62.689	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	228	LYS	1	0.835	0.934	58.731	-5.204	-5.204	0.000	0.000	0.000	0.000
151	A	229	VAL	0	-0.019	-0.007	64.196	0.016	0.016	0.000	0.000	0.000	0.000
152	A	230	ASP	-1	-0.981	-0.989	66.905	4.415	4.415	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.097	-0.085	64.134	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	232	ASP	-1	-0.895	-0.956	65.323	4.663	4.663	0.000	0.000	0.000	0.000
155	A	233	LYS	1	0.869	0.943	61.414	-4.859	-4.859	0.000	0.000	0.000	0.000
156	A	234	GLU	-1	-0.873	-0.934	56.989	5.480	5.480	0.000	0.000	0.000	0.000
157	A	235	ASP	-1	-0.868	-0.952	55.475	5.644	5.644	0.000	0.000	0.000	0.000
158	A	236	ASP	-1	-0.859	-0.888	57.518	5.086	5.086	0.000	0.000	0.000	0.000
159	A	237	ILE	0	0.040	0.009	59.658	0.013	0.013	0.000	0.000	0.000	0.000
160	A	238	THR	0	-0.012	-0.001	54.904	0.045	0.045	0.000	0.000	0.000	0.000
161	A	239	GLU	-1	-0.858	-0.951	55.055	5.614	5.614	0.000	0.000	0.000	0.000
162	A	240	LEU	0	-0.025	0.009	56.827	0.016	0.016	0.000	0.000	0.000	0.000
163	A	241	LYS	1	0.884	0.971	55.963	-5.517	-5.517	0.000	0.000	0.000	0.000
164	A	242	THR	0	0.007	0.004	51.850	0.042	0.042	0.000	0.000	0.000	0.000
165	A	243	GLY	0	0.013	0.007	54.845	0.048	0.048	0.000	0.000	0.000	0.000
166	A	244	SER	0	-0.042	-0.058	56.743	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	245	ASP	-1	-0.812	-0.911	54.774	5.517	5.517	0.000	0.000	0.000	0.000
168	A	246	LEU	0	-0.015	0.004	51.320	0.037	0.037	0.000	0.000	0.000	0.000
169	A	247	MET	0	-0.016	-0.013	54.414	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	248	VAL	0	-0.013	-0.014	57.024	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	249	LEU	0	0.013	0.017	49.620	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	250	LEU	0	0.001	0.001	52.914	0.023	0.023	0.000	0.000	0.000	0.000
173	A	251	LEU	0	-0.037	0.004	55.196	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	252	LEU	0	-0.020	-0.016	52.932	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	253	GLY	0	0.058	0.049	54.035	0.040	0.040	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.842	-0.923	54.608	5.397	5.397	0.000	0.000	0.000	0.000
177	A	255	GLU	-1	-0.919	-0.964	54.289	5.618	5.618	0.000	0.000	0.000	0.000
178	A	256	SER	0	-0.010	-0.032	54.955	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	257	MET	0	-0.049	0.016	56.953	-0.140	-0.140	0.000	0.000	0.000	0.000
180	A	258	GLN	0	0.046	0.004	59.686	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	259	LYS	1	0.907	0.957	59.093	-5.203	-5.203	0.000	0.000	0.000	0.000
182	A	260	LEU	0	-0.004	-0.008	58.516	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	261	PHE	0	-0.017	-0.003	62.434	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	262	GLU	-1	-0.936	-0.965	64.972	4.588	4.588	0.000	0.000	0.000	0.000
185	A	263	GLY	0	-0.055	-0.044	66.723	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	264	GLY	0	0.027	0.007	68.973	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	265	LYS	1	0.874	0.940	70.148	-4.527	-4.527	0.000	0.000	0.000	0.000
188	A	266	GLY	0	0.041	0.046	66.809	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	267	SER	0	0.014	-0.019	65.454	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	268	VAL	0	0.029	0.020	61.910	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	269	PHE	0	0.052	0.023	65.329	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	270	GLN	0	0.007	-0.015	67.895	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	271	ARG	1	0.902	0.973	66.354	-4.710	-4.710	0.000	0.000	0.000	0.000
194	A	272	VAL	0	0.071	0.037	65.371	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	273	LEU	0	-0.026	-0.006	68.393	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	274	SER	0	-0.049	-0.037	71.308	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	275	TRP	0	-0.025	-0.019	62.491	0.000	0.000	0.000	0.000	0.000	0.000
198	A	276	ILE	0	0.015	0.025	69.110	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	277	PRO	0	-0.026	-0.022	70.944	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	278	SER	0	-0.024	0.013	70.157	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	279	ASN	0	0.078	0.030	72.437	0.019	0.019	0.000	0.000	0.000	0.000
202	A	280	ASN	0	0.069	0.043	65.517	0.070	0.070	0.000	0.000	0.000	0.000
203	A	281	HIS	0	0.079	0.018	66.297	0.074	0.074	0.000	0.000	0.000	0.000
204	A	282	GLN	0	-0.004	-0.002	59.160	0.010	0.010	0.000	0.000	0.000	0.000
205	A	283	LEU	0	0.040	0.009	63.447	0.041	0.041	0.000	0.000	0.000	0.000
206	A	284	GLN	0	-0.027	-0.015	65.640	0.021	0.021	0.000	0.000	0.000	0.000
207	A	285	LEU	0	-0.020	-0.002	60.381	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	286	ALA	0	0.023	0.005	61.688	0.019	0.019	0.000	0.000	0.000	0.000
209	A	287	GLY	0	0.023	-0.002	62.784	0.017	0.017	0.000	0.000	0.000	0.000
210	A	288	ALA	0	0.021	-0.001	65.992	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	289	LEU	0	0.009	-0.007	59.432	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	290	ALA	0	0.000	0.010	62.299	0.046	0.046	0.000	0.000	0.000	0.000
213	A	291	ILE	0	0.003	0.002	63.346	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	292	ALA	0	-0.008	-0.015	63.065	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	293	ASN	0	-0.048	-0.019	59.208	0.032	0.032	0.000	0.000	0.000	0.000
216	A	294	PHE	0	0.080	0.021	61.750	0.028	0.028	0.000	0.000	0.000	0.000
217	A	295	ALA	0	-0.052	-0.029	64.218	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	296	ARG	1	0.804	0.881	57.800	-5.369	-5.369	0.000	0.000	0.000	0.000
219	A	297	ASN	0	0.012	0.010	63.000	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	298	ASP	-1	-0.833	-0.923	65.541	4.518	4.518	0.000	0.000	0.000	0.000
221	A	299	ALA	0	-0.002	-0.004	68.763	-0.060	-0.060	0.000	0.000	0.000	0.000
222	A	300	ASN	0	0.032	0.027	64.702	-0.108	-0.108	0.000	0.000	0.000	0.000
223	A	301	CYS	0	-0.045	-0.005	67.891	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	302	ILE	0	-0.027	-0.006	70.388	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	303	HIS	0	0.001	0.037	71.803	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	304	MET	0	-0.008	-0.002	67.486	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	305	VAL	0	-0.027	-0.017	72.977	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	306	ASP	-1	-0.878	-0.922	75.565	3.997	3.997	0.000	0.000	0.000	0.000
229	A	307	ASN	0	-0.124	-0.067	75.410	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	308	GLY	0	0.036	0.031	77.439	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	309	ILE	0	-0.022	-0.019	71.239	0.003	0.003	0.000	0.000	0.000	0.000
232	A	310	VAL	0	0.010	-0.013	74.380	0.034	0.034	0.000	0.000	0.000	0.000
233	A	311	GLU	-1	-0.855	-0.926	75.712	3.979	3.979	0.000	0.000	0.000	0.000
234	A	312	LYS	1	0.942	0.984	74.435	-4.139	-4.139	0.000	0.000	0.000	0.000
235	A	313	LEU	0	-0.043	-0.021	69.858	0.036	0.036	0.000	0.000	0.000	0.000
236	A	314	MET	0	-0.009	0.017	73.602	0.028	0.028	0.000	0.000	0.000	0.000
237	A	315	ASP	-1	-0.836	-0.908	76.533	4.012	4.012	0.000	0.000	0.000	0.000
238	A	316	LEU	0	-0.143	-0.076	69.373	0.010	0.010	0.000	0.000	0.000	0.000
239	A	317	LEU	0	-0.027	-0.030	71.044	0.028	0.028	0.000	0.000	0.000	0.000
240	A	318	ASP	-1	-0.856	-0.936	74.071	4.031	4.031	0.000	0.000	0.000	0.000
241	A	319	ARG	1	0.788	0.908	73.347	-4.279	-4.279	0.000	0.000	0.000	0.000
242	A	320	HIS	0	0.009	0.012	69.443	0.048	0.048	0.000	0.000	0.000	0.000
243	A	321	VAL	0	0.000	-0.001	73.225	0.042	0.042	0.000	0.000	0.000	0.000
244	A	322	GLU	-1	-0.972	-0.970	75.361	4.215	4.215	0.000	0.000	0.000	0.000
245	A	323	ASP	-1	-0.955	-0.989	73.342	4.262	4.262	0.000	0.000	0.000	0.000
246	A	324	GLY	0	-0.013	0.009	71.375	0.032	0.032	0.000	0.000	0.000	0.000
247	A	325	ASN	0	-0.007	-0.013	64.618	0.105	0.105	0.000	0.000	0.000	0.000
248	A	326	VAL	0	0.044	0.014	63.996	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	327	THR	0	0.012	0.002	61.052	0.033	0.033	0.000	0.000	0.000	0.000
250	A	328	VAL	0	-0.007	0.002	63.527	0.029	0.029	0.000	0.000	0.000	0.000
251	A	329	GLN	0	-0.017	-0.017	66.400	0.031	0.031	0.000	0.000	0.000	0.000
252	A	330	HIS	0	0.006	0.003	60.646	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	331	ALA	0	0.010	0.037	63.372	0.006	0.006	0.000	0.000	0.000	0.000
254	A	332	ALA	0	0.040	0.017	64.735	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	333	LEU	0	0.007	-0.004	67.876	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	334	SER	0	-0.077	-0.069	63.599	0.019	0.019	0.000	0.000	0.000	0.000
257	A	335	ALA	0	-0.012	-0.003	65.674	0.011	0.011	0.000	0.000	0.000	0.000
258	A	336	LEU	0	0.012	0.011	67.260	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	337	ARG	1	0.932	0.976	64.366	-4.880	-4.880	0.000	0.000	0.000	0.000
260	A	338	ASN	0	-0.061	-0.045	62.731	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	339	LEU	0	0.030	0.011	67.109	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	340	ALA	0	0.030	0.011	70.411	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	341	ILE	0	-0.036	-0.009	66.231	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	342	PRO	0	0.043	0.025	69.921	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	343	VAL	0	0.030	0.001	72.366	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	344	ILE	0	-0.015	-0.013	75.640	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	345	ASN	0	0.016	-0.013	72.636	-0.104	-0.104	0.000	0.000	0.000	0.000
268	A	346	LYS	1	0.811	0.926	72.483	-4.377	-4.377	0.000	0.000	0.000	0.000
269	A	347	ALA	0	0.036	0.010	77.445	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	348	LYS	1	0.870	0.932	78.449	-4.038	-4.038	0.000	0.000	0.000	0.000
271	A	349	MET	0	-0.009	0.006	73.072	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	350	LEU	0	-0.058	-0.036	78.746	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	351	SER	0	-0.029	-0.017	81.119	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	352	ALA	0	-0.009	0.005	80.365	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	353	GLY	0	0.047	0.037	82.411	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	354	VAL	0	0.002	-0.021	75.695	0.021	0.021	0.000	0.000	0.000	0.000
277	A	355	THR	0	-0.015	-0.030	77.783	0.061	0.061	0.000	0.000	0.000	0.000
278	A	356	GLU	-1	-0.954	-0.969	79.077	3.812	3.812	0.000	0.000	0.000	0.000
279	A	357	ALA	0	0.041	0.025	77.236	0.008	0.008	0.000	0.000	0.000	0.000
280	A	358	VAL	0	0.002	-0.007	73.546	0.045	0.045	0.000	0.000	0.000	0.000
281	A	359	LEU	0	-0.016	-0.019	75.156	0.042	0.042	0.000	0.000	0.000	0.000
282	A	360	LYS	1	0.894	0.967	77.468	-3.953	-3.953	0.000	0.000	0.000	0.000
283	A	361	PHE	0	-0.018	-0.010	72.192	0.026	0.026	0.000	0.000	0.000	0.000
284	A	362	LEU	0	-0.007	-0.001	73.045	0.060	0.060	0.000	0.000	0.000	0.000
285	A	363	LYS	1	0.962	0.993	74.213	-4.089	-4.089	0.000	0.000	0.000	0.000
286	A	364	SER	0	0.018	0.022	68.977	0.039	0.039	0.000	0.000	0.000	0.000
287	A	365	GLU	-1	-0.840	-0.919	68.769	4.462	4.462	0.000	0.000	0.000	0.000
288	A	366	MET	0	-0.009	-0.005	63.952	0.077	0.077	0.000	0.000	0.000	0.000
289	A	367	PRO	0	0.073	0.032	62.544	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	368	PRO	0	0.011	0.006	60.889	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	369	VAL	0	0.011	0.009	63.301	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	370	GLN	0	-0.006	-0.017	66.821	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	371	PHE	0	-0.015	-0.007	61.709	-0.036	-0.036	0.000	0.000	0.000	0.000
294	A	372	LYS	1	0.951	0.980	61.632	-5.081	-5.081	0.000	0.000	0.000	0.000
295	A	373	LEU	0	0.013	0.027	66.862	-0.050	-0.050	0.000	0.000	0.000	0.000
296	A	374	LEU	0	-0.003	-0.008	68.284	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	375	GLY	0	0.019	0.008	67.758	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	376	THR	0	-0.037	-0.034	68.754	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	377	LEU	0	0.014	0.005	71.142	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	378	ARG	1	0.888	0.949	66.401	-4.721	-4.721	0.000	0.000	0.000	0.000
301	A	379	MET	0	-0.073	-0.024	68.719	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	380	LEU	0	0.036	0.018	72.225	-0.041	-0.041	0.000	0.000	0.000	0.000
303	A	381	ILE	0	-0.012	-0.004	75.669	-0.062	-0.062	0.000	0.000	0.000	0.000
304	A	382	ASP	-1	-0.970	-0.979	72.956	4.316	4.316	0.000	0.000	0.000	0.000
305	A	383	ALA	0	-0.028	-0.033	75.614	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	384	GLN	0	-0.023	0.009	78.749	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	385	ALA	0	0.036	0.010	81.133	0.006	0.006	0.000	0.000	0.000	0.000
308	A	386	GLU	-1	-0.875	-0.933	83.695	3.633	3.633	0.000	0.000	0.000	0.000
309	A	387	ALA	0	-0.004	0.003	81.065	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	388	ALA	0	-0.022	-0.030	80.439	0.016	0.016	0.000	0.000	0.000	0.000
311	A	389	GLU	-1	-0.900	-0.956	81.505	3.613	3.613	0.000	0.000	0.000	0.000
312	A	390	GLN	0	-0.033	-0.026	84.723	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	391	LEU	0	-0.023	-0.018	78.263	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	392	GLY	0	0.036	0.008	81.544	0.020	0.020	0.000	0.000	0.000	0.000
315	A	393	LYS	1	0.903	0.951	82.484	-3.597	-3.597	0.000	0.000	0.000	0.000
316	A	394	ASN	0	-0.024	0.012	82.360	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	395	VAL	0	0.090	0.026	82.533	0.048	0.048	0.000	0.000	0.000	0.000
318	A	396	LYS	1	0.972	1.006	78.841	-3.994	-3.994	0.000	0.000	0.000	0.000
319	A	397	LEU	0	-0.020	-0.009	77.626	0.059	0.059	0.000	0.000	0.000	0.000
320	A	398	VAL	0	0.017	-0.004	77.827	0.066	0.066	0.000	0.000	0.000	0.000
321	A	399	GLU	-1	-0.934	-0.973	78.264	3.910	3.910	0.000	0.000	0.000	0.000
322	A	400	ARG	1	0.768	0.890	72.838	-4.306	-4.306	0.000	0.000	0.000	0.000
323	A	401	LEU	0	-0.005	-0.005	73.507	0.064	0.064	0.000	0.000	0.000	0.000
324	A	402	VAL	0	-0.015	-0.011	73.438	0.070	0.070	0.000	0.000	0.000	0.000
325	A	403	GLU	-1	-0.878	-0.932	73.102	4.310	4.310	0.000	0.000	0.000	0.000
326	A	404	TRP	0	-0.015	-0.028	69.767	0.058	0.058	0.000	0.000	0.000	0.000
327	A	405	CYS	0	-0.142	-0.060	69.065	0.074	0.074	0.000	0.000	0.000	0.000
328	A	406	GLU	-1	-0.904	-0.955	69.364	4.370	4.370	0.000	0.000	0.000	0.000
329	A	407	ALA	0	-0.019	0.001	66.588	0.038	0.038	0.000	0.000	0.000	0.000
330	A	408	LYS	1	0.940	0.947	63.504	-4.881	-4.881	0.000	0.000	0.000	0.000
331	A	409	ASP	-1	-0.896	-0.942	60.768	5.206	5.206	0.000	0.000	0.000	0.000
332	A	410	HIS	0	-0.008	0.003	60.243	0.139	0.139	0.000	0.000	0.000	0.000
333	A	411	ALA	0	0.044	0.016	59.535	-0.078	-0.078	0.000	0.000	0.000	0.000
334	A	412	GLY	0	0.014	0.005	60.997	-0.059	-0.059	0.000	0.000	0.000	0.000
335	A	413	VAL	0	0.019	0.006	62.294	-0.054	-0.054	0.000	0.000	0.000	0.000
336	A	414	MET	0	0.036	0.043	63.347	-0.092	-0.092	0.000	0.000	0.000	0.000
337	A	415	GLY	0	-0.019	-0.016	64.876	-0.072	-0.072	0.000	0.000	0.000	0.000
338	A	416	GLU	-1	-0.859	-0.947	65.775	4.751	4.751	0.000	0.000	0.000	0.000
339	A	417	SER	0	0.014	0.007	67.612	-0.096	-0.096	0.000	0.000	0.000	0.000
340	A	418	ASN	0	0.043	0.005	67.935	-0.133	-0.133	0.000	0.000	0.000	0.000
341	A	419	ARG	1	0.801	0.868	65.067	-4.827	-4.827	0.000	0.000	0.000	0.000
342	A	420	LEU	0	-0.030	0.001	70.688	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	421	LEU	0	0.039	0.014	73.306	-0.076	-0.076	0.000	0.000	0.000	0.000
344	A	422	SER	0	0.023	-0.005	73.317	-0.066	-0.066	0.000	0.000	0.000	0.000
345	A	423	ALA	0	-0.053	-0.032	73.782	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	424	LEU	0	0.031	0.010	75.738	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	425	ILE	0	0.030	0.033	78.625	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	426	ARG	1	0.880	0.948	72.942	-4.365	-4.365	0.000	0.000	0.000	0.000
349	A	427	HIS	1	0.839	0.923	74.879	-4.206	-4.206	0.000	0.000	0.000	0.000
350	A	428	SER	0	0.020	0.011	80.286	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	429	LYS	1	0.864	0.940	81.303	-3.956	-3.956	0.000	0.000	0.000	0.000
352	A	430	SER	0	0.058	0.045	84.687	-0.049	-0.049	0.000	0.000	0.000	0.000
353	A	431	LYS	1	0.938	0.939	86.278	-3.463	-3.463	0.000	0.000	0.000	0.000
354	A	432	ASP	-1	-0.895	-0.937	88.184	3.529	3.529	0.000	0.000	0.000	0.000
355	A	433	VAL	0	-0.025	0.007	82.610	0.017	0.017	0.000	0.000	0.000	0.000
356	A	434	ILE	0	-0.002	0.002	83.374	0.038	0.038	0.000	0.000	0.000	0.000
357	A	435	LYS	1	0.928	0.971	84.540	-3.498	-3.498	0.000	0.000	0.000	0.000
358	A	436	THR	0	-0.013	-0.010	83.719	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	437	ILE	0	0.000	0.002	79.280	0.033	0.033	0.000	0.000	0.000	0.000
360	A	438	VAL	0	-0.033	-0.019	81.574	0.044	0.044	0.000	0.000	0.000	0.000
361	A	439	GLN	0	-0.047	-0.025	83.564	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	440	SER	0	0.014	0.015	80.890	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	441	GLY	0	-0.001	0.014	79.723	0.043	0.043	0.000	0.000	0.000	0.000
364	A	442	GLY	0	0.013	-0.013	77.429	0.059	0.059	0.000	0.000	0.000	0.000
365	A	443	ILE	0	0.017	0.010	76.870	0.060	0.060	0.000	0.000	0.000	0.000
366	A	444	LYS	1	0.955	0.979	74.917	-4.094	-4.094	0.000	0.000	0.000	0.000
367	A	445	HIS	0	0.019	0.025	72.560	0.086	0.086	0.000	0.000	0.000	0.000
368	A	446	LEU	0	0.029	0.023	72.277	0.067	0.067	0.000	0.000	0.000	0.000
369	A	447	VAL	0	-0.016	-0.014	73.324	0.039	0.039	0.000	0.000	0.000	0.000
370	A	448	THR	0	-0.050	-0.033	69.483	0.057	0.057	0.000	0.000	0.000	0.000
371	A	449	MET	0	-0.048	0.016	68.636	0.057	0.057	0.000	0.000	0.000	0.000
372	A	450	ALA	0	0.015	-0.005	68.580	0.061	0.061	0.000	0.000	0.000	0.000
373	A	451	THR	0	-0.102	-0.058	67.016	0.029	0.029	0.000	0.000	0.000	0.000
374	A	452	SER	0	-0.015	-0.005	64.512	0.109	0.109	0.000	0.000	0.000	0.000
375	A	453	GLU	-1	-0.893	-0.958	57.698	5.461	5.461	0.000	0.000	0.000	0.000
376	A	454	HIS	0	-0.005	0.005	58.448	0.024	0.024	0.000	0.000	0.000	0.000
377	A	455	VAL	0	0.055	0.008	62.584	-0.086	-0.086	0.000	0.000	0.000	0.000
378	A	456	ILE	0	-0.031	-0.018	63.055	-0.077	-0.077	0.000	0.000	0.000	0.000
379	A	457	MET	0	-0.008	-0.006	65.020	-0.047	-0.047	0.000	0.000	0.000	0.000
380	A	458	GLN	0	0.050	0.041	64.609	-0.127	-0.127	0.000	0.000	0.000	0.000
381	A	459	ASN	0	0.023	-0.006	68.933	-0.079	-0.079	0.000	0.000	0.000	0.000
382	A	460	GLU	-1	-0.780	-0.875	69.712	4.520	4.520	0.000	0.000	0.000	0.000
383	A	461	ALA	0	0.030	0.031	71.419	-0.082	-0.082	0.000	0.000	0.000	0.000
384	A	462	LEU	0	-0.014	-0.005	72.166	-0.072	-0.072	0.000	0.000	0.000	0.000
385	A	463	VAL	0	-0.006	0.007	75.106	-0.072	-0.072	0.000	0.000	0.000	0.000
386	A	464	ALA	0	-0.020	-0.013	76.377	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	465	LEU	0	0.032	0.006	75.571	-0.060	-0.060	0.000	0.000	0.000	0.000
388	A	466	ALA	0	0.006	-0.002	79.109	-0.057	-0.057	0.000	0.000	0.000	0.000
389	A	467	LEU	0	-0.048	-0.030	80.261	-0.055	-0.055	0.000	0.000	0.000	0.000
390	A	468	ILE	0	0.009	0.014	81.107	-0.052	-0.052	0.000	0.000	0.000	0.000
391	A	469	ALA	0	-0.015	0.000	83.276	-0.048	-0.048	0.000	0.000	0.000	0.000
392	A	470	ALA	0	-0.004	-0.014	85.048	-0.049	-0.049	0.000	0.000	0.000	0.000
393	A	471	LEU	0	-0.070	-0.030	86.009	-0.053	-0.053	0.000	0.000	0.000	0.000
394	A	472	GLU	-1	-0.901	-0.967	87.143	3.496	3.496	0.000	0.000	0.000	0.000
395	A	473	LEU	0	0.058	0.046	85.885	0.023	0.023	0.000	0.000	0.000	0.000
396	A	474	GLY	0	-0.012	0.000	88.042	0.009	0.009	0.000	0.000	0.000	0.000
397	A	475	THR	0	-0.052	-0.032	88.566	0.022	0.022	0.000	0.000	0.000	0.000
398	A	476	ALA	0	0.045	0.027	84.020	0.023	0.023	0.000	0.000	0.000	0.000
399	A	477	GLU	-1	-0.811	-0.900	84.770	3.650	3.650	0.000	0.000	0.000	0.000
400	A	478	LYS	1	1.028	1.019	85.109	-3.684	-3.684	0.000	0.000	0.000	0.000
401	A	479	ASP	-1	-0.922	-0.966	81.291	3.913	3.913	0.000	0.000	0.000	0.000
402	A	480	LEU	0	-0.043	-0.040	80.347	0.069	0.069	0.000	0.000	0.000	0.000
403	A	481	GLU	-1	-0.931	-0.946	80.443	3.827	3.827	0.000	0.000	0.000	0.000
404	A	482	SER	0	-0.074	-0.041	80.249	0.048	0.048	0.000	0.000	0.000	0.000
405	A	483	ALA	0	-0.047	-0.029	76.302	0.054	0.054	0.000	0.000	0.000	0.000
406	A	484	LYS	1	0.905	0.961	75.520	-4.044	-4.044	0.000	0.000	0.000	0.000
407	A	485	LEU	0	0.036	0.026	75.753	0.051	0.051	0.000	0.000	0.000	0.000
408	A	486	VAL	0	0.063	0.029	76.323	0.054	0.054	0.000	0.000	0.000	0.000
409	A	487	GLN	0	0.034	0.027	74.073	0.015	0.015	0.000	0.000	0.000	0.000
410	A	488	ILE	0	-0.068	-0.040	71.090	0.071	0.071	0.000	0.000	0.000	0.000
411	A	489	LEU	0	-0.008	-0.036	72.420	0.059	0.059	0.000	0.000	0.000	0.000
412	A	490	HIS	0	-0.015	0.023	73.245	0.088	0.088	0.000	0.000	0.000	0.000
413	A	491	ARG	1	0.899	0.976	66.365	-4.662	-4.662	0.000	0.000	0.000	0.000
414	A	492	LEU	0	-0.112	-0.055	68.660	0.087	0.087	0.000	0.000	0.000	0.000
415	A	500	PRO	0	0.055	-0.001	64.514	0.005	0.005	0.000	0.000	0.000	0.000
416	A	501	GLU	-1	-0.873	-0.938	65.634	4.707	4.707	0.000	0.000	0.000	0.000
417	A	502	ILE	0	0.049	0.000	67.673	-0.083	-0.083	0.000	0.000	0.000	0.000
418	A	503	LYN	0	-0.056	-0.001	64.325	-0.067	-0.067	0.000	0.000	0.000	0.000
419	A	504	TYR	0	0.059	0.046	70.760	-0.073	-0.073	0.000	0.000	0.000	0.000
420	A	505	ASN	0	-0.036	-0.018	73.480	-0.084	-0.084	0.000	0.000	0.000	0.000
421	A	506	SER	0	-0.018	-0.025	73.421	-0.068	-0.068	0.000	0.000	0.000	0.000
422	A	507	MET	0	0.031	0.027	75.731	-0.071	-0.071	0.000	0.000	0.000	0.000
423	A	508	VAL	0	-0.018	-0.016	78.360	-0.059	-0.059	0.000	0.000	0.000	0.000
424	A	509	LEU	0	-0.036	-0.004	77.051	-0.049	-0.049	0.000	0.000	0.000	0.000
425	A	510	ILE	0	0.056	0.021	78.665	-0.040	-0.040	0.000	0.000	0.000	0.000
426	A	511	CYS	0	-0.050	-0.017	81.444	-0.053	-0.053	0.000	0.000	0.000	0.000
427	A	512	ALA	0	-0.057	-0.022	83.739	-0.052	-0.052	0.000	0.000	0.000	0.000
428	A	513	LEU	0	-0.016	-0.022	80.665	-0.032	-0.032	0.000	0.000	0.000	0.000
429	A	514	MET	0	-0.022	0.001	84.952	-0.037	-0.037	0.000	0.000	0.000	0.000
430	A	515	GLY	0	-0.053	-0.007	87.151	-0.036	-0.036	0.000	0.000	0.000	0.000
431	A	516	SER	0	-0.060	-0.064	87.542	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	517	GLU	-1	-0.964	-0.958	89.508	3.423	3.423	0.000	0.000	0.000	0.000
433	A	518	CYS	0	-0.024	-0.020	87.365	0.005	0.005	0.000	0.000	0.000	0.000
434	A	519	LEU	0	-0.052	-0.017	82.455	0.032	0.032	0.000	0.000	0.000	0.000
435	A	520	HIS	0	0.065	0.035	86.187	0.025	0.025	0.000	0.000	0.000	0.000
436	A	521	LYS	1	0.798	0.920	84.485	-3.672	-3.672	0.000	0.000	0.000	0.000
437	A	522	GLU	-1	-0.768	-0.906	82.824	3.901	3.901	0.000	0.000	0.000	0.000
438	A	523	VAL	0	0.024	0.009	82.945	0.045	0.045	0.000	0.000	0.000	0.000
439	A	524	GLN	0	-0.015	-0.039	83.008	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	525	ASP	-1	-0.890	-0.953	78.056	4.177	4.177	0.000	0.000	0.000	0.000
441	A	526	LEU	0	-0.042	-0.021	78.203	0.050	0.050	0.000	0.000	0.000	0.000
442	A	527	ALA	0	0.071	0.037	78.844	0.039	0.039	0.000	0.000	0.000	0.000
443	A	528	PHE	0	0.000	-0.012	79.870	0.023	0.023	0.000	0.000	0.000	0.000
444	A	529	LEU	0	-0.035	-0.018	78.109	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	530	ASP	-1	-0.811	-0.903	74.265	4.344	4.344	0.000	0.000	0.000	0.000
446	A	531	VAL	0	-0.042	-0.025	76.674	0.024	0.024	0.000	0.000	0.000	0.000
447	A	532	VAL	0	0.035	0.004	78.680	0.023	0.023	0.000	0.000	0.000	0.000
448	A	533	SER	0	-0.072	-0.030	74.929	0.017	0.017	0.000	0.000	0.000	0.000
449	A	534	LYS	1	0.806	0.930	73.980	-4.257	-4.257	0.000	0.000	0.000	0.000
450	A	535	LEU	0	0.014	0.008	74.948	0.032	0.032	0.000	0.000	0.000	0.000
451	A	536	ARG	1	0.847	0.926	71.661	-4.397	-4.397	0.000	0.000	0.000	0.000
452	A	537	SER	0	-0.063	-0.047	68.754	-0.033	-0.033	0.000	0.000	0.000	0.000
453	A	538	HIS	0	0.139	0.053	68.878	-0.056	-0.056	0.000	0.000	0.000	0.000
454	A	539	GLU	-1	-0.881	-0.927	67.735	4.614	4.614	0.000	0.000	0.000	0.000
455	A	540	ASN	0	-0.013	0.003	68.967	-0.085	-0.085	0.000	0.000	0.000	0.000
456	A	541	LYS	1	0.931	0.970	72.109	-4.046	-4.046	0.000	0.000	0.000	0.000
457	A	542	SER	0	-0.008	-0.013	73.395	-0.052	-0.052	0.000	0.000	0.000	0.000
458	A	543	VAL	0	0.005	-0.017	70.958	-0.054	-0.054	0.000	0.000	0.000	0.000
459	A	544	ALA	0	0.047	0.050	74.403	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	545	GLN	0	-0.031	-0.015	76.497	-0.048	-0.048	0.000	0.000	0.000	0.000
461	A	546	GLN	0	0.038	0.000	78.565	-0.077	-0.077	0.000	0.000	0.000	0.000
462	A	547	ALA	0	0.061	0.053	78.008	-0.032	-0.032	0.000	0.000	0.000	0.000
463	A	548	SER	0	0.028	0.025	80.007	-0.028	-0.028	0.000	0.000	0.000	0.000
464	A	549	LEU	0	-0.072	-0.033	83.323	-0.051	-0.051	0.000	0.000	0.000	0.000
465	A	550	THR	0	-0.010	-0.021	80.314	-0.029	-0.029	0.000	0.000	0.000	0.000
466	A	551	GLU	-1	-0.865	-0.943	82.711	3.850	3.850	0.000	0.000	0.000	0.000
467	A	552	GLN	0	-0.042	-0.012	84.234	-0.071	-0.071	0.000	0.000	0.000	0.000
468	A	553	ARG	1	0.798	0.875	86.231	-3.638	-3.638	0.000	0.000	0.000	0.000
469	A	554	LEU	0	0.029	0.009	82.970	-0.029	-0.029	0.000	0.000	0.000	0.000
470	A	555	THR	0	-0.038	0.004	86.388	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	556	VAL	0	-0.087	-0.035	88.557	-0.038	-0.038	0.000	0.000	0.000	0.000
472	A	557	GLU	-1	-0.850	-0.900	90.245	3.457	3.457	0.000	0.000	0.000	0.000
473	A	558	SER	0	-0.025	-0.034	86.998	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:GLU)