FMO DATABASE

FMODB ID: 6G66Z

Calculation Name: 2OLS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OLS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0I2

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	734
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17033238.589152
FMO2-HF: Nuclear repulsion	16747330.31442
FMO2-HF: Total energy	-285908.274733
FMO2-MP2: Total energy	-286734.02008

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-16.178	-9.437	1.689	-3.691	-4.741	-0.022

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.002

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	6	VAL	0	0.049	0.018	3.109	-2.086	0.197	0.003	-1.180	-1.106	-0.001
4	A	7	ILE	0	-0.042	-0.023	3.088	-1.799	-0.430	0.077	-0.685	-0.762	-0.006
5	A	8	TRP	0	0.051	0.022	5.130	-0.014	0.003	-0.001	-0.001	-0.015	0.000
6	A	9	PHE	0	0.010	0.005	8.581	0.144	0.144	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.938	-0.965	11.449	0.593	0.593	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.056	-0.027	7.740	0.006	0.006	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.057	-0.020	7.830	0.275	0.275	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.887	0.936	10.985	-0.837	-0.837	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.026	0.004	13.340	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.020	-0.022	12.867	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.881	-0.937	9.320	1.897	1.897	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.000	-0.006	10.644	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.895	-0.958	11.585	0.097	0.097	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.902	0.956	5.466	-3.538	-3.538	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.023	0.009	8.059	-0.393	-0.393	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.077	0.067	10.248	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.011	-0.015	13.942	0.080	0.080	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.887	0.942	16.820	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	24	ASN	0	0.061	0.015	11.838	0.040	0.040	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.018	0.012	13.149	0.054	0.054	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.022	-0.032	14.009	0.055	0.055	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.024	0.014	15.304	0.006	0.006	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.041	0.025	13.554	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.823	-0.884	14.484	0.591	0.591	0.000	0.000	0.000	0.000
27	A	30	MET	0	-0.016	-0.008	17.312	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.034	-0.014	15.140	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.012	-0.028	15.396	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.065	-0.026	17.475	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.004	-0.008	20.881	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.034	0.009	20.132	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.934	-0.961	23.302	0.309	0.309	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.854	0.919	25.672	-0.230	-0.230	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.000	-0.001	27.044	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.017	0.006	23.546	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.966	0.983	23.825	-0.131	-0.131	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.010	0.011	18.527	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.019	0.003	19.649	0.017	0.017	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.052	0.018	15.992	0.016	0.016	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.024	-0.019	13.558	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.007	0.004	8.247	0.087	0.087	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.021	0.017	8.301	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.045	0.035	6.914	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.017	-0.011	3.801	0.191	0.744	0.002	-0.249	-0.307	0.001
46	A	49	ALA	0	0.017	-0.008	6.932	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.941	-0.987	2.634	-14.560	-12.164	1.607	-1.547	-2.456	-0.016
48	A	51	ALA	0	0.052	0.042	6.326	-0.316	-0.316	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.020	-0.007	7.160	0.333	0.333	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.889	0.925	9.568	1.106	1.106	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.007	0.024	7.879	0.210	0.210	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.042	-0.034	9.912	0.262	0.262	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.003	0.001	12.269	0.150	0.150	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.021	0.004	13.104	0.133	0.133	0.000	0.000	0.000	0.000
55	A	58	HIS	0	0.040	0.030	14.928	0.109	0.109	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.035	0.003	16.752	0.049	0.049	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.035	0.027	18.710	0.049	0.049	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.072	-0.057	18.232	0.063	0.063	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.022	0.011	16.738	0.057	0.057	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.868	-0.956	18.326	-0.670	-0.670	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.890	0.968	21.560	0.446	0.446	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.003	-0.007	19.866	0.047	0.047	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.018	-0.004	22.136	0.046	0.046	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.020	-0.006	23.832	0.032	0.032	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.050	-0.027	26.939	0.029	0.029	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.031	-0.039	24.151	0.023	0.023	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.023	0.021	27.854	0.019	0.019	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.903	0.961	29.192	0.230	0.230	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.016	-0.022	30.492	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.830	-0.898	32.949	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.037	-0.023	31.132	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.840	-0.924	33.828	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.850	-0.893	36.870	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.033	-0.041	36.896	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.021	-0.022	36.827	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.745	-0.836	35.209	-0.169	-0.169	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.077	-0.032	30.872	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.015	0.010	31.828	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.736	0.846	32.622	0.173	0.173	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.034	0.008	28.900	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.035	0.020	27.884	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.892	0.934	27.355	0.149	0.149	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.927	-0.963	28.380	-0.252	-0.252	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.003	-0.003	23.005	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.866	0.926	23.632	0.182	0.182	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.024	0.004	23.984	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	TRP	0	0.011	0.010	22.954	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.022	0.023	18.315	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.022	-0.018	19.840	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.914	-0.948	22.028	-0.301	-0.301	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.051	-0.042	16.948	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.001	0.016	17.590	0.006	0.006	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.030	-0.019	12.836	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.030	0.011	10.090	0.054	0.054	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.877	-0.945	11.786	-0.557	-0.557	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.034	-0.019	5.335	-0.628	-0.628	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.003	0.005	7.761	0.192	0.192	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.817	-0.928	8.991	-0.312	-0.312	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.006	-0.005	10.801	0.117	0.117	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.892	-0.955	4.385	2.799	2.922	0.001	-0.029	-0.095	0.000
101	A	104	ILE	0	-0.014	-0.013	8.215	0.086	0.086	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.959	-0.973	10.152	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.021	-0.008	9.598	0.035	0.035	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.026	-0.006	8.449	0.048	0.048	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.026	-0.010	10.465	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.007	-0.018	13.901	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.852	0.960	11.948	-0.391	-0.391	0.000	0.000	0.000	0.000
108	A	111	MET	0	-0.003	0.012	13.623	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.025	-0.011	15.980	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.024	0.002	17.502	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.858	-0.942	15.962	0.286	0.286	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.113	-0.052	19.199	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.010	0.003	21.888	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.072	-0.021	24.142	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.054	-0.008	23.083	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.934	-0.945	23.192	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.066	-0.035	18.335	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.022	0.019	22.146	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.022	-0.025	17.227	0.019	0.019	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.022	-0.029	19.241	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.041	-0.009	15.809	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.918	0.953	16.757	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.040	0.023	16.198	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.095	-0.070	14.096	0.066	0.066	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.028	0.003	14.625	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.012	0.008	13.223	0.030	0.030	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.029	-0.001	15.761	0.022	0.022	0.000	0.000	0.000	0.000
128	A	138	PHE	0	-0.046	-0.022	22.345	0.002	0.002	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.042	-0.015	25.810	0.011	0.011	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.055	0.016	25.414	0.012	0.012	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.055	0.012	26.476	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.071	-0.039	20.982	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.818	-0.937	22.002	-0.198	-0.198	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.062	-0.019	20.838	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.020	0.032	20.870	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.055	0.007	21.757	0.011	0.011	0.000	0.000	0.000	0.000
137	A	147	ASN	0	0.002	-0.015	23.823	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	148	ILE	0	-0.001	0.014	20.563	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	149	ASN	0	0.017	-0.014	21.362	0.004	0.004	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.061	0.032	21.100	0.014	0.014	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.015	0.006	15.237	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.858	-0.933	17.818	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	153	ASN	0	0.004	0.005	20.243	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.005	0.001	15.332	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.938	0.967	14.523	0.289	0.289	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.905	-0.947	16.904	-0.250	-0.250	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.015	0.002	19.307	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	158	MET	0	-0.044	-0.030	11.315	0.008	0.008	0.000	0.000	0.000	0.000
149	A	159	HIS	1	0.814	0.905	16.664	0.422	0.422	0.000	0.000	0.000	0.000
150	A	160	HIS	0	-0.021	0.003	18.562	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	161	VAL	0	0.053	0.033	16.373	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	162	PHE	0	-0.034	-0.025	11.710	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.036	0.018	17.516	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.031	-0.010	20.242	0.027	0.027	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.016	0.005	17.517	0.040	0.040	0.000	0.000	0.000	0.000
156	A	166	TYR	0	0.019	-0.013	18.484	0.042	0.042	0.000	0.000	0.000	0.000
157	A	167	ASN	0	0.049	0.024	23.720	0.005	0.005	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.791	-0.908	26.396	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.906	0.930	28.218	0.086	0.086	0.000	0.000	0.000	0.000
160	A	170	ALA	0	-0.023	0.002	24.059	0.013	0.013	0.000	0.000	0.000	0.000
161	A	171	ILE	0	0.028	0.016	25.792	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.061	0.012	27.096	0.007	0.007	0.000	0.000	0.000	0.000
163	A	173	TYR	0	-0.088	-0.044	24.766	0.010	0.010	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.839	0.911	21.831	0.257	0.257	0.000	0.000	0.000	0.000
165	A	175	VAL	0	0.036	0.020	26.358	0.003	0.003	0.000	0.000	0.000	0.000
166	A	176	HIS	1	0.787	0.863	29.263	0.100	0.100	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.890	0.954	26.113	0.029	0.029	0.000	0.000	0.000	0.000
168	A	178	GLY	0	0.021	0.044	28.664	0.007	0.007	0.000	0.000	0.000	0.000
169	A	179	PHE	0	-0.099	0.045	24.000	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.285	-0.770	21.791	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	181	HIS	1	0.314	0.617	21.268	0.228	0.228	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.840	-0.687	20.383	-0.284	-0.284	0.000	0.000	0.000	0.000
173	A	183	ILE	0	-0.072	-0.145	17.231	0.030	0.030	0.000	0.000	0.000	0.000
174	A	184	VAL	0	0.035	-0.016	17.307	0.011	0.011	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.031	-0.032	12.807	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	186	LEU	0	-0.070	-0.017	13.853	0.114	0.114	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.027	-0.005	10.114	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	188	ALA	0	0.037	0.013	11.548	0.089	0.089	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.000	0.006	11.500	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	190	VAL	0	-0.010	-0.010	12.705	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.003	0.003	14.144	0.020	0.020	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.935	0.979	16.757	-0.123	-0.123	0.000	0.000	0.000	0.000
183	A	193	MET	0	-0.062	0.021	19.418	0.004	0.004	0.000	0.000	0.000	0.000
184	A	194	VAL	0	0.012	0.012	22.922	0.009	0.009	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.836	0.921	25.676	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	196	SER	0	0.044	0.033	28.930	0.000	0.000	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.891	-0.926	30.537	0.021	0.021	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.019	-0.013	32.315	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	199	GLY	0	-0.024	-0.010	33.738	0.003	0.003	0.000	0.000	0.000	0.000
190	A	200	ALA	0	-0.020	-0.013	33.649	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.058	-0.052	30.015	0.005	0.005	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.035	0.013	30.687	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	203	VAL	0	0.014	0.008	29.235	0.005	0.005	0.000	0.000	0.000	0.000
194	A	204	MET	0	-0.048	-0.006	29.775	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.055	0.024	30.776	0.006	0.006	0.000	0.000	0.000	0.000
196	A	206	THR	0	-0.099	-0.071	30.964	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	207	LEU	0	0.021	0.015	33.666	0.006	0.006	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.764	-0.841	36.379	0.047	0.047	0.000	0.000	0.000	0.000
199	A	209	THR	0	0.001	0.010	34.968	0.002	0.002	0.000	0.000	0.000	0.000
200	A	210	GLU	-1	-0.908	-0.946	37.502	0.037	0.037	0.000	0.000	0.000	0.000
201	A	211	SER	0	-0.102	-0.097	41.023	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	GLY	0	-0.012	-0.020	38.523	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	TYR	0	-0.071	-0.042	39.147	0.008	0.008	0.000	0.000	0.000	0.000
204	A	214	ASP	-1	-0.815	-0.914	36.922	0.094	0.094	0.000	0.000	0.000	0.000
205	A	215	GLN	0	-0.077	-0.044	38.160	0.008	0.008	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.043	-0.019	39.612	0.000	0.000	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.021	-0.012	34.436	0.005	0.005	0.000	0.000	0.000	0.000
208	A	218	PHE	0	0.040	0.024	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	219	VAL	0	-0.029	-0.021	34.916	0.005	0.005	0.000	0.000	0.000	0.000
210	A	220	THR	0	0.037	0.026	34.463	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	221	SER	0	-0.025	-0.039	34.715	0.006	0.006	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.041	0.015	35.422	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	223	TYR	0	-0.033	-0.034	35.553	0.006	0.006	0.000	0.000	0.000	0.000
214	A	224	GLY	0	-0.005	0.012	33.849	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.053	-0.017	27.685	0.006	0.006	0.000	0.000	0.000	0.000
216	A	226	GLY	0	0.096	0.041	29.037	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	227	GLU	-1	-0.923	-0.969	26.128	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	228	ASN	0	-0.013	-0.043	29.126	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	229	VAL	0	-0.003	0.017	31.939	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	230	VAL	0	-0.020	0.005	27.336	0.000	0.000	0.000	0.000	0.000	0.000
221	A	231	GLN	0	-0.108	-0.064	28.490	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	232	GLY	0	-0.007	0.014	32.174	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	233	ALA	0	-0.063	-0.024	35.101	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	234	VAL	0	-0.068	-0.028	36.108	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	235	ASN	0	0.037	0.016	38.368	0.002	0.002	0.000	0.000	0.000	0.000
226	A	236	PRO	0	0.000	-0.002	37.191	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.717	-0.807	39.490	0.032	0.032	0.000	0.000	0.000	0.000
228	A	238	GLU	-1	-0.934	-0.974	39.258	0.032	0.032	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.008	-0.010	38.839	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	240	TYR	0	-0.006	0.005	39.782	0.002	0.002	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.005	-0.002	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	242	PHE	0	0.004	-0.007	40.462	0.003	0.003	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.796	0.868	35.012	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	244	PRO	0	-0.029	-0.015	40.189	0.005	0.005	0.000	0.000	0.000	0.000
235	A	245	THR	0	0.036	0.008	42.821	0.004	0.004	0.000	0.000	0.000	0.000
236	A	246	LEU	0	0.045	0.035	36.961	0.000	0.000	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.900	0.949	37.056	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.074	-0.026	40.376	0.003	0.003	0.000	0.000	0.000	0.000
239	A	249	GLY	0	-0.015	-0.006	42.447	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.895	0.965	43.387	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	251	PRO	0	0.033	0.008	44.519	0.002	0.002	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.003	0.002	42.361	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	253	ILE	0	-0.013	0.014	42.045	0.001	0.001	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.039	-0.022	44.278	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.954	0.976	45.186	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	256	LYS	1	0.922	0.986	44.410	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.028	-0.013	44.396	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	258	MET	0	-0.040	0.003	44.078	0.000	0.000	0.000	0.000	0.000	0.000
249	A	259	GLY	0	0.037	0.035	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	260	SER	0	-0.023	-0.018	43.800	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.752	0.868	40.626	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	262	HIS	0	0.050	0.013	42.061	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	ILE	0	-0.017	-0.002	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	264	LYS	1	0.954	0.979	36.460	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	265	MET	0	-0.008	0.010	30.277	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	266	ILE	0	0.009	-0.002	32.965	0.008	0.008	0.000	0.000	0.000	0.000
257	A	267	PHE	0	0.056	0.001	26.989	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	268	THR	0	-0.056	-0.037	31.230	0.002	0.002	0.000	0.000	0.000	0.000
259	A	269	ASP	-1	-0.852	-0.911	31.474	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	270	LYS	1	0.799	0.870	32.845	0.026	0.026	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.035	0.019	27.660	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.956	-0.962	28.375	-0.083	-0.083	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.063	0.028	25.826	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.026	0.011	25.827	0.004	0.004	0.000	0.000	0.000	0.000
265	A	275	LYS	1	0.844	0.921	27.719	0.087	0.087	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.091	0.056	25.956	0.003	0.003	0.000	0.000	0.000	0.000
267	A	277	VAL	0	-0.013	0.017	27.923	0.012	0.012	0.000	0.000	0.000	0.000
268	A	278	THR	0	-0.025	-0.016	30.562	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	279	ASN	0	0.044	0.037	34.067	0.012	0.012	0.000	0.000	0.000	0.000
270	A	280	VAL	0	-0.022	-0.003	36.598	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	281	ASP	-1	-0.845	-0.934	39.617	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	282	VAL	0	-0.083	-0.028	40.428	0.002	0.002	0.000	0.000	0.000	0.000
273	A	283	PRO	0	-0.013	-0.015	42.837	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.838	-0.950	45.997	0.008	0.008	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.973	-0.995	46.950	0.020	0.020	0.000	0.000	0.000	0.000
276	A	286	ASP	-1	-0.871	-0.950	42.806	0.021	0.021	0.000	0.000	0.000	0.000
277	A	287	ARG	1	0.851	0.978	44.581	0.000	0.000	0.000	0.000	0.000	0.000
278	A	288	ASN	0	0.001	0.005	45.726	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.958	0.981	44.943	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	290	PHE	0	0.002	-0.001	43.106	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	291	SER	0	-0.041	-0.042	38.679	0.002	0.002	0.000	0.000	0.000	0.000
282	A	292	ILE	0	-0.059	-0.029	35.966	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	THR	0	0.008	0.011	39.421	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.811	-0.928	40.415	0.058	0.058	0.000	0.000	0.000	0.000
285	A	295	GLU	-1	-0.924	-0.971	40.423	0.069	0.069	0.000	0.000	0.000	0.000
286	A	296	GLU	-1	-0.802	-0.915	36.365	0.073	0.073	0.000	0.000	0.000	0.000
287	A	297	ILE	0	-0.010	0.005	36.207	0.006	0.006	0.000	0.000	0.000	0.000
288	A	298	THR	0	-0.043	-0.031	37.055	0.005	0.005	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.891	-0.938	33.265	0.118	0.118	0.000	0.000	0.000	0.000
290	A	300	LEU	0	0.006	-0.010	31.235	0.011	0.011	0.000	0.000	0.000	0.000
291	A	301	ALA	0	0.052	0.021	32.467	0.008	0.008	0.000	0.000	0.000	0.000
292	A	302	HIS	0	-0.030	-0.022	33.912	0.012	0.012	0.000	0.000	0.000	0.000
293	A	303	TYR	0	-0.070	-0.050	28.662	0.016	0.016	0.000	0.000	0.000	0.000
294	A	304	ALA	0	0.015	0.010	29.170	0.014	0.014	0.000	0.000	0.000	0.000
295	A	305	LEU	0	0.001	0.002	30.165	0.009	0.009	0.000	0.000	0.000	0.000
296	A	306	THR	0	-0.118	-0.044	28.325	0.018	0.018	0.000	0.000	0.000	0.000
297	A	307	ILE	0	0.097	0.045	24.740	0.019	0.019	0.000	0.000	0.000	0.000
298	A	308	GLU	-1	-0.774	-0.848	26.658	0.145	0.145	0.000	0.000	0.000	0.000
299	A	309	LYS	1	0.862	0.920	29.155	-0.178	-0.178	0.000	0.000	0.000	0.000
300	A	310	HIS	0	-0.070	-0.033	21.248	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	311	TYR	0	-0.008	-0.019	19.719	0.018	0.018	0.000	0.000	0.000	0.000
302	A	312	GLY	0	-0.022	0.005	25.232	0.001	0.001	0.000	0.000	0.000	0.000
303	A	313	ARG	1	0.868	0.925	24.790	-0.195	-0.195	0.000	0.000	0.000	0.000
304	A	314	PRO	0	0.086	0.041	29.149	0.006	0.006	0.000	0.000	0.000	0.000
305	A	315	MET	0	-0.075	-0.013	23.689	0.009	0.009	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.863	-0.934	27.269	0.059	0.059	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.012	-0.019	25.866	0.013	0.013	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.859	-0.929	24.220	0.033	0.033	0.000	0.000	0.000	0.000
309	A	319	TRP	0	-0.015	0.006	25.850	0.018	0.018	0.000	0.000	0.000	0.000
310	A	320	GLY	0	0.011	-0.016	27.919	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.881	0.951	29.099	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	322	ASP	-1	-0.776	-0.903	28.146	0.066	0.066	0.000	0.000	0.000	0.000
313	A	323	GLY	0	0.004	-0.012	30.673	0.002	0.002	0.000	0.000	0.000	0.000
314	A	324	LEU	0	-0.074	-0.030	30.151	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.923	-0.957	28.819	0.105	0.105	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.007	0.002	31.996	0.001	0.001	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.876	0.932	29.442	-0.125	-0.125	0.000	0.000	0.000	0.000
318	A	328	LEU	0	0.022	0.016	30.172	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	329	TYR	0	-0.071	-0.038	23.912	0.019	0.019	0.000	0.000	0.000	0.000
320	A	330	ILE	0	0.012	-0.005	23.115	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	331	LEU	0	-0.039	-0.031	22.174	0.014	0.014	0.000	0.000	0.000	0.000
322	A	332	GLN	0	0.041	0.004	18.335	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	333	ALA	0	0.061	0.039	21.365	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.852	0.943	21.711	-0.045	-0.045	0.000	0.000	0.000	0.000
325	A	335	PRO	0	0.035	0.004	22.774	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	336	GLU	-1	-0.910	-0.952	25.846	0.054	0.054	0.000	0.000	0.000	0.000
327	A	337	THR	0	-0.067	-0.016	27.299	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	360	LEU	0	-0.019	-0.026	53.770	0.001	0.001	0.000	0.000	0.000	0.000
329	A	361	CYS	0	-0.090	-0.022	52.045	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.854	-0.936	49.412	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	363	GLY	0	0.052	-0.012	46.038	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.896	0.970	37.218	0.017	0.017	0.000	0.000	0.000	0.000
333	A	365	ALA	0	0.062	0.050	42.224	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	366	ILE	0	-0.148	-0.058	36.580	0.000	0.000	0.000	0.000	0.000	0.000
335	A	367	GLY	0	-0.036	-0.017	37.582	0.002	0.002	0.000	0.000	0.000	0.000
336	A	368	GLN	0	0.110	0.050	38.266	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	369	LYS	1	0.901	0.946	40.554	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	370	VAL	0	0.014	0.020	43.579	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	371	GLY	0	0.034	0.008	46.268	0.001	0.001	0.000	0.000	0.000	0.000
340	A	372	GLN	0	-0.002	-0.024	48.385	0.001	0.001	0.000	0.000	0.000	0.000
341	A	373	GLY	0	0.055	0.031	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	374	LYS	1	0.931	0.973	53.254	0.010	0.010	0.000	0.000	0.000	0.000
343	A	375	VAL	0	0.019	0.019	53.100	0.000	0.000	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.787	0.866	49.132	0.017	0.017	0.000	0.000	0.000	0.000
345	A	391	ASP	-1	-0.852	-0.892	50.690	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	392	VAL	0	0.029	0.029	48.599	0.000	0.000	0.000	0.000	0.000	0.000
347	A	393	LEU	0	-0.036	-0.024	45.275	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	394	VAL	0	0.031	0.023	47.616	0.000	0.000	0.000	0.000	0.000	0.000
349	A	395	THR	0	-0.032	-0.022	45.846	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	396	ASP	-1	-0.829	-0.916	46.734	-0.046	-0.046	0.000	0.000	0.000	0.000
351	A	397	MET	0	-0.042	-0.051	38.323	0.002	0.002	0.000	0.000	0.000	0.000
352	A	398	THR	0	-0.037	-0.002	39.652	0.000	0.000	0.000	0.000	0.000	0.000
353	A	399	ASP	-1	-0.775	-0.892	39.044	-0.085	-0.085	0.000	0.000	0.000	0.000
354	A	400	PRO	0	-0.020	-0.033	35.338	0.009	0.009	0.000	0.000	0.000	0.000
355	A	401	ASP	-1	-0.857	-0.915	37.580	-0.073	-0.073	0.000	0.000	0.000	0.000
356	A	402	TRP	0	-0.095	-0.048	40.640	0.008	0.008	0.000	0.000	0.000	0.000
357	A	403	GLU	-1	-0.830	-0.941	35.825	-0.057	-0.057	0.000	0.000	0.000	0.000
358	A	404	PRO	0	-0.024	0.000	40.133	0.007	0.007	0.000	0.000	0.000	0.000
359	A	405	VAL	0	-0.054	-0.050	42.702	0.006	0.006	0.000	0.000	0.000	0.000
360	A	406	MET	0	0.026	0.025	40.164	0.004	0.004	0.000	0.000	0.000	0.000
361	A	407	LYS	1	0.948	0.986	37.955	0.029	0.029	0.000	0.000	0.000	0.000
362	A	408	ARG	1	0.877	0.961	43.470	0.030	0.030	0.000	0.000	0.000	0.000
363	A	409	ALA	0	-0.040	-0.026	46.333	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	410	SER	0	-0.011	-0.034	45.954	0.002	0.002	0.000	0.000	0.000	0.000
365	A	411	ALA	0	0.085	0.047	45.085	0.003	0.003	0.000	0.000	0.000	0.000
366	A	412	ILE	0	-0.052	-0.010	41.648	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	413	VAL	0	0.026	0.017	44.295	0.002	0.002	0.000	0.000	0.000	0.000
368	A	414	THR	0	-0.021	-0.027	42.695	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	415	ASN	0	0.063	0.025	45.343	0.004	0.004	0.000	0.000	0.000	0.000
370	A	416	ARG	1	0.925	0.977	41.922	0.058	0.058	0.000	0.000	0.000	0.000
371	A	417	GLY	0	0.021	-0.017	39.120	0.001	0.001	0.000	0.000	0.000	0.000
372	A	418	GLY	0	0.036	0.009	37.311	0.004	0.004	0.000	0.000	0.000	0.000
373	A	419	ARG	1	0.985	0.970	30.250	0.009	0.009	0.000	0.000	0.000	0.000
374	A	420	THR	0	-0.014	0.009	29.542	0.000	0.000	0.000	0.000	0.000	0.000
375	A	421	CYS	0	-0.033	0.020	32.693	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	422	HIS	1	0.972	0.991	34.730	0.062	0.062	0.000	0.000	0.000	0.000
377	A	423	ALA	0	0.018	-0.004	35.686	0.004	0.004	0.000	0.000	0.000	0.000
378	A	424	ALA	0	0.021	0.007	35.943	0.005	0.005	0.000	0.000	0.000	0.000
379	A	425	ILE	0	-0.040	-0.018	30.182	0.008	0.008	0.000	0.000	0.000	0.000
380	A	426	ILE	0	0.059	0.013	33.847	0.006	0.006	0.000	0.000	0.000	0.000
381	A	427	ALA	0	0.007	0.018	35.994	0.005	0.005	0.000	0.000	0.000	0.000
382	A	428	ARG	1	0.858	0.945	32.283	0.002	0.002	0.000	0.000	0.000	0.000
383	A	429	GLU	-1	-0.958	-0.959	31.898	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	430	LEU	0	-0.039	-0.033	33.936	0.003	0.003	0.000	0.000	0.000	0.000
385	A	431	GLY	0	0.003	0.019	37.696	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	432	ILE	0	-0.077	-0.047	39.906	0.002	0.002	0.000	0.000	0.000	0.000
387	A	433	PRO	0	0.034	-0.001	40.158	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	434	ALA	0	0.026	-0.005	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	435	VAL	0	-0.027	0.038	42.023	0.002	0.002	0.000	0.000	0.000	0.000
390	A	436	VAL	0	-0.056	-0.012	39.251	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	437	GLY	0	0.004	0.006	42.664	0.003	0.003	0.000	0.000	0.000	0.000
392	A	438	CYS	0	-0.009	0.023	43.812	0.002	0.002	0.000	0.000	0.000	0.000
393	A	439	GLY	0	-0.023	-0.003	47.565	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	440	ASN	0	-0.018	-0.027	49.012	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	441	ALA	0	0.077	0.036	50.041	0.002	0.002	0.000	0.000	0.000	0.000
396	A	442	THR	0	-0.026	-0.011	51.442	0.001	0.001	0.000	0.000	0.000	0.000
397	A	443	GLU	-1	-0.958	-0.966	53.204	-0.028	-0.028	0.000	0.000	0.000	0.000
398	A	444	LEU	0	-0.053	-0.023	54.019	0.001	0.001	0.000	0.000	0.000	0.000
399	A	445	LEU	0	-0.021	-0.005	51.653	0.002	0.002	0.000	0.000	0.000	0.000
400	A	446	LYS	1	0.966	0.989	55.766	0.010	0.010	0.000	0.000	0.000	0.000
401	A	447	ASN	0	0.011	-0.028	56.847	0.001	0.001	0.000	0.000	0.000	0.000
402	A	448	GLY	0	-0.073	-0.018	58.014	0.001	0.001	0.000	0.000	0.000	0.000
403	A	449	GLN	0	0.039	0.031	57.381	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	450	GLU	-1	-0.946	-1.018	57.033	0.000	0.000	0.000	0.000	0.000	0.000
405	A	451	VAL	0	-0.016	0.002	52.985	0.001	0.001	0.000	0.000	0.000	0.000
406	A	452	THR	0	-0.048	-0.033	51.986	0.001	0.001	0.000	0.000	0.000	0.000
407	A	453	VAL	0	0.005	-0.002	46.775	0.000	0.000	0.000	0.000	0.000	0.000
408	A	454	SER	0	-0.024	-0.005	47.369	0.002	0.002	0.000	0.000	0.000	0.000
409	A	455	CYS	0	-0.008	-0.005	42.829	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	456	ALA	0	0.017	0.018	43.760	0.003	0.003	0.000	0.000	0.000	0.000
411	A	457	GLU	-1	-0.944	-0.976	46.028	0.021	0.021	0.000	0.000	0.000	0.000
412	A	458	GLY	0	0.004	0.003	43.683	0.001	0.001	0.000	0.000	0.000	0.000
413	A	459	ASP	-1	-0.895	-0.945	40.324	0.012	0.012	0.000	0.000	0.000	0.000
414	A	460	THR	0	-0.018	-0.029	42.825	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	461	GLY	0	0.016	-0.010	44.958	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	462	PHE	0	0.012	0.015	45.900	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	463	ILE	0	-0.012	-0.028	49.111	0.000	0.000	0.000	0.000	0.000	0.000
418	A	464	TYR	0	0.069	0.045	51.612	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	465	ALA	0	-0.014	-0.009	54.739	0.000	0.000	0.000	0.000	0.000	0.000
420	A	466	GLY	0	-0.005	-0.020	57.508	0.001	0.001	0.000	0.000	0.000	0.000
421	A	467	LEU	0	-0.018	0.029	56.034	0.000	0.000	0.000	0.000	0.000	0.000
422	A	480	MET	0	0.007	-0.015	52.612	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	481	PRO	0	0.007	0.027	54.694	0.002	0.002	0.000	0.000	0.000	0.000
424	A	482	LYS	1	0.950	0.970	58.166	-0.040	-0.040	0.000	0.000	0.000	0.000
425	A	483	ALA	0	0.081	0.044	60.367	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	484	PRO	0	-0.044	-0.016	62.287	0.002	0.002	0.000	0.000	0.000	0.000
427	A	485	VAL	0	0.011	0.015	64.103	0.000	0.000	0.000	0.000	0.000	0.000
428	A	486	LYS	1	0.896	0.944	60.217	-0.040	-0.040	0.000	0.000	0.000	0.000
429	A	487	VAL	0	0.047	0.024	59.199	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	488	MET	0	-0.035	-0.010	58.222	0.002	0.002	0.000	0.000	0.000	0.000
431	A	489	MET	0	0.013	0.006	52.714	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	490	ASN	0	0.013	0.014	58.236	0.001	0.001	0.000	0.000	0.000	0.000
433	A	491	VAL	0	0.032	0.001	54.199	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	492	GLY	0	-0.023	-0.016	57.459	0.000	0.000	0.000	0.000	0.000	0.000
435	A	493	ASN	0	0.048	0.021	53.161	0.002	0.002	0.000	0.000	0.000	0.000
436	A	494	PRO	0	0.025	0.013	51.138	0.001	0.001	0.000	0.000	0.000	0.000
437	A	495	GLU	-1	-0.974	-0.988	48.858	0.027	0.027	0.000	0.000	0.000	0.000
438	A	496	LEU	0	0.039	0.020	48.370	0.000	0.000	0.000	0.000	0.000	0.000
439	A	497	ALA	0	-0.020	0.010	49.074	0.001	0.001	0.000	0.000	0.000	0.000
440	A	498	PHE	0	0.004	-0.011	43.709	0.002	0.002	0.000	0.000	0.000	0.000
441	A	499	SER	0	-0.026	-0.022	45.819	0.001	0.001	0.000	0.000	0.000	0.000
442	A	500	PHE	0	0.034	-0.006	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	501	ALA	0	-0.019	0.008	45.931	0.000	0.000	0.000	0.000	0.000	0.000
444	A	502	ASN	0	-0.035	-0.028	43.617	0.006	0.006	0.000	0.000	0.000	0.000
445	A	503	LEU	0	-0.017	0.013	47.050	0.000	0.000	0.000	0.000	0.000	0.000
446	A	504	PRO	0	-0.025	0.001	50.646	0.002	0.002	0.000	0.000	0.000	0.000
447	A	505	SER	0	0.008	-0.006	52.404	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	506	GLU	-1	-0.934	-0.981	54.020	0.050	0.050	0.000	0.000	0.000	0.000
449	A	507	GLY	0	-0.026	-0.010	54.564	0.001	0.001	0.000	0.000	0.000	0.000
450	A	508	ILE	0	-0.023	0.002	53.373	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	509	GLY	0	0.057	0.012	57.365	0.001	0.001	0.000	0.000	0.000	0.000
452	A	510	LEU	0	-0.044	-0.026	60.464	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	511	ALA	0	0.015	0.018	57.501	0.000	0.000	0.000	0.000	0.000	0.000
454	A	512	ARG	1	0.872	0.919	59.262	-0.025	-0.025	0.000	0.000	0.000	0.000
455	A	513	MET	0	0.054	0.038	58.615	0.001	0.001	0.000	0.000	0.000	0.000
456	A	514	GLU	-1	-0.751	-0.890	60.555	0.025	0.025	0.000	0.000	0.000	0.000
457	A	515	PHE	0	-0.032	-0.017	54.115	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	516	ILE	0	0.058	0.032	55.325	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	517	ILE	0	0.029	0.017	57.419	0.000	0.000	0.000	0.000	0.000	0.000
460	A	518	ASN	0	-0.013	-0.013	60.481	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	519	ARG	1	0.890	0.948	56.298	-0.019	-0.019	0.000	0.000	0.000	0.000
462	A	520	GLN	0	-0.010	0.005	53.066	0.000	0.000	0.000	0.000	0.000	0.000
463	A	521	ILE	0	-0.058	-0.005	55.349	0.000	0.000	0.000	0.000	0.000	0.000
464	A	522	GLY	0	0.005	-0.012	57.983	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	523	ILE	0	-0.018	-0.009	59.494	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	524	HIS	0	-0.031	-0.019	63.028	0.002	0.002	0.000	0.000	0.000	0.000
467	A	525	PRO	0	0.032	0.005	64.405	0.000	0.000	0.000	0.000	0.000	0.000
468	A	526	LYS	1	0.933	0.950	65.426	-0.019	-0.019	0.000	0.000	0.000	0.000
469	A	527	ALA	0	0.026	0.032	66.113	0.000	0.000	0.000	0.000	0.000	0.000
470	A	528	LEU	0	-0.079	-0.031	60.910	0.000	0.000	0.000	0.000	0.000	0.000
471	A	529	LEU	0	-0.008	-0.022	64.376	0.000	0.000	0.000	0.000	0.000	0.000
472	A	530	GLU	-1	-0.952	-0.966	66.560	0.019	0.019	0.000	0.000	0.000	0.000
473	A	531	PHE	0	0.037	0.041	62.358	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	532	ASP	-1	-0.924	-0.984	66.230	0.019	0.019	0.000	0.000	0.000	0.000
475	A	533	LYS	1	0.829	0.915	68.302	-0.018	-0.018	0.000	0.000	0.000	0.000
476	A	534	GLN	0	-0.027	-0.001	67.866	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	535	ASP	-1	-0.849	-0.920	69.561	0.011	0.011	0.000	0.000	0.000	0.000
478	A	536	ASP	-1	-0.912	-0.965	67.271	0.011	0.011	0.000	0.000	0.000	0.000
479	A	537	GLU	-1	-0.976	-0.986	65.881	0.007	0.007	0.000	0.000	0.000	0.000
480	A	538	LEU	0	-0.003	-0.012	65.187	0.000	0.000	0.000	0.000	0.000	0.000
481	A	539	LYS	1	0.867	0.928	64.124	-0.015	-0.015	0.000	0.000	0.000	0.000
482	A	540	ALA	0	0.000	0.000	61.439	0.001	0.001	0.000	0.000	0.000	0.000
483	A	541	GLU	-1	-0.848	-0.902	60.100	0.012	0.012	0.000	0.000	0.000	0.000
484	A	542	ILE	0	0.002	-0.012	59.569	0.001	0.001	0.000	0.000	0.000	0.000
485	A	543	THR	0	-0.043	-0.024	57.494	0.001	0.001	0.000	0.000	0.000	0.000
486	A	544	ARG	1	0.960	0.985	55.653	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	545	ARG	1	0.860	0.904	54.516	-0.014	-0.014	0.000	0.000	0.000	0.000
488	A	546	ILE	0	-0.056	-0.005	54.527	0.001	0.001	0.000	0.000	0.000	0.000
489	A	547	ALA	0	0.037	0.022	51.081	0.002	0.002	0.000	0.000	0.000	0.000
490	A	548	GLY	0	-0.015	-0.016	48.982	0.001	0.001	0.000	0.000	0.000	0.000
491	A	549	TYR	0	-0.098	-0.066	49.462	0.002	0.002	0.000	0.000	0.000	0.000
492	A	550	ALA	0	-0.011	0.008	52.304	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	551	SER	0	0.003	-0.008	54.114	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	552	PRO	0	0.038	0.013	57.430	0.001	0.001	0.000	0.000	0.000	0.000
495	A	553	VAL	0	0.022	0.004	59.703	0.000	0.000	0.000	0.000	0.000	0.000
496	A	554	ASP	-1	-0.865	-0.941	55.276	0.037	0.037	0.000	0.000	0.000	0.000
497	A	555	PHE	0	-0.011	0.024	53.577	0.001	0.001	0.000	0.000	0.000	0.000
498	A	556	TYR	0	0.033	0.006	55.902	0.000	0.000	0.000	0.000	0.000	0.000
499	A	557	VAL	0	-0.034	-0.026	56.409	0.001	0.001	0.000	0.000	0.000	0.000
500	A	558	ASP	-1	-0.845	-0.920	52.137	0.042	0.042	0.000	0.000	0.000	0.000
501	A	559	LYS	1	0.933	0.980	49.887	-0.032	-0.032	0.000	0.000	0.000	0.000
502	A	560	ILE	0	0.018	0.010	54.136	0.000	0.000	0.000	0.000	0.000	0.000
503	A	561	ALA	0	-0.025	-0.021	53.040	0.001	0.001	0.000	0.000	0.000	0.000
504	A	562	GLU	-1	-0.765	-0.880	48.921	0.042	0.042	0.000	0.000	0.000	0.000
505	A	563	GLY	0	-0.008	0.010	50.836	0.001	0.001	0.000	0.000	0.000	0.000
506	A	564	VAL	0	-0.013	-0.024	52.925	0.001	0.001	0.000	0.000	0.000	0.000
507	A	565	ALA	0	0.001	-0.008	49.627	0.002	0.002	0.000	0.000	0.000	0.000
508	A	566	THR	0	-0.004	-0.007	47.791	0.003	0.003	0.000	0.000	0.000	0.000
509	A	567	LEU	0	0.016	0.000	49.485	0.001	0.001	0.000	0.000	0.000	0.000
510	A	568	ALA	0	-0.016	0.011	51.937	0.001	0.001	0.000	0.000	0.000	0.000
511	A	569	ALA	0	0.024	0.001	46.526	0.002	0.002	0.000	0.000	0.000	0.000
512	A	570	SER	0	-0.071	-0.035	47.412	0.003	0.003	0.000	0.000	0.000	0.000
513	A	571	VAL	0	0.033	0.019	48.104	0.001	0.001	0.000	0.000	0.000	0.000
514	A	572	TYR	0	-0.030	0.056	47.314	0.002	0.002	0.000	0.000	0.000	0.000
515	A	573	PRO	0	-0.053	-0.055	48.068	0.002	0.002	0.000	0.000	0.000	0.000
516	A	574	ARG	1	0.895	0.925	49.069	-0.056	-0.056	0.000	0.000	0.000	0.000
517	A	575	LYS	1	0.937	0.989	53.549	-0.043	-0.043	0.000	0.000	0.000	0.000
518	A	576	THR	0	0.045	0.018	54.719	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	577	ILE	0	-0.066	-0.021	57.144	0.000	0.000	0.000	0.000	0.000	0.000
520	A	578	VAL	0	0.014	0.005	57.863	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	579	ARG	1	0.855	0.937	60.761	-0.025	-0.025	0.000	0.000	0.000	0.000
522	A	580	MET	0	-0.025	-0.014	63.208	0.000	0.000	0.000	0.000	0.000	0.000
523	A	581	SER	0	-0.053	-0.057	64.682	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	582	ASP	-1	-0.952	-0.976	65.901	0.022	0.022	0.000	0.000	0.000	0.000
525	A	583	PHE	0	-0.044	-0.014	64.158	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	584	LYS	1	0.946	0.976	69.246	-0.015	-0.015	0.000	0.000	0.000	0.000
527	A	585	SER	0	0.048	0.014	71.652	0.000	0.000	0.000	0.000	0.000	0.000
528	A	586	ASN	0	0.012	-0.002	73.013	0.000	0.000	0.000	0.000	0.000	0.000
529	A	587	GLU	-1	-0.885	-0.945	68.163	0.017	0.017	0.000	0.000	0.000	0.000
530	A	588	TYR	0	-0.003	-0.001	66.923	0.000	0.000	0.000	0.000	0.000	0.000
531	A	589	ALA	0	-0.025	-0.014	69.247	0.000	0.000	0.000	0.000	0.000	0.000
532	A	590	ASN	0	-0.042	-0.018	67.789	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	591	LEU	0	-0.037	0.011	63.431	0.000	0.000	0.000	0.000	0.000	0.000
534	A	592	VAL	0	0.003	-0.001	62.826	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	593	GLY	0	0.043	-0.005	65.670	0.001	0.001	0.000	0.000	0.000	0.000
536	A	594	GLY	0	0.002	0.010	68.424	0.000	0.000	0.000	0.000	0.000	0.000
537	A	595	ASN	0	0.035	-0.004	70.172	0.000	0.000	0.000	0.000	0.000	0.000
538	A	596	VAL	0	-0.037	-0.003	72.748	0.000	0.000	0.000	0.000	0.000	0.000
539	A	597	TYR	0	-0.052	-0.034	70.241	0.000	0.000	0.000	0.000	0.000	0.000
540	A	598	GLU	-1	-0.788	-0.875	72.214	0.018	0.018	0.000	0.000	0.000	0.000
541	A	599	PRO	0	-0.008	-0.001	75.518	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	600	HIS	0	0.007	0.007	78.700	0.001	0.001	0.000	0.000	0.000	0.000
543	A	601	GLU	-1	-0.827	-0.925	78.224	0.015	0.015	0.000	0.000	0.000	0.000
544	A	602	GLU	-1	-0.927	-0.966	81.106	0.009	0.009	0.000	0.000	0.000	0.000
545	A	603	ASN	0	-0.038	-0.027	81.690	0.000	0.000	0.000	0.000	0.000	0.000
546	A	604	PRO	0	0.068	0.028	76.602	0.001	0.001	0.000	0.000	0.000	0.000
547	A	605	MET	0	-0.056	-0.018	76.498	0.001	0.001	0.000	0.000	0.000	0.000
548	A	606	LEU	0	-0.030	-0.012	77.806	0.001	0.001	0.000	0.000	0.000	0.000
549	A	607	GLY	0	0.015	0.030	78.858	0.000	0.000	0.000	0.000	0.000	0.000
550	A	608	PHE	0	-0.033	-0.020	75.307	0.001	0.001	0.000	0.000	0.000	0.000
551	A	609	ARG	1	0.900	0.939	72.166	-0.019	-0.019	0.000	0.000	0.000	0.000
552	A	610	GLY	0	0.043	0.026	71.852	0.000	0.000	0.000	0.000	0.000	0.000
553	A	611	ALA	0	0.039	0.022	72.893	0.000	0.000	0.000	0.000	0.000	0.000
554	A	612	ALA	0	-0.011	-0.010	74.178	0.000	0.000	0.000	0.000	0.000	0.000
555	A	613	ARG	1	0.811	0.903	70.931	-0.020	-0.020	0.000	0.000	0.000	0.000
556	A	614	TYR	0	-0.069	-0.062	68.431	0.001	0.001	0.000	0.000	0.000	0.000
557	A	615	VAL	0	-0.016	-0.011	72.247	0.001	0.001	0.000	0.000	0.000	0.000
558	A	616	ALA	0	-0.021	0.016	75.107	0.000	0.000	0.000	0.000	0.000	0.000
559	A	617	ASP	-1	-0.902	-0.954	75.361	0.022	0.022	0.000	0.000	0.000	0.000
560	A	618	ASN	0	0.010	0.000	75.852	0.001	0.001	0.000	0.000	0.000	0.000
561	A	619	PHE	0	-0.047	-0.050	71.599	0.000	0.000	0.000	0.000	0.000	0.000
562	A	620	LYS	1	1.004	1.021	71.014	-0.024	-0.024	0.000	0.000	0.000	0.000
563	A	621	ASP	-1	-0.871	-0.946	68.649	0.026	0.026	0.000	0.000	0.000	0.000
564	A	622	CYS	0	-0.039	-0.018	66.674	0.001	0.001	0.000	0.000	0.000	0.000
565	A	623	PHE	0	0.033	0.018	65.826	0.001	0.001	0.000	0.000	0.000	0.000
566	A	624	ALA	0	0.033	0.016	65.778	0.001	0.001	0.000	0.000	0.000	0.000
567	A	625	LEU	0	-0.022	-0.008	62.225	0.002	0.002	0.000	0.000	0.000	0.000
568	A	626	GLU	-1	-0.763	-0.853	61.221	0.030	0.030	0.000	0.000	0.000	0.000
569	A	627	CYS	0	-0.048	-0.018	61.299	0.002	0.002	0.000	0.000	0.000	0.000
570	A	628	LYS	1	0.923	0.970	57.714	-0.038	-0.038	0.000	0.000	0.000	0.000
571	A	629	ALA	0	0.005	0.010	57.072	0.002	0.002	0.000	0.000	0.000	0.000
572	A	630	LEU	0	0.045	0.013	56.642	0.002	0.002	0.000	0.000	0.000	0.000
573	A	631	LYS	1	0.828	0.911	57.726	-0.044	-0.044	0.000	0.000	0.000	0.000
574	A	632	ARG	1	0.912	0.974	52.359	-0.044	-0.044	0.000	0.000	0.000	0.000
575	A	633	VAL	0	0.035	0.017	52.874	0.003	0.003	0.000	0.000	0.000	0.000
576	A	634	ARG	1	0.798	0.904	53.080	-0.047	-0.047	0.000	0.000	0.000	0.000
577	A	635	ASP	-1	-0.848	-0.912	54.557	0.052	0.052	0.000	0.000	0.000	0.000
578	A	636	GLU	-1	-0.979	-0.990	51.533	0.055	0.055	0.000	0.000	0.000	0.000
579	A	637	MET	0	-0.015	-0.005	49.198	0.003	0.003	0.000	0.000	0.000	0.000
580	A	638	GLY	0	-0.039	-0.011	49.163	0.003	0.003	0.000	0.000	0.000	0.000
581	A	639	LEU	0	-0.007	0.014	48.586	0.002	0.002	0.000	0.000	0.000	0.000
582	A	640	THR	0	-0.028	-0.031	52.107	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	641	ASN	0	-0.049	-0.034	52.322	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	642	VAL	0	0.021	0.015	54.916	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	643	GLU	-1	-0.855	-0.927	57.422	0.042	0.042	0.000	0.000	0.000	0.000
586	A	644	ILE	0	0.013	0.015	61.171	0.000	0.000	0.000	0.000	0.000	0.000
587	A	645	MET	0	-0.011	-0.034	63.485	0.000	0.000	0.000	0.000	0.000	0.000
588	A	646	ILE	0	-0.030	-0.016	66.120	0.000	0.000	0.000	0.000	0.000	0.000
589	A	647	PRO	0	0.025	0.017	68.256	0.000	0.000	0.000	0.000	0.000	0.000
590	A	648	PHE	0	-0.033	-0.038	71.004	0.000	0.000	0.000	0.000	0.000	0.000
591	A	649	VAL	0	0.001	0.020	73.630	0.000	0.000	0.000	0.000	0.000	0.000
592	A	650	ARG	1	0.892	0.949	76.282	-0.019	-0.019	0.000	0.000	0.000	0.000
593	A	651	THR	0	-0.010	-0.008	79.911	0.000	0.000	0.000	0.000	0.000	0.000
594	A	652	LEU	0	0.057	0.007	80.033	0.001	0.001	0.000	0.000	0.000	0.000
595	A	653	GLY	0	0.027	0.025	80.441	0.001	0.001	0.000	0.000	0.000	0.000
596	A	654	GLU	-1	-0.823	-0.917	77.550	0.022	0.022	0.000	0.000	0.000	0.000
597	A	655	ALA	0	0.027	0.004	75.803	0.001	0.001	0.000	0.000	0.000	0.000
598	A	656	GLU	-1	-0.941	-0.957	75.553	0.026	0.026	0.000	0.000	0.000	0.000
599	A	657	ALA	0	0.009	0.002	76.632	0.001	0.001	0.000	0.000	0.000	0.000
600	A	658	VAL	0	0.032	0.016	71.089	0.001	0.001	0.000	0.000	0.000	0.000
601	A	659	VAL	0	-0.022	-0.005	71.591	0.001	0.001	0.000	0.000	0.000	0.000
602	A	660	LYS	1	0.927	0.963	71.974	-0.025	-0.025	0.000	0.000	0.000	0.000
603	A	661	ALA	0	0.043	0.028	71.555	0.001	0.001	0.000	0.000	0.000	0.000
604	A	662	LEU	0	-0.013	-0.014	66.331	0.001	0.001	0.000	0.000	0.000	0.000
605	A	663	LYS	1	0.921	0.973	67.626	-0.033	-0.033	0.000	0.000	0.000	0.000
606	A	664	GLU	-1	-0.966	-0.984	68.802	0.029	0.029	0.000	0.000	0.000	0.000
607	A	665	ASN	0	-0.039	-0.005	65.456	0.001	0.001	0.000	0.000	0.000	0.000
608	A	666	GLY	0	-0.046	-0.025	64.209	0.002	0.002	0.000	0.000	0.000	0.000
609	A	667	LEU	0	0.011	-0.004	61.389	0.002	0.002	0.000	0.000	0.000	0.000
610	A	668	GLU	-1	-0.881	-0.966	65.060	0.037	0.037	0.000	0.000	0.000	0.000
611	A	669	ARG	1	0.893	0.950	65.783	-0.034	-0.034	0.000	0.000	0.000	0.000
612	A	670	GLY	0	-0.001	0.014	65.743	0.000	0.000	0.000	0.000	0.000	0.000
613	A	671	LYS	1	0.877	0.947	62.678	-0.042	-0.042	0.000	0.000	0.000	0.000
614	A	672	ASN	0	-0.051	-0.053	56.489	0.001	0.001	0.000	0.000	0.000	0.000
615	A	673	GLY	0	0.029	0.014	59.568	0.001	0.001	0.000	0.000	0.000	0.000
616	A	674	LEU	0	-0.047	-0.002	61.532	0.000	0.000	0.000	0.000	0.000	0.000
617	A	675	ARG	1	0.904	0.939	62.123	-0.042	-0.042	0.000	0.000	0.000	0.000
618	A	676	LEU	0	-0.009	-0.006	64.181	0.000	0.000	0.000	0.000	0.000	0.000
619	A	677	ILE	0	-0.015	0.005	65.275	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	678	MET	0	-0.009	0.019	68.068	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	679	MET	0	-0.024	-0.002	68.911	0.001	0.001	0.000	0.000	0.000	0.000
622	A	680	CYS	0	-0.059	-0.023	70.997	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	681	GLU	-1	-0.755	-0.903	72.412	0.022	0.022	0.000	0.000	0.000	0.000
624	A	682	LEU	0	0.021	0.030	75.457	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	683	PRO	0	0.031	-0.013	79.071	0.001	0.001	0.000	0.000	0.000	0.000
626	A	684	SER	0	-0.020	-0.017	81.764	0.000	0.000	0.000	0.000	0.000	0.000
627	A	685	ASN	0	0.007	-0.017	76.828	0.001	0.001	0.000	0.000	0.000	0.000
628	A	686	ALA	0	0.050	0.032	79.496	0.001	0.001	0.000	0.000	0.000	0.000
629	A	687	VAL	0	-0.021	-0.021	80.740	0.000	0.000	0.000	0.000	0.000	0.000
630	A	688	LEU	0	-0.074	-0.020	82.743	0.000	0.000	0.000	0.000	0.000	0.000
631	A	689	ALA	0	0.064	0.043	78.921	0.001	0.001	0.000	0.000	0.000	0.000
632	A	690	GLU	-1	-0.872	-0.958	78.897	0.026	0.026	0.000	0.000	0.000	0.000
633	A	691	GLN	0	0.016	0.000	80.108	0.001	0.001	0.000	0.000	0.000	0.000
634	A	692	PHE	0	0.023	0.002	77.249	0.001	0.001	0.000	0.000	0.000	0.000
635	A	693	LEU	0	0.000	0.012	73.676	0.001	0.001	0.000	0.000	0.000	0.000
636	A	694	GLN	0	-0.064	-0.032	75.189	0.001	0.001	0.000	0.000	0.000	0.000
637	A	695	TYR	0	-0.071	-0.036	74.933	0.001	0.001	0.000	0.000	0.000	0.000
638	A	696	PHE	0	-0.025	-0.008	70.407	0.001	0.001	0.000	0.000	0.000	0.000
639	A	697	ASP	-1	-0.865	-0.956	67.694	0.038	0.038	0.000	0.000	0.000	0.000
640	A	698	GLY	0	-0.007	-0.014	69.395	0.001	0.001	0.000	0.000	0.000	0.000
641	A	699	PHE	0	-0.027	-0.013	70.405	0.000	0.000	0.000	0.000	0.000	0.000
642	A	700	SER	0	0.032	0.007	65.934	0.001	0.001	0.000	0.000	0.000	0.000
643	A	701	ILE	0	0.001	-0.007	69.050	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	702	GLY	0	0.054	0.028	70.372	0.000	0.000	0.000	0.000	0.000	0.000
645	A	703	SER	0	0.016	0.002	71.588	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	704	ASN	0	0.034	0.031	71.701	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	705	ASP	-1	-0.858	-0.933	73.483	0.018	0.018	0.000	0.000	0.000	0.000
648	A	706	MET	0	-0.004	0.032	75.530	0.000	0.000	0.000	0.000	0.000	0.000
649	A	707	THR	0	-0.022	-0.048	76.307	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	708	GLN	0	0.016	0.007	75.118	-0.002	-0.002	0.000	0.000	0.000	0.000
651	A	709	LEU	0	-0.001	0.003	78.826	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	710	THR	0	-0.100	-0.056	81.076	0.000	0.000	0.000	0.000	0.000	0.000
653	A	711	LEU	0	-0.047	-0.035	81.624	0.000	0.000	0.000	0.000	0.000	0.000
654	A	712	GLY	0	-0.021	0.015	83.849	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	713	LEU	0	-0.063	-0.035	81.315	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	714	ASP	-1	-0.837	-0.930	77.705	0.013	0.013	0.000	0.000	0.000	0.000
657	A	715	ARG	1	0.889	0.934	70.760	-0.016	-0.016	0.000	0.000	0.000	0.000
658	A	716	ASP	-1	-0.897	-0.946	73.867	0.012	0.012	0.000	0.000	0.000	0.000
659	A	717	SER	0	-0.057	-0.021	76.405	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	718	GLY	0	0.031	0.001	79.680	0.000	0.000	0.000	0.000	0.000	0.000
661	A	719	LEU	0	-0.053	-0.030	80.490	0.000	0.000	0.000	0.000	0.000	0.000
662	A	720	VAL	0	-0.012	-0.012	82.532	0.000	0.000	0.000	0.000	0.000	0.000
663	A	721	SER	0	0.000	0.013	78.439	0.000	0.000	0.000	0.000	0.000	0.000
664	A	722	GLU	-1	-0.959	-0.962	79.641	0.009	0.009	0.000	0.000	0.000	0.000
665	A	723	SER	0	-0.019	-0.018	81.462	0.000	0.000	0.000	0.000	0.000	0.000
666	A	724	PHE	0	-0.070	-0.028	74.504	0.001	0.001	0.000	0.000	0.000	0.000
667	A	725	ASP	-1	-0.786	-0.906	77.789	0.014	0.014	0.000	0.000	0.000	0.000
668	A	726	GLU	-1	-0.897	-0.951	72.355	0.019	0.019	0.000	0.000	0.000	0.000
669	A	727	ARG	1	0.828	0.916	76.100	-0.014	-0.014	0.000	0.000	0.000	0.000
670	A	728	ASN	0	0.054	0.021	78.620	0.000	0.000	0.000	0.000	0.000	0.000
671	A	729	PRO	0	0.017	-0.002	81.771	0.001	0.001	0.000	0.000	0.000	0.000
672	A	730	ALA	0	0.015	0.012	84.003	0.001	0.001	0.000	0.000	0.000	0.000
673	A	731	VAL	0	0.011	0.009	77.939	0.001	0.001	0.000	0.000	0.000	0.000
674	A	732	LYS	1	0.937	0.978	78.278	-0.017	-0.017	0.000	0.000	0.000	0.000
675	A	733	VAL	0	0.004	0.007	80.494	0.001	0.001	0.000	0.000	0.000	0.000
676	A	734	MET	0	-0.027	-0.007	80.335	0.001	0.001	0.000	0.000	0.000	0.000
677	A	735	LEU	0	-0.018	-0.011	75.036	0.001	0.001	0.000	0.000	0.000	0.000
678	A	736	HIS	0	-0.025	-0.017	77.406	0.001	0.001	0.000	0.000	0.000	0.000
679	A	737	LEU	0	-0.046	-0.020	79.529	0.001	0.001	0.000	0.000	0.000	0.000
680	A	738	ALA	0	0.036	0.007	76.001	0.001	0.001	0.000	0.000	0.000	0.000
681	A	739	ILE	0	-0.005	0.008	73.109	0.001	0.001	0.000	0.000	0.000	0.000
682	A	740	SER	0	0.026	0.006	75.685	0.001	0.001	0.000	0.000	0.000	0.000
683	A	741	ALA	0	-0.027	-0.007	78.164	0.001	0.001	0.000	0.000	0.000	0.000
684	A	742	CYS	0	-0.042	-0.017	72.897	0.001	0.001	0.000	0.000	0.000	0.000
685	A	743	ARG	1	0.881	0.960	71.452	-0.029	-0.029	0.000	0.000	0.000	0.000
686	A	744	LYS	1	0.858	0.940	75.073	-0.025	-0.025	0.000	0.000	0.000	0.000
687	A	745	GLN	0	-0.103	-0.046	75.158	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	746	ASN	0	-0.068	-0.031	71.299	0.001	0.001	0.000	0.000	0.000	0.000
689	A	747	LYS	1	0.863	0.938	70.349	-0.031	-0.031	0.000	0.000	0.000	0.000
690	A	748	TYR	0	0.019	0.024	64.190	0.000	0.000	0.000	0.000	0.000	0.000
691	A	749	VAL	0	0.058	0.017	68.484	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	750	GLY	0	0.032	0.033	66.870	0.001	0.001	0.000	0.000	0.000	0.000
693	A	751	ILE	0	-0.009	0.008	67.398	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	752	CYS	0	-0.014	-0.013	66.304	0.001	0.001	0.000	0.000	0.000	0.000
695	A	753	GLY	0	0.049	0.024	66.283	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	754	GLN	0	0.055	0.010	63.140	0.002	0.002	0.000	0.000	0.000	0.000
697	A	755	GLY	0	0.073	0.063	67.176	0.000	0.000	0.000	0.000	0.000	0.000
698	A	756	PRO	0	-0.061	-0.048	66.997	0.000	0.000	0.000	0.000	0.000	0.000
699	A	757	SER	0	0.022	0.017	64.686	0.000	0.000	0.000	0.000	0.000	0.000
700	A	758	ASP	-1	-0.949	-0.976	66.565	0.016	0.016	0.000	0.000	0.000	0.000
701	A	759	HIS	0	-0.054	-0.033	69.202	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	760	PRO	0	0.093	0.048	68.823	0.001	0.001	0.000	0.000	0.000	0.000
703	A	761	ASP	-1	-0.853	-0.935	70.766	0.018	0.018	0.000	0.000	0.000	0.000
704	A	762	PHE	0	-0.079	-0.040	71.918	0.000	0.000	0.000	0.000	0.000	0.000
705	A	763	ALA	0	0.047	0.015	68.616	0.001	0.001	0.000	0.000	0.000	0.000
706	A	764	LYS	1	0.840	0.928	70.636	-0.019	-0.019	0.000	0.000	0.000	0.000
707	A	765	TRP	0	0.038	0.014	72.640	0.001	0.001	0.000	0.000	0.000	0.000
708	A	766	LEU	0	0.004	0.001	70.495	0.001	0.001	0.000	0.000	0.000	0.000
709	A	767	VAL	0	-0.029	-0.015	68.568	0.001	0.001	0.000	0.000	0.000	0.000
710	A	768	GLU	-1	-0.985	-0.989	71.430	0.022	0.022	0.000	0.000	0.000	0.000
711	A	769	GLU	-1	-0.849	-0.912	74.916	0.023	0.023	0.000	0.000	0.000	0.000
712	A	770	GLY	0	-0.036	-0.021	72.333	0.001	0.001	0.000	0.000	0.000	0.000
713	A	771	ILE	0	-0.033	-0.014	68.335	0.001	0.001	0.000	0.000	0.000	0.000
714	A	772	GLU	-1	-0.908	-0.964	65.289	0.039	0.039	0.000	0.000	0.000	0.000
715	A	773	SER	0	-0.092	-0.066	63.381	0.001	0.001	0.000	0.000	0.000	0.000
716	A	774	VAL	0	0.065	0.025	63.832	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	775	SER	0	-0.039	-0.005	61.964	0.002	0.002	0.000	0.000	0.000	0.000
718	A	776	LEU	0	-0.023	-0.002	60.887	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	777	ASN	0	0.039	0.015	59.649	0.003	0.003	0.000	0.000	0.000	0.000
720	A	778	PRO	0	0.024	0.008	54.346	0.000	0.000	0.000	0.000	0.000	0.000
721	A	779	ASP	-1	-0.918	-0.960	56.249	0.022	0.022	0.000	0.000	0.000	0.000
722	A	780	THR	0	0.053	0.037	57.126	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	781	VAL	0	-0.057	-0.024	56.236	0.000	0.000	0.000	0.000	0.000	0.000
724	A	782	ILE	0	0.022	0.001	53.420	0.001	0.001	0.000	0.000	0.000	0.000
725	A	783	GLU	-1	-0.852	-0.934	57.402	0.024	0.024	0.000	0.000	0.000	0.000
726	A	784	THR	0	0.035	0.013	60.645	-0.001	-0.001	0.000	0.000	0.000	0.000
727	A	785	TRP	0	-0.052	-0.028	55.799	0.000	0.000	0.000	0.000	0.000	0.000
728	A	786	LEU	0	-0.042	-0.024	57.230	0.001	0.001	0.000	0.000	0.000	0.000
729	A	787	TYR	0	0.010	0.008	61.128	0.000	0.000	0.000	0.000	0.000	0.000
730	A	788	LEU	0	0.013	-0.010	64.237	0.000	0.000	0.000	0.000	0.000	0.000
731	A	789	ALA	0	-0.054	-0.032	61.535	0.000	0.000	0.000	0.000	0.000	0.000
732	A	790	ASN	0	-0.064	-0.031	63.530	0.001	0.001	0.000	0.000	0.000	0.000
733	A	791	GLU	-1	-0.924	-0.955	65.153	0.021	0.021	0.000	0.000	0.000	0.000
734	A	792	LEU	0	-0.119	-0.042	64.632	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:4:ASN)