FMO DATABASE

FMODB ID: N6R7Q

Calculation Name: 2F2H-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 4-nitrophenyl 6-thio-6-s-alpha-d-xylopyranosyl-beta-d-glucopyranoside | 3[n-morpholino]propane sulfonic acid

Ligand 3-letter code: XTG | MPO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F2H

Chain ID: A

ChEMBL ID:

UniProt ID: P31434

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	773
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-21234073.166327
FMO2-HF: Nuclear repulsion	20922862.831747
FMO2-HF: Total energy	-311210.334581
FMO2-MP2: Total energy	-312114.963104

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-310.826	-300.745	24.661	-15.351	-19.387	-0.163

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.884

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	3	ILE	0	0.013	0.010	2.515	-0.281	3.151	0.738	-1.556	-2.613	-0.007
4	A	4	SER	0	-0.061	-0.069	4.871	6.122	6.266	-0.001	-0.010	-0.133	0.000
14	A	14	LEU	0	-0.029	0.020	3.910	-0.349	-0.151	0.000	-0.023	-0.175	0.000
140	A	140	VAL	0	-0.033	-0.018	3.254	0.073	0.539	0.042	-0.093	-0.415	0.000
149	A	149	TYR	0	0.007	0.001	2.925	-3.817	-1.106	1.380	-0.955	-3.136	-0.014
150	A	150	MET	0	-0.027	0.025	4.772	1.841	1.886	-0.001	-0.003	-0.040	0.000
151	A	151	PHE	0	-0.052	-0.043	4.543	-4.344	-4.197	-0.001	-0.009	-0.137	0.000
178	A	178	THR	0	-0.041	-0.005	3.539	3.312	3.471	0.001	-0.033	-0.127	0.000
180	A	180	GLU	-1	-0.817	-0.874	2.950	-87.733	-84.401	0.066	-1.888	-1.510	-0.018
217	A	217	SER	0	-0.006	-0.040	1.924	-22.928	-24.287	8.919	-3.561	-3.999	-0.039
218	A	218	PHE	0	-0.003	-0.018	3.591	-4.178	-3.641	0.009	-0.297	-0.249	-0.002
219	A	219	GLU	-1	-0.780	-0.867	1.812	-109.325	-111.474	12.666	-5.866	-4.650	-0.073
220	A	220	VAL	0	0.019	0.009	4.908	6.079	6.117	-0.001	-0.006	-0.031	0.000
229	A	229	GLN	0	-0.005	0.006	3.768	10.398	10.622	-0.001	-0.061	-0.161	0.000
231	A	231	SER	0	-0.017	-0.011	2.713	-3.431	-1.469	0.846	-0.981	-1.827	-0.010
232	A	232	VAL	0	0.034	0.014	4.612	-2.090	-1.896	-0.001	-0.009	-0.184	0.000
5	A	5	ASP	-1	-0.880	-0.943	8.237	-26.761	-26.761	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.027	0.017	10.858	2.391	2.391	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.094	-0.077	12.751	-1.984	-1.984	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.009	-0.006	15.401	0.269	0.269	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.021	0.030	13.744	1.086	1.086	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.010	-0.002	8.120	-1.497	-1.497	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.039	-0.020	5.813	2.700	2.700	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.043	0.007	8.586	0.892	0.892	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.058	0.051	9.544	-1.209	-1.209	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.008	0.002	7.807	1.079	1.079	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.017	-0.011	6.219	-1.455	-1.455	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.027	-0.004	9.620	1.910	1.910	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.026	-0.011	10.044	-0.781	-0.781	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.008	0.026	13.283	1.047	1.047	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.063	-0.049	16.136	-0.459	-0.459	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.007	0.001	19.008	0.582	0.582	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.014	-0.004	21.809	-0.253	-0.253	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.058	-0.014	23.748	0.293	0.293	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.930	-0.968	25.203	-9.304	-9.304	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.053	-0.040	25.529	-0.483	-0.483	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.809	-0.871	27.241	-9.688	-9.688	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.076	-0.046	28.115	-0.292	-0.292	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.008	-0.003	27.047	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.859	-0.927	30.115	-9.159	-9.159	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.055	-0.021	31.172	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.814	-0.910	25.633	-11.922	-11.922	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.042	-0.011	24.789	0.474	0.474	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.006	0.001	22.730	-0.619	-0.619	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.030	-0.020	21.747	0.410	0.410	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.002	0.004	21.023	-0.867	-0.867	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.015	-0.006	18.498	0.302	0.302	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.047	0.028	18.963	-0.374	-0.374	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.009	-0.004	15.947	-0.267	-0.267	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.779	0.868	17.827	11.408	11.408	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.779	-0.857	21.144	-10.431	-10.431	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.006	-0.010	23.630	0.100	0.100	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.820	0.881	26.417	10.473	10.473	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.911	-0.945	29.759	-8.756	-8.756	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.972	0.967	29.979	7.884	7.884	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.011	-0.006	30.919	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.034	0.001	26.226	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.053	-0.030	25.763	-0.238	-0.238	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.029	0.023	26.211	0.133	0.133	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.878	-0.940	23.703	-10.536	-10.536	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.034	-0.037	20.309	-0.386	-0.386	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.039	-0.010	16.006	0.170	0.170	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.033	0.021	18.373	0.252	0.252	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.052	-0.018	11.439	-0.731	-0.731	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.018	0.012	16.810	0.935	0.935	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.033	-0.016	16.735	-0.838	-0.838	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.838	0.899	18.842	12.526	12.526	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.019	-0.016	20.058	-0.800	-0.800	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.090	0.048	19.760	0.545	0.545	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.019	-0.019	24.146	-0.257	-0.257	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.009	0.028	23.623	0.358	0.358	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.022	-0.023	26.674	0.599	0.599	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.785	-0.881	28.290	-10.592	-10.592	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.010	0.009	28.000	-0.211	-0.211	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.041	-0.013	22.554	-0.560	-0.560	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.006	0.007	21.610	0.496	0.496	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.010	-0.007	19.957	-0.798	-0.798	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.009	-0.014	16.621	0.665	0.665	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.835	0.911	16.012	14.509	14.509	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.010	0.005	12.550	0.793	0.793	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.818	-0.910	13.202	-15.685	-15.685	0.000	0.000	0.000	0.000
71	A	71	HIS	1	0.853	0.910	12.151	17.485	17.485	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.050	-0.031	13.844	0.916	0.916	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.026	-0.009	15.820	0.045	0.045	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.026	-0.001	18.326	0.248	0.248	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.025	-0.004	14.990	0.141	0.141	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.007	-0.009	17.004	0.139	0.139	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.016	-0.007	15.366	-0.488	-0.488	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.058	0.038	17.678	0.428	0.428	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.044	18.614	-0.726	-0.726	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.034	0.004	19.601	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.011	-0.012	18.646	-1.316	-1.316	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.018	0.008	14.261	0.733	0.733	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.034	-0.006	20.918	0.373	0.373	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.021	-0.009	20.408	0.160	0.160	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.048	-0.028	24.727	0.493	0.493	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.031	-0.019	23.376	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.007	27.534	0.307	0.307	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.002	-0.011	28.284	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.886	-0.939	31.790	-8.960	-8.960	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.037	-0.006	29.853	0.245	0.245	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.943	0.966	32.782	8.613	8.613	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.002	0.011	29.410	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.116	-0.060	31.432	0.462	0.462	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.004	0.009	29.498	-0.417	-0.417	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.942	-0.961	30.897	-8.852	-8.852	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.034	0.015	30.690	-0.519	-0.519	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.001	0.005	31.778	0.317	0.317	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.910	-0.958	32.150	-8.604	-8.604	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.952	0.969	31.089	9.306	9.306	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.009	-0.008	27.839	-0.396	-0.396	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.021	0.023	26.082	0.409	0.409	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.873	-0.919	26.252	-11.299	-11.299	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.020	25.390	0.333	0.333	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.924	0.954	26.720	9.597	9.597	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.034	0.009	27.771	0.415	0.415	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.012	0.014	29.266	-0.245	-0.245	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.016	-0.021	30.216	0.388	0.388	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.037	-0.002	23.127	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.027	-0.053	26.593	0.143	0.143	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.010	0.009	21.729	-0.536	-0.536	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.888	0.931	23.427	12.056	12.056	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.009	0.009	21.114	-0.601	-0.601	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.044	-0.024	23.477	0.745	0.745	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.845	0.913	24.356	9.671	9.671	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.009	-0.004	26.940	0.122	0.122	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.890	-0.942	25.639	-10.730	-10.730	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.022	-0.013	24.023	-0.373	-0.373	0.000	0.000	0.000	0.000
118	A	118	TRP	0	0.045	0.025	17.256	0.370	0.370	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.044	-0.048	20.169	-0.676	-0.676	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.011	0.020	16.644	0.549	0.549	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.792	-0.865	19.389	-14.234	-14.234	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.050	0.011	17.382	0.319	0.319	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.042	-0.012	22.684	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.842	0.906	25.132	12.307	12.307	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.050	-0.047	27.961	0.208	0.208	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.031	0.018	30.029	0.310	0.310	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.912	-0.941	28.670	-10.523	-10.523	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.783	0.862	19.426	14.947	14.947	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.039	-0.007	22.072	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.023	-0.010	17.052	-0.717	-0.717	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.009	-0.008	17.697	1.003	1.003	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.019	-0.019	13.247	-0.811	-0.811	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.047	-0.039	15.980	1.063	1.063	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.057	0.025	15.449	-1.252	-1.252	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.930	0.961	13.165	16.546	16.546	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.062	-0.035	11.179	-3.173	-3.173	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.030	0.012	9.663	-1.525	-1.525	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.004	9.672	1.405	1.405	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.034	-0.054	7.493	-1.552	-1.552	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.033	0.015	5.713	0.248	0.248	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.785	-0.888	5.590	-27.597	-27.597	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.080	-0.071	7.521	1.721	1.721	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.088	-0.061	8.705	2.754	2.754	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.054	-0.041	6.456	1.555	1.555	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.054	-0.020	10.688	0.753	0.753	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.861	0.940	6.933	24.207	24.207	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.008	-0.018	6.646	-0.473	-0.473	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.705	-0.804	6.388	-18.545	-18.545	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.789	0.868	7.992	29.074	29.074	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.012	0.025	10.699	2.143	2.143	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.791	-0.863	13.430	-19.142	-19.142	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	0.015	13.399	0.316	0.316	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.016	-0.025	17.001	0.402	0.402	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.012	-0.020	19.894	-0.572	-0.572	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.008	0.006	21.325	0.516	0.516	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.773	-0.851	18.515	-16.431	-16.431	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.011	-0.004	17.831	-1.185	-1.185	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.013	-0.002	12.813	0.334	0.334	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.027	-0.029	15.969	-0.171	-0.171	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.046	0.028	15.910	-0.525	-0.525	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.028	-0.015	9.895	-0.662	-0.662	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.009	0.016	13.480	-1.021	-1.021	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.797	-0.893	16.240	-14.207	-14.207	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.819	0.879	11.047	24.405	24.405	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.059	0.036	16.503	0.624	0.624	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.005	0.001	12.856	1.158	1.158	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.033	0.011	16.066	0.980	0.980	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.023	0.014	16.269	-1.018	-1.018	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.007	0.011	16.285	-0.437	-0.437	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.818	0.875	11.697	19.724	19.724	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.004	-0.008	11.474	-2.267	-2.267	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.008	0.003	10.866	1.581	1.581	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.050	-0.005	9.152	-1.386	-1.386	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.006	-0.014	5.494	6.965	6.965	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.021	0.003	6.359	4.346	4.346	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.021	-0.013	9.633	1.210	1.210	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.023	0.024	11.445	-0.560	-0.560	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.934	0.963	9.067	27.254	27.254	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.850	-0.911	16.116	-13.625	-13.625	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.039	0.017	17.143	0.078	0.078	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.019	0.001	18.203	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.005	-0.031	19.473	-0.651	-0.651	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.003	0.007	20.067	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.055	-0.020	15.427	-0.550	-0.550	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.816	-0.919	10.219	-23.866	-23.866	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.104	-0.058	11.870	-0.846	-0.846	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.054	0.026	13.574	0.772	0.772	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.009	0.015	15.651	-0.597	-0.597	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.754	0.869	17.576	14.361	14.361	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.014	0.004	12.120	-2.142	-2.142	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.035	0.015	14.117	0.813	0.813	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.008	0.016	11.584	-1.005	-1.005	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.004	-0.007	12.742	0.349	0.349	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.025	0.009	12.069	-1.076	-1.076	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.007	0.013	15.048	0.985	0.985	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.024	-0.028	16.697	-0.466	-0.466	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.005	19.309	0.236	0.236	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.887	0.968	21.323	15.053	15.053	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.035	0.014	22.923	0.380	0.380	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.068	-0.057	17.191	0.326	0.326	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.032	0.002	18.288	-0.353	-0.353	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.039	-0.009	13.774	0.486	0.486	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.014	0.005	15.606	-0.626	-0.626	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.007	0.005	10.348	0.532	0.532	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.040	-0.043	13.672	-0.171	-0.171	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.016	0.006	11.733	0.395	0.395	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.006	0.004	13.358	-1.057	-1.057	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.043	0.027	10.551	0.836	0.836	0.000	0.000	0.000	0.000
215	A	215	CYS	0	-0.066	-0.011	6.221	-0.495	-0.495	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.014	0.006	7.351	-0.812	-0.812	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.045	0.036	8.676	2.902	2.902	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.037	-0.042	5.098	2.922	2.922	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.725	-0.812	5.876	-50.146	-50.146	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.888	0.946	7.793	31.077	31.077	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.021	0.008	11.050	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.010	0.004	12.976	0.540	0.540	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.847	0.917	11.232	22.019	22.019	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.013	0.016	9.470	-2.424	-2.424	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.004	-0.009	5.437	-3.783	-3.783	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.841	-0.896	5.644	-24.864	-24.864	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.041	-0.051	6.556	2.590	2.590	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.717	-0.820	8.549	-19.172	-19.172	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.033	-0.016	11.283	0.899	0.899	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.014	0.013	8.315	-1.511	-1.511	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.817	-0.900	11.216	-14.693	-14.693	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.040	-0.047	12.797	-0.914	-0.914	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.023	0.022	15.325	0.981	0.981	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.001	0.010	17.657	-0.720	-0.720	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.025	-0.018	19.725	0.887	0.887	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.766	-0.885	22.233	-11.986	-11.986	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.013	0.014	25.071	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.034	-0.025	26.727	0.366	0.366	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.055	0.020	27.426	-0.262	-0.262	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.050	0.012	24.730	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.855	0.905	25.729	9.550	9.550	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.052	-0.013	28.178	0.160	0.160	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.003	0.028	21.411	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.043	0.014	22.304	-0.246	-0.246	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.813	-0.847	25.044	-10.186	-10.186	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.802	0.870	25.604	11.285	11.285	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.059	0.021	19.291	-0.191	-0.191	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.009	-0.010	23.625	0.099	0.099	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.911	0.974	26.147	10.215	10.215	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.005	0.004	20.929	0.176	0.176	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.021	-0.015	21.090	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.025	0.007	24.517	0.051	0.051	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.787	0.894	26.972	10.115	10.115	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.018	-0.004	27.761	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.045	0.044	29.913	0.323	0.323	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.006	-0.006	33.114	-0.223	-0.223	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.001	0.013	33.842	0.141	0.141	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.111	0.093	36.662	0.119	0.119	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.030	0.015	39.850	-0.120	-0.120	0.000	0.000	0.000	0.000
267	A	267	TRP	0	-0.002	-0.030	39.930	-0.133	-0.133	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.003	-0.001	37.254	-0.142	-0.142	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.033	-0.028	36.295	-0.295	-0.295	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.042	0.031	38.900	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.050	-0.020	39.383	-0.273	-0.273	0.000	0.000	0.000	0.000
272	A	272	TRP	0	-0.006	-0.023	36.281	0.082	0.082	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.002	0.007	38.881	-0.155	-0.155	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.004	-0.010	36.334	-0.109	-0.109	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.028	0.019	39.230	0.076	0.076	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.053	-0.039	37.469	0.038	0.038	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.027	0.002	33.073	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.047	-0.021	36.138	0.051	0.051	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.053	-0.029	38.437	0.125	0.125	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.005	0.004	41.733	-0.107	-0.107	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.031	-0.040	38.387	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.758	-0.864	45.241	-6.317	-6.317	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.768	-0.890	48.552	-6.132	-6.132	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.010	0.011	50.552	0.027	0.027	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.029	-0.025	47.239	0.012	0.012	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.022	-0.006	45.306	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.022	-0.028	47.865	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.024	-0.006	50.258	0.016	0.016	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.022	-0.022	46.305	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.005	0.000	46.399	-0.070	-0.070	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.842	-0.920	49.047	-5.979	-5.979	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.029	0.022	51.112	0.058	0.058	0.000	0.000	0.000	0.000
293	A	293	MET	0	-0.044	-0.022	44.721	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.017	0.020	49.481	0.029	0.029	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.884	-0.947	52.597	-5.821	-5.821	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.810	0.908	50.399	6.271	6.271	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.045	-0.023	51.922	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.023	-0.012	46.829	-0.090	-0.090	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.009	-0.005	46.824	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.023	-0.020	43.007	-0.191	-0.191	0.000	0.000	0.000	0.000
301	A	301	HIS	0	0.000	0.000	43.121	-0.042	-0.042	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.009	0.012	39.372	0.056	0.056	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.025	0.008	41.883	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.033	-0.036	34.826	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.031	0.003	39.391	0.029	0.029	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.820	-0.922	34.305	-9.579	-9.579	0.000	0.000	0.000	0.000
307	A	307	CYS	0	0.008	-0.002	33.318	0.115	0.115	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.016	-0.012	36.168	0.038	0.038	0.000	0.000	0.000	0.000
309	A	309	TRP	0	-0.020	-0.006	37.367	0.309	0.309	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.022	0.031	35.886	0.141	0.141	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.871	0.932	40.274	7.025	7.025	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.042	0.019	38.253	-0.192	-0.192	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.054	-0.053	35.776	0.179	0.179	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.035	-0.014	36.938	0.112	0.112	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.024	-0.001	33.198	-0.180	-0.180	0.000	0.000	0.000	0.000
316	A	316	CYS	0	-0.031	-0.015	33.224	-0.164	-0.164	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.724	-0.838	34.868	-8.018	-8.018	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.002	-0.036	35.041	0.143	0.143	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.937	-0.955	39.736	-6.970	-6.970	0.000	0.000	0.000	0.000
320	A	320	TRP	0	0.049	0.006	42.496	-0.102	-0.102	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.793	-0.904	44.062	-6.873	-6.873	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.015	-0.003	45.670	0.080	0.080	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.063	-0.039	48.520	0.149	0.149	0.000	0.000	0.000	0.000
324	A	324	THR	0	-0.051	-0.010	45.701	0.061	0.061	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.018	-0.028	44.017	0.012	0.012	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.007	0.009	48.939	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.811	-0.902	51.946	-5.896	-5.896	0.000	0.000	0.000	0.000
328	A	328	PRO	0	0.004	0.003	46.993	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.903	-0.941	49.063	-6.276	-6.276	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.012	0.000	50.427	0.019	0.019	0.000	0.000	0.000	0.000
331	A	331	MET	0	-0.029	0.004	46.243	0.021	0.021	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.037	-0.014	45.639	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.955	0.984	48.656	6.034	6.034	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.804	0.872	51.808	5.949	5.949	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.016	-0.006	46.878	0.026	0.026	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.798	0.888	45.804	6.967	6.967	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.047	-0.021	50.000	0.035	0.035	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.809	0.908	51.149	6.151	6.151	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.024	-0.007	50.860	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.072	-0.014	46.028	-0.129	-0.129	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.891	0.962	42.727	7.233	7.233	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.009	-0.019	42.516	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.042	-0.009	36.390	-0.160	-0.160	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.031	0.010	37.605	0.156	0.156	0.000	0.000	0.000	0.000
345	A	345	TRP	0	-0.032	-0.031	30.531	-0.176	-0.176	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.035	0.027	31.830	0.249	0.249	0.000	0.000	0.000	0.000
347	A	347	ASN	0	0.019	0.009	28.434	-0.116	-0.116	0.000	0.000	0.000	0.000
348	A	348	PRO	0	0.026	0.041	26.112	0.353	0.353	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.016	-0.023	23.048	-0.311	-0.311	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.023	0.023	29.805	0.318	0.318	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.033	0.023	32.597	-0.174	-0.174	0.000	0.000	0.000	0.000
352	A	352	GLN	0	0.010	0.001	34.251	0.114	0.114	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.842	0.927	36.316	7.722	7.722	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.035	-0.046	38.558	0.272	0.272	0.000	0.000	0.000	0.000
355	A	355	PRO	0	-0.015	-0.016	40.255	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	356	VAL	0	0.022	0.014	38.773	0.055	0.055	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.029	0.019	33.114	-0.068	-0.068	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.939	0.974	37.753	6.936	6.936	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.788	-0.863	40.263	-7.509	-7.509	0.000	0.000	0.000	0.000
360	A	360	LEU	0	0.019	0.002	35.281	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	361	GLN	0	-0.011	-0.001	35.831	-0.152	-0.152	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.952	-0.992	36.880	-7.246	-7.246	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.817	0.897	38.901	7.486	7.486	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.033	0.000	35.059	-0.081	-0.081	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.006	-0.022	33.779	-0.164	-0.164	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.026	-0.004	31.184	-0.234	-0.234	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.010	-0.002	23.380	0.129	0.129	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.976	0.997	27.747	9.391	9.391	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.881	0.936	23.418	11.419	11.419	0.000	0.000	0.000	0.000
370	A	370	PRO	0	0.025	-0.007	23.104	0.354	0.354	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.848	-0.881	26.255	-9.950	-9.950	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.033	-0.011	29.367	0.379	0.379	0.000	0.000	0.000	0.000
373	A	373	SER	0	-0.095	-0.069	29.815	0.190	0.190	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.024	0.000	30.060	-0.220	-0.220	0.000	0.000	0.000	0.000
375	A	375	TRP	0	-0.052	-0.030	22.019	0.045	0.045	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.060	-0.062	27.187	0.238	0.238	0.000	0.000	0.000	0.000
377	A	377	TRP	0	0.014	-0.001	20.653	-0.709	-0.709	0.000	0.000	0.000	0.000
378	A	378	ASP	-1	-0.834	-0.910	27.674	-9.756	-9.756	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.850	0.941	21.639	13.884	13.884	0.000	0.000	0.000	0.000
380	A	380	TRP	0	0.022	0.021	27.301	-0.106	-0.106	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.023	-0.019	28.992	0.672	0.672	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.038	0.014	31.280	-0.228	-0.228	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.035	0.009	31.941	0.159	0.159	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.061	0.001	27.173	0.092	0.092	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.032	0.020	28.869	-0.333	-0.333	0.000	0.000	0.000	0.000
386	A	386	ILE	0	-0.014	-0.012	23.862	-0.024	-0.024	0.000	0.000	0.000	0.000
387	A	387	TYR	0	0.000	0.000	28.038	0.304	0.304	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.745	-0.851	27.787	-11.548	-11.548	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.013	-0.034	27.104	0.286	0.286	0.000	0.000	0.000	0.000
390	A	390	THR	0	-0.018	-0.028	25.251	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	391	ASN	0	0.000	0.004	28.450	0.392	0.392	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.038	0.012	31.940	0.017	0.017	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.893	-0.943	34.418	-7.970	-7.970	0.000	0.000	0.000	0.000
394	A	394	ALA	0	-0.040	-0.011	32.814	0.151	0.151	0.000	0.000	0.000	0.000
395	A	395	CYS	0	-0.038	-0.007	31.504	-0.060	-0.060	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.890	0.942	34.114	7.590	7.590	0.000	0.000	0.000	0.000
397	A	397	TRP	0	-0.028	-0.028	37.050	0.108	0.108	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.010	-0.029	31.761	0.094	0.094	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.032	0.006	36.255	0.066	0.066	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.825	-0.906	37.592	-7.433	-7.433	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.875	0.955	38.788	7.816	7.816	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.009	0.006	34.561	0.099	0.099	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.930	0.956	39.208	7.857	7.857	0.000	0.000	0.000	0.000
404	A	404	GLY	0	-0.004	0.010	42.287	0.177	0.177	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.010	-0.009	39.293	0.130	0.130	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.007	0.003	40.858	0.095	0.095	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.046	-0.012	43.575	0.152	0.152	0.000	0.000	0.000	0.000
408	A	408	MET	0	-0.042	-0.008	45.939	0.095	0.095	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.020	0.012	46.626	0.080	0.080	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.046	-0.026	40.203	0.006	0.006	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.766	-0.883	41.806	-7.199	-7.199	0.000	0.000	0.000	0.000
412	A	412	CYS	0	-0.064	-0.009	36.706	-0.150	-0.150	0.000	0.000	0.000	0.000
413	A	413	PHE	0	0.083	0.022	34.218	0.100	0.100	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.797	0.901	28.941	10.525	10.525	0.000	0.000	0.000	0.000
415	A	415	THR	0	0.038	0.016	28.272	0.171	0.171	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.746	-0.864	27.497	-11.711	-11.711	0.000	0.000	0.000	0.000
417	A	417	PHE	0	-0.037	-0.027	24.185	0.017	0.017	0.000	0.000	0.000	0.000
418	A	418	GLY	0	0.053	0.021	23.077	0.031	0.031	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.760	-0.861	18.137	-14.500	-14.500	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.814	0.896	18.150	13.707	13.707	0.000	0.000	0.000	0.000
421	A	421	ILE	0	0.005	0.021	18.876	0.708	0.708	0.000	0.000	0.000	0.000
422	A	422	PRO	0	0.013	0.029	17.946	-1.207	-1.207	0.000	0.000	0.000	0.000
423	A	423	THR	0	-0.012	-0.026	14.654	-0.292	-0.292	0.000	0.000	0.000	0.000
424	A	424	ASP	-1	-0.835	-0.891	17.858	-13.956	-13.956	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.033	-0.031	20.156	0.707	0.707	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.028	-0.016	21.953	-0.424	-0.424	0.000	0.000	0.000	0.000
427	A	427	TRP	0	0.020	0.004	20.482	0.450	0.450	0.000	0.000	0.000	0.000
428	A	428	PHE	0	-0.008	-0.013	25.633	0.184	0.184	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.811	-0.891	25.620	-11.744	-11.744	0.000	0.000	0.000	0.000
430	A	430	GLY	0	-0.039	-0.007	25.010	0.035	0.035	0.000	0.000	0.000	0.000
431	A	431	SER	0	-0.114	-0.080	21.867	-0.568	-0.568	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.823	-0.935	15.276	-18.104	-18.104	0.000	0.000	0.000	0.000
433	A	433	PRO	0	-0.006	-0.008	17.495	-0.425	-0.425	0.000	0.000	0.000	0.000
434	A	434	GLN	0	0.001	-0.005	12.460	-1.514	-1.514	0.000	0.000	0.000	0.000
435	A	435	LYS	1	0.835	0.925	14.209	16.335	16.335	0.000	0.000	0.000	0.000
436	A	436	MET	0	0.034	0.012	16.130	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	437	HIS	1	0.745	0.888	14.259	19.751	19.751	0.000	0.000	0.000	0.000
438	A	438	ASN	0	0.007	-0.014	12.438	0.636	0.636	0.000	0.000	0.000	0.000
439	A	439	HIS	0	0.003	-0.003	16.915	0.224	0.224	0.000	0.000	0.000	0.000
440	A	440	TYR	0	0.012	-0.014	19.916	0.713	0.713	0.000	0.000	0.000	0.000
441	A	441	ALA	0	0.010	0.006	20.394	0.665	0.665	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.104	-0.062	22.181	0.329	0.329	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.021	0.010	23.745	0.484	0.484	0.000	0.000	0.000	0.000
444	A	444	TYR	0	-0.016	-0.019	25.216	0.626	0.626	0.000	0.000	0.000	0.000
445	A	445	ASN	0	-0.003	-0.018	25.015	0.798	0.798	0.000	0.000	0.000	0.000
446	A	446	GLU	-1	-0.813	-0.880	27.908	-10.644	-10.644	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.051	-0.010	29.787	0.439	0.439	0.000	0.000	0.000	0.000
448	A	448	VAL	0	-0.008	-0.015	31.389	0.344	0.344	0.000	0.000	0.000	0.000
449	A	449	TRP	0	0.031	0.015	31.762	0.215	0.215	0.000	0.000	0.000	0.000
450	A	450	ASN	0	-0.006	-0.009	33.111	0.333	0.333	0.000	0.000	0.000	0.000
451	A	451	VAL	0	0.002	0.013	35.714	0.277	0.277	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.002	0.020	35.813	0.248	0.248	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.870	0.942	36.356	8.925	8.925	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.960	-0.983	39.289	-7.934	-7.934	0.000	0.000	0.000	0.000
455	A	455	THR	0	-0.118	-0.087	41.336	0.202	0.202	0.000	0.000	0.000	0.000
456	A	456	VAL	0	-0.029	-0.010	41.036	0.198	0.198	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.043	0.041	42.378	0.132	0.132	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.917	-0.990	37.374	-8.725	-8.725	0.000	0.000	0.000	0.000
459	A	459	GLU	-1	-0.944	-0.964	38.820	-7.347	-7.347	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.844	-0.925	40.773	-7.373	-7.373	0.000	0.000	0.000	0.000
461	A	461	ALA	0	-0.004	0.012	36.276	-0.063	-0.063	0.000	0.000	0.000	0.000
462	A	462	VAL	0	-0.048	-0.045	34.223	-0.146	-0.146	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.026	-0.012	30.251	0.157	0.157	0.000	0.000	0.000	0.000
464	A	464	PHE	0	-0.038	-0.026	30.494	-0.041	-0.041	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.038	0.029	26.252	-0.024	-0.024	0.000	0.000	0.000	0.000
466	A	466	ARG	1	0.733	0.851	22.932	12.838	12.838	0.000	0.000	0.000	0.000
467	A	467	SER	0	-0.033	-0.023	19.640	-0.722	-0.722	0.000	0.000	0.000	0.000
468	A	468	ALA	0	-0.006	-0.012	20.119	0.661	0.661	0.000	0.000	0.000	0.000
469	A	469	SER	0	0.032	0.020	18.202	-1.185	-1.185	0.000	0.000	0.000	0.000
470	A	470	VAL	0	0.042	0.009	17.205	0.628	0.628	0.000	0.000	0.000	0.000
471	A	471	GLY	0	0.058	0.028	19.872	0.385	0.385	0.000	0.000	0.000	0.000
472	A	472	ALA	0	-0.034	-0.020	22.637	0.613	0.613	0.000	0.000	0.000	0.000
473	A	473	GLN	0	-0.019	-0.008	23.335	0.080	0.080	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.872	0.938	25.809	11.957	11.957	0.000	0.000	0.000	0.000
475	A	475	PHE	0	-0.024	-0.002	26.872	0.383	0.383	0.000	0.000	0.000	0.000
476	A	476	PRO	0	-0.013	0.018	28.875	-0.258	-0.258	0.000	0.000	0.000	0.000
477	A	477	VAL	0	0.030	0.002	29.644	0.323	0.323	0.000	0.000	0.000	0.000
478	A	478	HIS	0	0.013	0.012	24.279	-0.016	-0.016	0.000	0.000	0.000	0.000
479	A	479	TRP	0	-0.043	-0.035	26.241	-0.051	-0.051	0.000	0.000	0.000	0.000
480	A	480	GLY	0	-0.020	-0.012	24.065	-0.412	-0.412	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.025	0.010	23.544	-0.580	-0.580	0.000	0.000	0.000	0.000
482	A	482	ASP	-1	-0.900	-0.956	24.706	-11.464	-11.464	0.000	0.000	0.000	0.000
483	A	483	CYS	0	-0.025	0.013	25.189	-0.454	-0.454	0.000	0.000	0.000	0.000
484	A	484	TYR	0	0.024	0.011	24.688	0.589	0.589	0.000	0.000	0.000	0.000
485	A	485	ALA	0	0.008	0.016	29.027	-0.062	-0.062	0.000	0.000	0.000	0.000
486	A	486	ASN	0	0.000	-0.008	28.462	0.069	0.069	0.000	0.000	0.000	0.000
487	A	487	TYR	0	0.059	-0.008	30.402	-0.125	-0.125	0.000	0.000	0.000	0.000
488	A	488	GLU	-1	-0.891	-0.947	25.854	-10.875	-10.875	0.000	0.000	0.000	0.000
489	A	489	SER	0	0.026	-0.004	25.550	-0.580	-0.580	0.000	0.000	0.000	0.000
490	A	490	MET	0	-0.022	0.023	26.248	-0.161	-0.161	0.000	0.000	0.000	0.000
491	A	491	ALA	0	-0.009	-0.012	26.179	-0.084	-0.084	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.930	-0.964	21.391	-14.558	-14.558	0.000	0.000	0.000	0.000
493	A	493	SER	0	0.017	-0.013	22.366	-0.489	-0.489	0.000	0.000	0.000	0.000
494	A	494	LEU	0	-0.039	-0.004	24.349	-0.129	-0.129	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.833	0.918	19.681	14.992	14.992	0.000	0.000	0.000	0.000
496	A	496	GLY	0	0.038	0.051	20.022	-0.614	-0.614	0.000	0.000	0.000	0.000
497	A	497	GLY	0	0.044	0.006	21.095	-0.271	-0.271	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.034	-0.026	22.892	0.058	0.058	0.000	0.000	0.000	0.000
499	A	499	SER	0	-0.051	-0.033	17.840	-0.456	-0.456	0.000	0.000	0.000	0.000
500	A	500	ILE	0	0.009	0.020	19.538	-0.458	-0.458	0.000	0.000	0.000	0.000
501	A	501	GLY	0	0.041	0.027	21.156	0.152	0.152	0.000	0.000	0.000	0.000
502	A	502	LEU	0	-0.061	-0.047	19.950	0.185	0.185	0.000	0.000	0.000	0.000
503	A	503	SER	0	-0.048	-0.038	18.106	-1.304	-1.304	0.000	0.000	0.000	0.000
504	A	504	GLY	0	0.026	0.012	19.985	-0.060	-0.060	0.000	0.000	0.000	0.000
505	A	505	PHE	0	-0.022	-0.005	20.534	0.544	0.544	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.012	-0.002	24.967	0.109	0.109	0.000	0.000	0.000	0.000
507	A	507	PHE	0	-0.020	-0.023	28.210	0.338	0.338	0.000	0.000	0.000	0.000
508	A	508	TRP	0	0.008	0.015	23.971	-0.041	-0.041	0.000	0.000	0.000	0.000
509	A	509	SER	0	0.034	0.025	28.140	0.336	0.336	0.000	0.000	0.000	0.000
510	A	510	HIS	0	-0.010	-0.005	28.170	-0.457	-0.457	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.750	-0.839	29.888	-9.663	-9.663	0.000	0.000	0.000	0.000
512	A	512	ILE	0	0.005	-0.004	32.047	-0.158	-0.158	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.011	-0.006	34.125	0.218	0.218	0.000	0.000	0.000	0.000
514	A	514	GLY	0	-0.005	0.025	30.820	-0.031	-0.031	0.000	0.000	0.000	0.000
515	A	515	PHE	0	-0.001	-0.005	29.754	0.405	0.405	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.838	-0.925	31.280	-9.780	-9.780	0.000	0.000	0.000	0.000
517	A	517	ASN	0	-0.021	-0.009	32.977	-0.025	-0.025	0.000	0.000	0.000	0.000
518	A	518	THR	0	-0.008	-0.003	36.715	0.191	0.191	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.058	0.039	36.285	-0.165	-0.165	0.000	0.000	0.000	0.000
520	A	520	PRO	0	0.015	0.007	36.258	0.279	0.279	0.000	0.000	0.000	0.000
521	A	521	ALA	0	0.049	0.025	38.875	-0.122	-0.122	0.000	0.000	0.000	0.000
522	A	522	HIS	0	0.017	0.033	37.640	-0.180	-0.180	0.000	0.000	0.000	0.000
523	A	523	VAL	0	0.036	0.027	33.730	-0.061	-0.061	0.000	0.000	0.000	0.000
524	A	524	TYR	0	0.020	-0.010	36.313	-0.115	-0.115	0.000	0.000	0.000	0.000
525	A	525	LYS	1	0.835	0.927	37.955	7.114	7.114	0.000	0.000	0.000	0.000
526	A	526	ARG	1	0.788	0.892	36.253	8.066	8.066	0.000	0.000	0.000	0.000
527	A	527	TRP	0	0.023	-0.010	28.787	-0.020	-0.020	0.000	0.000	0.000	0.000
528	A	528	CYS	0	-0.069	-0.032	35.283	-0.060	-0.060	0.000	0.000	0.000	0.000
529	A	529	ALA	0	0.008	0.018	38.081	-0.018	-0.018	0.000	0.000	0.000	0.000
530	A	530	PHE	0	0.031	0.005	28.427	-0.023	-0.023	0.000	0.000	0.000	0.000
531	A	531	GLY	0	0.032	0.024	33.811	-0.184	-0.184	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.024	0.011	34.829	-0.077	-0.077	0.000	0.000	0.000	0.000
533	A	533	LEU	0	0.004	0.008	36.243	0.101	0.101	0.000	0.000	0.000	0.000
534	A	534	SER	0	0.029	0.030	31.771	-0.447	-0.447	0.000	0.000	0.000	0.000
535	A	535	SER	0	-0.024	-0.023	31.371	0.280	0.280	0.000	0.000	0.000	0.000
536	A	536	HIS	1	0.819	0.914	32.638	9.551	9.551	0.000	0.000	0.000	0.000
537	A	537	SER	0	0.040	-0.002	33.208	-0.264	-0.264	0.000	0.000	0.000	0.000
538	A	538	ARG	1	0.850	0.906	31.913	9.887	9.887	0.000	0.000	0.000	0.000
539	A	539	LEU	0	0.030	0.033	35.490	-0.168	-0.168	0.000	0.000	0.000	0.000
540	A	540	HIS	1	0.843	0.916	32.475	9.431	9.431	0.000	0.000	0.000	0.000
541	A	541	GLY	0	0.085	0.041	34.420	-0.235	-0.235	0.000	0.000	0.000	0.000
542	A	542	SER	0	-0.005	0.003	33.556	0.132	0.132	0.000	0.000	0.000	0.000
543	A	543	LYS	1	0.928	0.949	35.423	8.968	8.968	0.000	0.000	0.000	0.000
544	A	544	SER	0	0.048	0.026	38.944	0.156	0.156	0.000	0.000	0.000	0.000
545	A	545	TYR	0	0.068	0.063	39.821	-0.237	-0.237	0.000	0.000	0.000	0.000
546	A	546	ARG	1	0.774	0.894	34.470	8.995	8.995	0.000	0.000	0.000	0.000
547	A	547	VAL	0	0.034	0.023	40.169	-0.077	-0.077	0.000	0.000	0.000	0.000
548	A	548	PRO	0	0.038	0.017	43.579	-0.011	-0.011	0.000	0.000	0.000	0.000
549	A	549	TRP	0	0.025	-0.015	44.633	-0.016	-0.016	0.000	0.000	0.000	0.000
550	A	550	ALA	0	-0.042	-0.004	43.693	0.121	0.121	0.000	0.000	0.000	0.000
551	A	551	TYR	0	-0.087	-0.039	39.420	-0.085	-0.085	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.754	-0.877	45.663	-6.935	-6.935	0.000	0.000	0.000	0.000
553	A	553	ASP	-1	-0.850	-0.925	48.026	-6.212	-6.212	0.000	0.000	0.000	0.000
554	A	554	GLU	-1	-0.854	-0.925	46.613	-6.960	-6.960	0.000	0.000	0.000	0.000
555	A	555	SER	0	-0.035	-0.047	44.170	-0.200	-0.200	0.000	0.000	0.000	0.000
556	A	556	CYS	0	-0.069	-0.024	45.113	-0.122	-0.122	0.000	0.000	0.000	0.000
557	A	557	ASP	-1	-0.841	-0.905	47.650	-6.359	-6.359	0.000	0.000	0.000	0.000
558	A	558	VAL	0	-0.031	-0.023	42.221	-0.039	-0.039	0.000	0.000	0.000	0.000
559	A	559	VAL	0	0.011	0.001	41.870	-0.098	-0.098	0.000	0.000	0.000	0.000
560	A	560	ARG	1	0.840	0.932	43.943	6.260	6.260	0.000	0.000	0.000	0.000
561	A	561	PHE	0	-0.005	0.004	44.852	0.009	0.009	0.000	0.000	0.000	0.000
562	A	562	PHE	0	0.017	-0.007	41.203	-0.037	-0.037	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.009	-0.021	42.780	-0.177	-0.177	0.000	0.000	0.000	0.000
564	A	564	GLN	0	-0.021	-0.012	43.888	-0.006	-0.006	0.000	0.000	0.000	0.000
565	A	565	LEU	0	-0.019	-0.008	42.849	0.029	0.029	0.000	0.000	0.000	0.000
566	A	566	LYS	1	0.811	0.895	36.718	8.604	8.604	0.000	0.000	0.000	0.000
567	A	567	CYS	0	-0.047	-0.011	42.696	-0.039	-0.039	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.894	0.956	45.449	6.431	6.431	0.000	0.000	0.000	0.000
569	A	569	MET	0	-0.008	-0.004	40.266	0.051	0.051	0.000	0.000	0.000	0.000
570	A	570	MET	0	-0.014	0.020	40.836	-0.220	-0.220	0.000	0.000	0.000	0.000
571	A	571	PRO	0	0.008	0.018	43.078	-0.100	-0.100	0.000	0.000	0.000	0.000
572	A	572	TYR	0	-0.040	-0.030	37.827	-0.038	-0.038	0.000	0.000	0.000	0.000
573	A	573	LEU	0	0.019	-0.009	37.973	-0.200	-0.200	0.000	0.000	0.000	0.000
574	A	574	TYR	0	0.004	-0.023	38.379	-0.215	-0.215	0.000	0.000	0.000	0.000
575	A	575	ARG	1	0.826	0.907	38.763	7.892	7.892	0.000	0.000	0.000	0.000
576	A	576	GLU	-1	-0.807	-0.891	35.950	-8.884	-8.884	0.000	0.000	0.000	0.000
577	A	577	ALA	0	-0.002	-0.002	35.089	-0.326	-0.326	0.000	0.000	0.000	0.000
578	A	578	ALA	0	0.073	0.034	35.348	-0.230	-0.230	0.000	0.000	0.000	0.000
579	A	579	ARG	1	0.784	0.884	34.678	8.423	8.423	0.000	0.000	0.000	0.000
580	A	580	ALA	0	-0.010	0.001	31.187	-0.262	-0.262	0.000	0.000	0.000	0.000
581	A	581	ASN	0	-0.062	-0.038	31.389	-0.107	-0.107	0.000	0.000	0.000	0.000
582	A	582	ALA	0	0.008	0.002	33.185	-0.155	-0.155	0.000	0.000	0.000	0.000
583	A	583	ARG	1	0.837	0.894	31.412	9.898	9.898	0.000	0.000	0.000	0.000
584	A	584	GLY	0	0.043	0.028	28.131	-0.350	-0.350	0.000	0.000	0.000	0.000
585	A	585	THR	0	-0.069	-0.036	27.639	-0.311	-0.311	0.000	0.000	0.000	0.000
586	A	586	PRO	0	0.005	0.023	26.152	0.393	0.393	0.000	0.000	0.000	0.000
587	A	587	MET	0	-0.011	0.010	29.195	0.216	0.216	0.000	0.000	0.000	0.000
588	A	588	MET	0	-0.051	-0.001	27.783	0.103	0.103	0.000	0.000	0.000	0.000
589	A	589	ARG	1	0.780	0.867	27.521	9.444	9.444	0.000	0.000	0.000	0.000
590	A	590	ALA	0	0.099	0.046	24.420	0.269	0.269	0.000	0.000	0.000	0.000
591	A	591	MET	0	0.011	0.015	26.486	0.178	0.178	0.000	0.000	0.000	0.000
592	A	592	MET	0	0.023	0.025	22.756	0.315	0.315	0.000	0.000	0.000	0.000
593	A	593	MET	0	-0.001	-0.013	24.574	0.114	0.114	0.000	0.000	0.000	0.000
594	A	594	GLU	-1	-0.852	-0.901	27.306	-9.422	-9.422	0.000	0.000	0.000	0.000
595	A	595	PHE	0	-0.015	-0.030	30.229	0.407	0.407	0.000	0.000	0.000	0.000
596	A	596	PRO	0	-0.003	-0.004	27.747	-0.210	-0.210	0.000	0.000	0.000	0.000
597	A	597	ASP	-1	-0.896	-0.942	28.266	-10.451	-10.451	0.000	0.000	0.000	0.000
598	A	598	ASP	-1	-0.798	-0.882	30.636	-9.580	-9.580	0.000	0.000	0.000	0.000
599	A	599	PRO	0	0.027	0.006	28.441	-0.356	-0.356	0.000	0.000	0.000	0.000
600	A	600	ALA	0	-0.041	-0.011	28.224	-0.307	-0.307	0.000	0.000	0.000	0.000
601	A	601	CYS	0	-0.056	-0.041	28.212	-0.060	-0.060	0.000	0.000	0.000	0.000
602	A	602	ASP	-1	-0.850	-0.899	22.978	-13.615	-13.615	0.000	0.000	0.000	0.000
603	A	603	TYR	0	-0.009	-0.011	19.454	-0.927	-0.927	0.000	0.000	0.000	0.000
604	A	604	LEU	0	-0.083	-0.020	23.678	0.099	0.099	0.000	0.000	0.000	0.000
605	A	605	ASP	-1	-0.834	-0.930	23.047	-13.138	-13.138	0.000	0.000	0.000	0.000
606	A	606	ARG	1	0.869	0.940	24.940	11.584	11.584	0.000	0.000	0.000	0.000
607	A	607	GLN	0	0.002	-0.034	28.240	0.447	0.447	0.000	0.000	0.000	0.000
608	A	608	TYR	0	-0.041	-0.043	28.767	-0.486	-0.486	0.000	0.000	0.000	0.000
609	A	609	MET	0	-0.015	0.029	30.570	0.403	0.403	0.000	0.000	0.000	0.000
610	A	610	LEU	0	0.010	0.012	32.010	-0.306	-0.306	0.000	0.000	0.000	0.000
611	A	611	GLY	0	0.040	0.019	33.681	0.364	0.364	0.000	0.000	0.000	0.000
612	A	612	ASP	-1	-0.844	-0.918	34.774	-9.175	-9.175	0.000	0.000	0.000	0.000
613	A	613	ASN	0	0.010	-0.006	36.401	-0.082	-0.082	0.000	0.000	0.000	0.000
614	A	614	VAL	0	-0.003	0.001	37.666	0.215	0.215	0.000	0.000	0.000	0.000
615	A	615	MET	0	-0.013	0.010	34.085	-0.389	-0.389	0.000	0.000	0.000	0.000
616	A	616	VAL	0	0.005	-0.008	33.938	0.324	0.324	0.000	0.000	0.000	0.000
617	A	617	ALA	0	0.041	0.007	33.061	-0.395	-0.395	0.000	0.000	0.000	0.000
618	A	618	PRO	0	-0.013	-0.001	31.477	0.311	0.311	0.000	0.000	0.000	0.000
619	A	619	VAL	0	-0.015	0.005	33.817	-0.105	-0.105	0.000	0.000	0.000	0.000
620	A	620	PHE	0	-0.026	-0.012	29.428	0.063	0.063	0.000	0.000	0.000	0.000
621	A	621	THR	0	-0.005	-0.020	33.479	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	622	GLU	-1	-0.869	-0.937	36.442	-7.683	-7.683	0.000	0.000	0.000	0.000
623	A	623	ALA	0	0.003	-0.002	39.592	0.132	0.132	0.000	0.000	0.000	0.000
624	A	624	GLY	0	0.088	0.029	39.938	0.182	0.182	0.000	0.000	0.000	0.000
625	A	625	ASP	-1	-0.921	-0.945	38.295	-7.915	-7.915	0.000	0.000	0.000	0.000
626	A	626	VAL	0	0.008	0.009	34.849	-0.263	-0.263	0.000	0.000	0.000	0.000
627	A	627	GLN	0	-0.017	-0.031	33.818	0.412	0.412	0.000	0.000	0.000	0.000
628	A	628	PHE	0	0.004	0.005	33.085	-0.307	-0.307	0.000	0.000	0.000	0.000
629	A	629	TYR	0	-0.018	-0.046	32.017	0.354	0.354	0.000	0.000	0.000	0.000
630	A	630	LEU	0	-0.017	-0.001	33.974	-0.066	-0.066	0.000	0.000	0.000	0.000
631	A	631	PRO	0	0.070	0.032	33.421	0.141	0.141	0.000	0.000	0.000	0.000
632	A	632	GLU	-1	-0.956	-0.973	36.085	-7.819	-7.819	0.000	0.000	0.000	0.000
633	A	633	GLY	0	0.049	0.041	39.257	-0.063	-0.063	0.000	0.000	0.000	0.000
634	A	634	ARG	1	0.782	0.871	42.511	6.701	6.701	0.000	0.000	0.000	0.000
635	A	635	TRP	0	-0.012	-0.015	36.497	0.025	0.025	0.000	0.000	0.000	0.000
636	A	636	THR	0	0.026	0.001	43.523	0.115	0.115	0.000	0.000	0.000	0.000
637	A	637	HIS	0	-0.036	-0.009	42.800	-0.004	-0.004	0.000	0.000	0.000	0.000
638	A	638	LEU	0	0.017	0.000	42.462	0.186	0.186	0.000	0.000	0.000	0.000
639	A	639	TRP	0	0.009	0.000	42.408	0.086	0.086	0.000	0.000	0.000	0.000
640	A	640	HIS	1	0.828	0.904	45.710	7.056	7.056	0.000	0.000	0.000	0.000
641	A	641	ASN	0	0.034	0.039	48.435	0.056	0.056	0.000	0.000	0.000	0.000
642	A	642	ASP	-1	-0.780	-0.846	46.023	-7.001	-7.001	0.000	0.000	0.000	0.000
643	A	643	GLU	-1	-0.821	-0.919	46.589	-6.640	-6.640	0.000	0.000	0.000	0.000
644	A	644	LEU	0	-0.087	-0.039	41.543	0.001	0.001	0.000	0.000	0.000	0.000
645	A	645	ASP	-1	-0.853	-0.911	43.482	-7.033	-7.033	0.000	0.000	0.000	0.000
646	A	646	GLY	0	0.023	0.014	39.912	-0.126	-0.126	0.000	0.000	0.000	0.000
647	A	647	SER	0	-0.007	0.002	36.963	0.232	0.232	0.000	0.000	0.000	0.000
648	A	648	ARG	1	0.847	0.925	36.961	7.674	7.674	0.000	0.000	0.000	0.000
649	A	649	TRP	0	0.018	0.011	29.751	-0.019	-0.019	0.000	0.000	0.000	0.000
650	A	650	HIS	1	0.849	0.929	36.417	8.270	8.270	0.000	0.000	0.000	0.000
651	A	651	LYS	1	0.892	0.957	37.484	7.829	7.829	0.000	0.000	0.000	0.000
652	A	652	GLN	0	-0.002	-0.004	39.457	0.083	0.083	0.000	0.000	0.000	0.000
653	A	653	GLN	0	-0.013	-0.010	40.489	-0.040	-0.040	0.000	0.000	0.000	0.000
654	A	654	HIS	0	0.027	0.043	40.936	0.232	0.232	0.000	0.000	0.000	0.000
655	A	655	GLY	0	0.086	0.044	42.859	-0.089	-0.089	0.000	0.000	0.000	0.000
656	A	656	PHE	0	0.010	-0.014	40.614	-0.161	-0.161	0.000	0.000	0.000	0.000
657	A	657	LEU	0	0.012	0.019	43.063	-0.128	-0.128	0.000	0.000	0.000	0.000
658	A	658	SER	0	-0.070	-0.052	43.541	0.135	0.135	0.000	0.000	0.000	0.000
659	A	659	LEU	0	0.020	0.015	36.761	-0.136	-0.136	0.000	0.000	0.000	0.000
660	A	660	PRO	0	-0.033	-0.004	37.558	0.203	0.203	0.000	0.000	0.000	0.000
661	A	661	VAL	0	0.021	0.009	38.133	-0.237	-0.237	0.000	0.000	0.000	0.000
662	A	662	TYR	0	-0.068	-0.049	39.324	0.174	0.174	0.000	0.000	0.000	0.000
663	A	663	VAL	0	0.004	0.004	39.817	-0.244	-0.244	0.000	0.000	0.000	0.000
664	A	664	ARG	1	0.889	0.946	36.011	8.764	8.764	0.000	0.000	0.000	0.000
665	A	665	ASP	-1	-0.817	-0.889	41.943	-7.237	-7.237	0.000	0.000	0.000	0.000
666	A	666	ASN	0	-0.056	-0.057	44.058	0.045	0.045	0.000	0.000	0.000	0.000
667	A	667	THR	0	0.000	0.015	43.351	-0.120	-0.120	0.000	0.000	0.000	0.000
668	A	668	LEU	0	-0.016	-0.006	45.578	0.164	0.164	0.000	0.000	0.000	0.000
669	A	669	LEU	0	-0.001	0.003	42.775	-0.112	-0.112	0.000	0.000	0.000	0.000
670	A	670	ALA	0	0.039	0.014	46.307	0.159	0.159	0.000	0.000	0.000	0.000
671	A	671	LEU	0	-0.027	-0.009	45.783	-0.159	-0.159	0.000	0.000	0.000	0.000
672	A	672	GLY	0	0.059	0.026	48.498	0.156	0.156	0.000	0.000	0.000	0.000
673	A	673	ASN	0	-0.035	-0.017	50.411	-0.081	-0.081	0.000	0.000	0.000	0.000
674	A	674	ASN	0	0.022	0.010	50.919	0.078	0.078	0.000	0.000	0.000	0.000
675	A	675	ASP	-1	-0.827	-0.906	48.940	-6.418	-6.418	0.000	0.000	0.000	0.000
676	A	676	GLN	0	0.022	-0.006	48.777	-0.100	-0.100	0.000	0.000	0.000	0.000
677	A	677	ARG	1	0.834	0.893	47.179	6.495	6.495	0.000	0.000	0.000	0.000
678	A	678	PRO	0	0.003	0.008	43.042	0.056	0.056	0.000	0.000	0.000	0.000
679	A	679	ASP	-1	-0.783	-0.886	45.028	-6.912	-6.912	0.000	0.000	0.000	0.000
680	A	680	TYR	0	-0.041	-0.041	46.614	0.221	0.221	0.000	0.000	0.000	0.000
681	A	681	VAL	0	0.050	0.031	49.180	-0.115	-0.115	0.000	0.000	0.000	0.000
682	A	682	TRP	0	-0.014	-0.014	43.494	0.068	0.068	0.000	0.000	0.000	0.000
683	A	683	HIS	0	-0.018	0.003	50.006	-0.100	-0.100	0.000	0.000	0.000	0.000
684	A	684	GLU	-1	-0.932	-0.977	52.378	-5.511	-5.511	0.000	0.000	0.000	0.000
685	A	685	GLY	0	-0.054	-0.023	54.523	-0.050	-0.050	0.000	0.000	0.000	0.000
686	A	686	THR	0	-0.055	-0.031	50.662	0.006	0.006	0.000	0.000	0.000	0.000
687	A	687	ALA	0	0.014	0.003	52.456	0.117	0.117	0.000	0.000	0.000	0.000
688	A	688	PHE	0	0.035	0.000	49.681	-0.163	-0.163	0.000	0.000	0.000	0.000
689	A	689	HIS	0	-0.010	0.007	48.987	0.152	0.152	0.000	0.000	0.000	0.000
690	A	690	LEU	0	0.009	0.007	49.031	-0.154	-0.154	0.000	0.000	0.000	0.000
691	A	691	PHE	0	0.036	0.000	46.777	0.095	0.095	0.000	0.000	0.000	0.000
692	A	692	ASN	0	-0.021	-0.027	47.529	0.060	0.060	0.000	0.000	0.000	0.000
693	A	693	LEU	0	0.005	0.012	48.714	-0.109	-0.109	0.000	0.000	0.000	0.000
694	A	694	GLN	0	0.036	0.018	46.796	0.104	0.104	0.000	0.000	0.000	0.000
695	A	695	ASP	-1	-0.802	-0.913	50.857	-5.840	-5.840	0.000	0.000	0.000	0.000
696	A	696	GLY	0	0.012	0.025	51.438	-0.137	-0.137	0.000	0.000	0.000	0.000
697	A	697	HIS	1	0.811	0.906	46.157	6.665	6.665	0.000	0.000	0.000	0.000
698	A	698	GLU	-1	-0.823	-0.916	48.367	-6.410	-6.410	0.000	0.000	0.000	0.000
699	A	699	ALA	0	0.000	0.013	46.907	-0.172	-0.172	0.000	0.000	0.000	0.000
700	A	700	VAL	0	-0.013	-0.019	45.533	0.167	0.167	0.000	0.000	0.000	0.000
701	A	701	CYS	0	-0.061	-0.030	45.618	-0.151	-0.151	0.000	0.000	0.000	0.000
702	A	702	GLU	-1	-0.840	-0.889	42.683	-7.457	-7.457	0.000	0.000	0.000	0.000
703	A	703	VAL	0	0.010	-0.012	44.960	-0.146	-0.146	0.000	0.000	0.000	0.000
704	A	704	PRO	0	-0.017	-0.002	43.428	0.076	0.076	0.000	0.000	0.000	0.000
705	A	705	ALA	0	0.044	0.021	45.736	0.157	0.157	0.000	0.000	0.000	0.000
706	A	706	ALA	0	-0.004	-0.026	45.128	-0.171	-0.171	0.000	0.000	0.000	0.000
707	A	707	ASP	-1	-0.769	-0.852	43.320	-7.247	-7.247	0.000	0.000	0.000	0.000
708	A	708	GLY	0	-0.036	-0.021	41.211	-0.206	-0.206	0.000	0.000	0.000	0.000
709	A	709	SER	0	-0.095	-0.060	42.254	-0.049	-0.049	0.000	0.000	0.000	0.000
710	A	710	VAL	0	-0.027	-0.026	43.759	0.058	0.058	0.000	0.000	0.000	0.000
711	A	711	ILE	0	0.015	0.027	46.232	0.102	0.102	0.000	0.000	0.000	0.000
712	A	712	PHE	0	-0.016	-0.016	49.348	0.185	0.185	0.000	0.000	0.000	0.000
713	A	713	THR	0	-0.013	-0.007	48.273	-0.232	-0.232	0.000	0.000	0.000	0.000
714	A	714	LEU	0	-0.004	0.005	50.051	0.164	0.164	0.000	0.000	0.000	0.000
715	A	715	LYS	1	0.839	0.915	49.154	6.367	6.367	0.000	0.000	0.000	0.000
716	A	716	ALA	0	0.025	0.010	51.231	0.161	0.161	0.000	0.000	0.000	0.000
717	A	717	ALA	0	0.029	0.018	51.552	-0.151	-0.151	0.000	0.000	0.000	0.000
718	A	718	ARG	1	0.821	0.905	53.217	6.028	6.028	0.000	0.000	0.000	0.000
719	A	719	THR	0	-0.027	-0.011	54.659	-0.058	-0.058	0.000	0.000	0.000	0.000
720	A	720	GLY	0	0.064	0.038	57.361	0.122	0.122	0.000	0.000	0.000	0.000
721	A	721	ASN	0	-0.026	-0.013	57.952	-0.186	-0.186	0.000	0.000	0.000	0.000
722	A	722	THR	0	-0.010	0.011	60.145	0.082	0.082	0.000	0.000	0.000	0.000
723	A	723	ILE	0	-0.021	-0.012	54.726	-0.114	-0.114	0.000	0.000	0.000	0.000
724	A	724	THR	0	0.005	0.007	57.259	0.128	0.128	0.000	0.000	0.000	0.000
725	A	725	VAL	0	-0.004	-0.005	55.217	-0.139	-0.139	0.000	0.000	0.000	0.000
726	A	726	THR	0	-0.004	0.005	55.474	0.079	0.079	0.000	0.000	0.000	0.000
727	A	727	GLY	0	0.018	0.012	54.550	-0.131	-0.131	0.000	0.000	0.000	0.000
728	A	728	ALA	0	-0.023	-0.005	53.066	0.109	0.109	0.000	0.000	0.000	0.000
729	A	729	GLY	0	0.034	0.025	53.003	-0.137	-0.137	0.000	0.000	0.000	0.000
730	A	730	GLU	-1	-0.925	-0.971	53.661	-5.683	-5.683	0.000	0.000	0.000	0.000
731	A	731	ALA	0	0.048	0.023	53.987	-0.104	-0.104	0.000	0.000	0.000	0.000
732	A	732	LYS	1	0.852	0.923	55.952	5.717	5.717	0.000	0.000	0.000	0.000
733	A	733	ASN	0	-0.039	-0.038	57.715	-0.044	-0.044	0.000	0.000	0.000	0.000
734	A	734	TRP	0	0.067	0.063	55.474	-0.013	-0.013	0.000	0.000	0.000	0.000
735	A	735	THR	0	-0.081	-0.065	56.227	0.137	0.137	0.000	0.000	0.000	0.000
736	A	736	LEU	0	0.005	-0.004	53.562	-0.138	-0.138	0.000	0.000	0.000	0.000
737	A	737	CYS	0	-0.040	-0.009	53.748	0.090	0.090	0.000	0.000	0.000	0.000
738	A	738	LEU	0	0.007	-0.003	53.744	-0.142	-0.142	0.000	0.000	0.000	0.000
739	A	739	ARG	1	0.858	0.895	48.800	6.598	6.598	0.000	0.000	0.000	0.000
740	A	740	ASN	0	-0.036	-0.034	51.163	0.016	0.016	0.000	0.000	0.000	0.000
741	A	741	VAL	0	-0.037	-0.003	54.795	0.087	0.087	0.000	0.000	0.000	0.000
742	A	742	VAL	0	0.030	0.005	57.724	0.051	0.051	0.000	0.000	0.000	0.000
743	A	743	LYS	1	0.886	0.951	60.734	4.940	4.940	0.000	0.000	0.000	0.000
744	A	744	VAL	0	0.008	0.007	61.523	-0.085	-0.085	0.000	0.000	0.000	0.000
745	A	745	ASN	0	-0.078	-0.023	63.986	0.109	0.109	0.000	0.000	0.000	0.000
746	A	746	GLY	0	0.049	0.013	65.780	0.100	0.100	0.000	0.000	0.000	0.000
747	A	747	LEU	0	-0.038	-0.012	63.470	-0.108	-0.108	0.000	0.000	0.000	0.000
748	A	748	GLN	0	-0.004	-0.001	65.248	0.083	0.083	0.000	0.000	0.000	0.000
749	A	749	ASP	-1	-0.834	-0.913	64.826	-4.992	-4.992	0.000	0.000	0.000	0.000
750	A	750	GLY	0	-0.005	-0.015	64.169	-0.095	-0.095	0.000	0.000	0.000	0.000
751	A	751	SER	0	-0.012	-0.005	65.185	0.053	0.053	0.000	0.000	0.000	0.000
752	A	752	GLN	0	-0.006	-0.017	63.868	-0.100	-0.100	0.000	0.000	0.000	0.000
753	A	753	ALA	0	-0.021	-0.003	63.381	0.103	0.103	0.000	0.000	0.000	0.000
754	A	754	GLU	-1	-0.913	-0.958	62.329	-5.117	-5.117	0.000	0.000	0.000	0.000
755	A	755	SER	0	-0.040	-0.032	57.812	-0.035	-0.035	0.000	0.000	0.000	0.000
756	A	756	GLU	-1	-0.901	-0.955	55.949	-5.679	-5.679	0.000	0.000	0.000	0.000
757	A	757	GLN	0	-0.025	-0.013	51.875	-0.186	-0.186	0.000	0.000	0.000	0.000
758	A	758	GLY	0	0.028	0.029	55.014	-0.090	-0.090	0.000	0.000	0.000	0.000
759	A	759	LEU	0	-0.001	0.002	57.790	0.031	0.031	0.000	0.000	0.000	0.000
760	A	760	VAL	0	-0.024	0.001	57.549	-0.131	-0.131	0.000	0.000	0.000	0.000
761	A	761	VAL	0	0.033	0.014	59.081	0.131	0.131	0.000	0.000	0.000	0.000
762	A	762	LYS	1	0.926	0.984	59.805	5.092	5.092	0.000	0.000	0.000	0.000
763	A	763	PRO	0	0.020	0.017	59.715	0.097	0.097	0.000	0.000	0.000	0.000
764	A	764	GLN	0	-0.062	-0.040	62.582	0.095	0.095	0.000	0.000	0.000	0.000
765	A	765	GLY	0	0.020	0.027	65.389	0.045	0.045	0.000	0.000	0.000	0.000
766	A	766	ASN	0	-0.085	-0.069	59.150	-0.081	-0.081	0.000	0.000	0.000	0.000
767	A	767	ALA	0	0.078	0.040	62.497	-0.024	-0.024	0.000	0.000	0.000	0.000
768	A	768	LEU	0	-0.066	-0.047	58.942	-0.090	-0.090	0.000	0.000	0.000	0.000
769	A	769	THR	0	-0.001	0.025	60.484	-0.104	-0.104	0.000	0.000	0.000	0.000
770	A	770	ILE	0	0.005	-0.004	58.877	0.097	0.097	0.000	0.000	0.000	0.000
771	A	771	THR	0	-0.006	0.004	61.208	-0.060	-0.060	0.000	0.000	0.000	0.000
772	A	772	LEU	0	0.018	-0.011	56.927	0.028	0.028	0.000	0.000	0.000	0.000
773	A	773	HIS	-1	-0.891	-0.954	61.455	-5.166	-5.166	0.000	0.000	0.000	0.000

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