FMO DATABASE

FMODB ID: 82MQY

Calculation Name: 2PGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PGG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Q6Q5

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	765
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19944155.627139
FMO2-HF: Nuclear repulsion	19645834.393739
FMO2-HF: Total energy	-298321.2334
FMO2-MP2: Total energy	-299197.268716

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:31:LEU)

Summations of interaction energy for fragment #1(A:31:LEU)

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.
-4.205	2.3	1.356	-2.733	-5.131	-0.009

Interaction energy analysis for fragmet #1(A:31:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.012

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	33	ILE	0	0.006	-0.004	3.024	-0.985	1.014	0.057	-0.830	-1.226	0.002
4	A	34	PRO	0	-0.025	-0.011	2.822	-3.451	-0.807	0.982	-1.457	-2.171	-0.011
5	A	35	LYS	1	0.987	1.004	2.891	-1.398	-0.249	0.309	-0.194	-1.265	0.000
6	A	36	VAL	0	0.028	0.003	4.221	-0.051	0.013	0.000	-0.011	-0.053	0.000
7	A	37	TRP	0	0.020	0.000	7.646	0.051	0.051	0.000	0.000	0.000	0.000
8	A	38	VAL	0	0.019	0.007	9.083	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	39	PRO	0	-0.052	-0.016	12.002	0.004	0.004	0.000	0.000	0.000	0.000
10	A	40	PRO	0	0.018	0.012	14.400	0.008	0.008	0.000	0.000	0.000	0.000
11	A	41	GLU	-1	-0.859	-0.929	16.375	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	42	ASP	-1	-0.779	-0.900	19.868	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	43	PRO	0	0.018	0.002	22.186	0.004	0.004	0.000	0.000	0.000	0.000
14	A	44	LEU	0	-0.008	-0.008	25.089	0.005	0.005	0.000	0.000	0.000	0.000
15	A	45	ALA	0	-0.004	0.004	25.946	0.001	0.001	0.000	0.000	0.000	0.000
16	A	46	SER	0	0.012	-0.003	28.016	0.001	0.001	0.000	0.000	0.000	0.000
17	A	47	PRO	0	0.076	0.030	31.714	0.000	0.000	0.000	0.000	0.000	0.000
18	A	48	SER	0	-0.011	0.002	34.982	0.000	0.000	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.910	0.955	26.969	0.041	0.041	0.000	0.000	0.000	0.000
20	A	50	LEU	0	0.031	0.005	31.172	0.001	0.001	0.000	0.000	0.000	0.000
21	A	51	ALA	0	0.049	0.020	32.902	0.001	0.001	0.000	0.000	0.000	0.000
22	A	52	LYS	1	0.785	0.891	33.618	0.026	0.026	0.000	0.000	0.000	0.000
23	A	53	PHE	0	0.045	0.022	29.816	0.001	0.001	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.020	0.009	33.544	0.001	0.001	0.000	0.000	0.000	0.000
25	A	55	ARG	1	0.964	0.985	35.804	0.024	0.024	0.000	0.000	0.000	0.000
26	A	56	GLU	-1	-0.832	-0.900	33.760	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	57	ASN	0	-0.063	-0.035	32.666	0.001	0.001	0.000	0.000	0.000	0.000
28	A	58	GLY	0	0.007	0.006	36.572	0.000	0.000	0.000	0.000	0.000	0.000
29	A	59	TYR	0	-0.085	-0.068	36.212	0.000	0.000	0.000	0.000	0.000	0.000
30	A	60	LYS	1	0.786	0.875	38.949	0.020	0.020	0.000	0.000	0.000	0.000
31	A	61	VAL	0	-0.033	-0.023	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	62	LEU	0	-0.020	-0.015	42.011	0.001	0.001	0.000	0.000	0.000	0.000
33	A	63	GLN	0	-0.022	-0.003	44.830	0.000	0.000	0.000	0.000	0.000	0.000
34	A	64	PRO	0	-0.027	-0.019	44.676	0.000	0.000	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.920	0.953	45.303	0.025	0.025	0.000	0.000	0.000	0.000
36	A	66	SER	0	-0.048	-0.044	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	67	LEU	0	-0.014	0.003	46.584	0.000	0.000	0.000	0.000	0.000	0.000
38	A	68	PRO	0	0.064	0.033	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	69	GLU	-1	-0.904	-0.940	49.481	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	70	ASN	0	-0.071	-0.060	47.178	0.001	0.001	0.000	0.000	0.000	0.000
41	A	71	GLU	-1	-0.880	-0.926	50.912	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	72	GLU	-1	-0.885	-0.930	52.309	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	73	TYR	0	0.002	-0.008	54.731	0.001	0.001	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.849	-0.901	56.485	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	75	THR	0	0.040	-0.011	54.888	0.000	0.000	0.000	0.000	0.000	0.000
46	A	76	ASP	-1	-0.825	-0.875	57.548	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	77	GLN	0	-0.051	-0.033	60.798	0.001	0.001	0.000	0.000	0.000	0.000
48	A	78	ILE	0	-0.052	-0.018	56.937	0.000	0.000	0.000	0.000	0.000	0.000
49	A	79	LEU	0	-0.081	-0.049	55.246	0.000	0.000	0.000	0.000	0.000	0.000
50	A	80	PRO	0	0.049	0.036	59.522	0.000	0.000	0.000	0.000	0.000	0.000
51	A	81	ASP	-1	-0.952	-0.965	61.331	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	82	LEU	0	0.013	-0.003	56.079	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	ALA	0	0.026	0.016	58.807	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	84	TRP	0	0.022	0.012	59.047	0.000	0.000	0.000	0.000	0.000	0.000
55	A	85	MET	0	-0.019	-0.002	53.927	0.000	0.000	0.000	0.000	0.000	0.000
56	A	86	ARG	1	0.810	0.856	55.737	0.022	0.022	0.000	0.000	0.000	0.000
57	A	87	GLN	0	-0.095	-0.031	56.801	0.000	0.000	0.000	0.000	0.000	0.000
58	A	88	ILE	0	0.050	0.031	55.968	0.001	0.001	0.000	0.000	0.000	0.000
59	A	89	GLU	-1	-0.950	-0.965	53.484	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	90	GLY	0	-0.020	-0.010	50.459	0.000	0.000	0.000	0.000	0.000	0.000
61	A	91	ALA	0	0.036	0.042	51.474	0.000	0.000	0.000	0.000	0.000	0.000
62	A	92	VAL	0	-0.043	-0.036	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	93	LEU	0	-0.030	-0.007	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	94	LYS	1	0.902	0.962	46.473	0.033	0.033	0.000	0.000	0.000	0.000
65	A	95	PRO	0	-0.001	0.002	52.129	0.001	0.001	0.000	0.000	0.000	0.000
66	A	96	THR	0	-0.050	-0.046	53.298	0.001	0.001	0.000	0.000	0.000	0.000
67	A	97	LEU	0	-0.031	-0.015	52.034	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	98	SER	0	0.014	0.022	49.168	0.000	0.000	0.000	0.000	0.000	0.000
69	A	99	LEU	0	-0.004	0.014	50.724	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	100	PRO	0	0.000	0.027	50.085	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	ILE	0	-0.055	-0.054	52.068	0.001	0.001	0.000	0.000	0.000	0.000
72	A	102	GLY	0	0.071	0.049	54.294	0.001	0.001	0.000	0.000	0.000	0.000
73	A	103	ASP	-1	-0.931	-0.965	55.743	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	104	GLN	0	-0.127	-0.059	52.356	0.001	0.001	0.000	0.000	0.000	0.000
75	A	105	GLU	-1	-0.813	-0.890	51.686	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	106	TYR	0	-0.057	-0.031	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	107	PHE	0	0.003	-0.001	44.710	0.000	0.000	0.000	0.000	0.000	0.000
78	A	108	PRO	0	-0.008	0.009	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.954	0.952	38.196	0.033	0.033	0.000	0.000	0.000	0.000
80	A	110	TYR	0	0.005	-0.008	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	111	TYR	0	0.023	0.006	32.066	0.000	0.000	0.000	0.000	0.000	0.000
82	A	112	PRO	0	0.006	0.027	28.803	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	113	THR	0	-0.008	-0.005	25.318	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	114	HIS	1	0.793	0.907	22.621	0.071	0.071	0.000	0.000	0.000	0.000
85	A	115	ARG	1	0.923	0.995	20.631	0.087	0.087	0.000	0.000	0.000	0.000
86	A	116	PRO	0	0.068	0.030	15.515	0.002	0.002	0.000	0.000	0.000	0.000
87	A	117	SER	0	-0.007	-0.027	18.017	0.005	0.005	0.000	0.000	0.000	0.000
88	A	118	LYS	1	0.931	0.958	16.268	0.063	0.063	0.000	0.000	0.000	0.000
89	A	119	GLU	-1	-0.873	-0.940	17.058	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	120	LYS	1	0.920	0.964	18.568	0.079	0.079	0.000	0.000	0.000	0.000
91	A	121	PRO	0	-0.007	-0.004	13.318	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	122	ASN	0	-0.011	-0.013	13.482	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	123	ALA	0	-0.033	-0.008	15.531	0.000	0.000	0.000	0.000	0.000	0.000
94	A	124	TYR	0	0.006	-0.003	16.833	0.009	0.009	0.000	0.000	0.000	0.000
95	A	125	PRO	0	-0.001	-0.001	12.933	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	126	PRO	0	0.050	0.035	9.743	0.015	0.015	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.739	-0.849	12.722	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.024	-0.031	7.845	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	129	ALA	0	-0.026	-0.010	11.047	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	130	LEU	0	0.016	0.011	13.912	0.016	0.016	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.023	0.012	7.492	0.014	0.014	0.000	0.000	0.000	0.000
102	A	132	LYS	1	0.932	0.962	9.318	0.505	0.505	0.000	0.000	0.000	0.000
103	A	133	GLN	0	0.011	0.030	11.883	0.058	0.058	0.000	0.000	0.000	0.000
104	A	134	MET	0	0.021	0.013	14.199	0.025	0.025	0.000	0.000	0.000	0.000
105	A	135	ILE	0	-0.001	0.002	9.052	0.024	0.024	0.000	0.000	0.000	0.000
106	A	136	TYR	0	-0.062	-0.037	13.384	0.045	0.045	0.000	0.000	0.000	0.000
107	A	137	LEU	0	-0.012	-0.017	15.855	0.028	0.028	0.000	0.000	0.000	0.000
108	A	138	PHE	0	-0.005	-0.005	14.484	0.020	0.020	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.028	-0.020	12.625	0.020	0.020	0.000	0.000	0.000	0.000
110	A	140	GLN	0	-0.032	-0.001	16.997	0.015	0.015	0.000	0.000	0.000	0.000
111	A	141	VAL	0	-0.055	-0.014	20.226	0.003	0.003	0.000	0.000	0.000	0.000
112	A	142	PRO	0	-0.011	0.010	21.376	0.010	0.010	0.000	0.000	0.000	0.000
113	A	143	GLU	-1	-0.941	-0.966	23.301	0.066	0.066	0.000	0.000	0.000	0.000
114	A	144	ALA	0	0.023	0.000	20.063	0.011	0.011	0.000	0.000	0.000	0.000
115	A	145	ASN	0	0.033	0.003	19.986	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	146	GLU	-1	-0.761	-0.874	16.223	0.146	0.146	0.000	0.000	0.000	0.000
117	A	147	GLY	0	0.019	0.015	18.368	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.002	0.005	19.481	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	149	LYS	1	0.807	0.889	13.021	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	150	ASP	-1	-0.869	-0.934	14.396	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	151	GLU	-1	-0.716	-0.852	15.390	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	152	VAL	0	0.005	-0.007	10.935	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	153	THR	0	-0.007	0.012	10.574	-0.105	-0.105	0.000	0.000	0.000	0.000
124	A	154	LEU	0	0.061	0.039	11.051	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.002	0.008	12.206	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	156	THR	0	-0.063	-0.058	6.583	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	157	GLN	0	-0.013	-0.025	8.495	-0.146	-0.146	0.000	0.000	0.000	0.000
128	A	158	ASN	0	0.004	0.007	10.180	0.012	0.012	0.000	0.000	0.000	0.000
129	A	159	ILE	0	0.008	0.003	7.738	0.005	0.005	0.000	0.000	0.000	0.000
130	A	160	ARG	1	0.851	0.931	3.285	1.240	1.889	0.008	-0.241	-0.416	0.000
131	A	161	ASP	-1	-0.809	-0.882	8.134	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	162	LYS	1	0.877	0.939	11.511	0.213	0.213	0.000	0.000	0.000	0.000
133	A	163	ALA	0	0.006	0.018	12.032	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	164	TYR	0	0.008	0.015	14.314	0.025	0.025	0.000	0.000	0.000	0.000
135	A	165	GLY	0	0.032	-0.013	17.559	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	166	SER	0	-0.007	-0.002	19.895	0.003	0.003	0.000	0.000	0.000	0.000
137	A	167	GLY	0	0.040	0.031	20.441	0.009	0.009	0.000	0.000	0.000	0.000
138	A	168	THR	0	-0.013	-0.018	20.522	0.002	0.002	0.000	0.000	0.000	0.000
139	A	169	TYR	0	0.009	-0.017	23.362	0.003	0.003	0.000	0.000	0.000	0.000
140	A	170	MET	0	-0.004	0.022	23.852	0.003	0.003	0.000	0.000	0.000	0.000
141	A	171	GLY	0	0.058	0.047	23.939	0.003	0.003	0.000	0.000	0.000	0.000
142	A	172	GLN	0	-0.031	-0.039	24.730	0.001	0.001	0.000	0.000	0.000	0.000
143	A	173	ALA	0	0.019	0.004	27.952	0.003	0.003	0.000	0.000	0.000	0.000
144	A	174	THR	0	-0.001	-0.016	26.278	0.004	0.004	0.000	0.000	0.000	0.000
145	A	175	ARG	1	0.909	0.957	27.517	0.054	0.054	0.000	0.000	0.000	0.000
146	A	176	LEU	0	-0.030	-0.016	29.164	0.002	0.002	0.000	0.000	0.000	0.000
147	A	177	VAL	0	0.013	0.006	31.304	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	ALA	0	0.022	0.016	30.413	0.002	0.002	0.000	0.000	0.000	0.000
149	A	179	MET	0	-0.027	-0.007	32.568	0.001	0.001	0.000	0.000	0.000	0.000
150	A	180	LYS	1	0.869	0.948	34.957	0.026	0.026	0.000	0.000	0.000	0.000
151	A	181	GLU	-1	-0.892	-0.946	35.251	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	182	VAL	0	-0.074	-0.030	34.905	0.001	0.001	0.000	0.000	0.000	0.000
153	A	183	ALA	0	0.010	0.009	37.629	0.001	0.001	0.000	0.000	0.000	0.000
154	A	184	THR	0	-0.088	-0.052	40.034	0.002	0.002	0.000	0.000	0.000	0.000
155	A	185	GLY	0	0.038	0.019	40.161	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	186	ARG	1	0.823	0.894	35.844	0.020	0.020	0.000	0.000	0.000	0.000
157	A	187	ASN	0	-0.014	-0.021	40.782	0.002	0.002	0.000	0.000	0.000	0.000
158	A	188	PRO	0	-0.036	-0.002	42.511	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	189	ASN	0	0.048	0.024	42.055	0.001	0.001	0.000	0.000	0.000	0.000
160	A	190	LYS	1	0.833	0.901	45.132	0.014	0.014	0.000	0.000	0.000	0.000
161	A	191	ASP	-1	-0.839	-0.910	48.731	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	192	PRO	0	0.057	0.016	49.848	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	LEU	0	0.026	0.001	52.161	0.001	0.001	0.000	0.000	0.000	0.000
164	A	194	LYS	1	0.804	0.903	54.695	0.014	0.014	0.000	0.000	0.000	0.000
165	A	195	LEU	0	-0.034	-0.012	50.516	0.001	0.001	0.000	0.000	0.000	0.000
166	A	196	GLY	0	-0.012	0.001	55.176	0.001	0.001	0.000	0.000	0.000	0.000
167	A	197	TYR	0	-0.097	-0.043	52.070	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	THR	0	0.043	0.005	56.543	0.000	0.000	0.000	0.000	0.000	0.000
169	A	199	PHE	0	0.010	-0.010	55.579	0.000	0.000	0.000	0.000	0.000	0.000
170	A	200	GLU	-1	-0.655	-0.778	56.834	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	201	SER	0	-0.047	-0.001	57.205	0.000	0.000	0.000	0.000	0.000	0.000
172	A	202	ILE	0	0.016	-0.018	51.666	0.000	0.000	0.000	0.000	0.000	0.000
173	A	203	ALA	0	-0.003	-0.002	53.427	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	204	GLN	0	-0.016	-0.021	55.374	0.000	0.000	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.038	-0.005	51.825	0.000	0.000	0.000	0.000	0.000	0.000
176	A	206	LEU	0	-0.023	-0.032	48.981	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	207	ASP	-1	-0.748	-0.837	51.769	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	208	ILE	0	-0.049	-0.014	51.300	0.000	0.000	0.000	0.000	0.000	0.000
179	A	209	THR	0	-0.010	-0.024	47.286	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	210	LEU	0	-0.080	-0.033	46.017	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	211	PRO	0	0.049	0.048	48.986	0.000	0.000	0.000	0.000	0.000	0.000
182	A	212	VAL	0	-0.020	-0.015	50.597	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	213	GLY	0	0.076	0.048	52.976	0.001	0.001	0.000	0.000	0.000	0.000
184	A	214	PRO	0	-0.015	-0.003	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	215	PRO	0	-0.056	-0.039	55.228	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	216	GLY	0	-0.051	-0.023	55.565	0.001	0.001	0.000	0.000	0.000	0.000
187	A	217	GLU	-1	-0.984	-0.975	56.232	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	218	ASP	-1	-0.868	-0.940	58.205	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	219	ASP	-1	-0.959	-0.977	60.797	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	220	LYS	1	0.796	0.888	62.607	0.018	0.018	0.000	0.000	0.000	0.000
191	A	221	PRO	0	0.014	0.021	60.394	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	222	TRP	0	0.062	0.018	53.120	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	223	VAL	0	-0.070	-0.023	58.927	0.001	0.001	0.000	0.000	0.000	0.000
194	A	224	PRO	0	0.052	0.006	59.532	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	225	LEU	0	0.027	0.040	55.498	0.000	0.000	0.000	0.000	0.000	0.000
196	A	226	THR	0	-0.078	-0.072	59.680	0.000	0.000	0.000	0.000	0.000	0.000
197	A	227	ARG	1	0.917	0.960	60.335	0.019	0.019	0.000	0.000	0.000	0.000
198	A	228	VAL	0	-0.042	-0.005	58.494	0.000	0.000	0.000	0.000	0.000	0.000
199	A	229	PRO	0	0.106	0.019	53.851	0.000	0.000	0.000	0.000	0.000	0.000
200	A	230	SER	0	-0.001	-0.010	55.938	0.000	0.000	0.000	0.000	0.000	0.000
201	A	231	ARG	1	0.908	0.956	57.475	0.018	0.018	0.000	0.000	0.000	0.000
202	A	232	MET	0	-0.049	-0.012	55.750	0.001	0.001	0.000	0.000	0.000	0.000
203	A	233	LEU	0	0.025	0.025	54.047	0.000	0.000	0.000	0.000	0.000	0.000
204	A	234	VAL	0	-0.024	-0.019	58.054	0.001	0.001	0.000	0.000	0.000	0.000
205	A	235	LEU	0	0.009	0.012	60.650	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	236	THR	0	-0.039	-0.029	62.920	0.001	0.001	0.000	0.000	0.000	0.000
207	A	237	GLY	0	0.044	0.034	64.216	0.000	0.000	0.000	0.000	0.000	0.000
208	A	238	ASP	-1	-0.898	-0.942	64.512	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	239	VAL	0	-0.116	-0.060	62.150	0.000	0.000	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.926	-0.968	64.435	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	241	GLY	0	-0.090	-0.036	67.078	0.000	0.000	0.000	0.000	0.000	0.000
212	A	242	ASP	-1	-0.925	-0.970	64.032	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	243	PHE	0	-0.060	-0.047	59.754	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	244	GLU	-1	-0.943	-0.965	60.928	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	245	VAL	0	0.003	-0.002	57.004	0.000	0.000	0.000	0.000	0.000	0.000
216	A	246	GLU	-1	-0.805	-0.865	58.016	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	247	ASP	-1	-0.864	-0.949	52.239	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	248	TYR	0	-0.077	-0.063	54.518	0.000	0.000	0.000	0.000	0.000	0.000
219	A	249	LEU	0	-0.079	-0.042	50.971	0.000	0.000	0.000	0.000	0.000	0.000
220	A	250	PRO	0	-0.048	-0.028	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	251	LYS	1	0.987	1.018	40.581	0.039	0.039	0.000	0.000	0.000	0.000
222	A	252	ILE	0	0.024	0.000	43.340	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	253	ASN	0	0.000	-0.004	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	254	LEU	0	0.099	0.035	40.162	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	255	LYS	1	0.919	0.958	35.107	0.055	0.055	0.000	0.000	0.000	0.000
226	A	256	SER	0	-0.081	-0.022	35.695	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	257	SER	0	0.047	0.004	35.035	0.001	0.001	0.000	0.000	0.000	0.000
228	A	258	SER	0	-0.003	0.052	37.570	0.002	0.002	0.000	0.000	0.000	0.000
229	A	259	GLY	0	0.066	0.030	40.059	0.001	0.001	0.000	0.000	0.000	0.000
230	A	260	LEU	0	-0.073	-0.037	41.006	0.000	0.000	0.000	0.000	0.000	0.000
231	A	261	PRO	0	0.049	0.033	42.605	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	TYR	0	0.008	-0.027	43.444	0.000	0.000	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.006	-0.013	37.663	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	264	GLY	0	-0.051	-0.026	36.904	0.000	0.000	0.000	0.000	0.000	0.000
235	A	265	ARG	1	0.924	0.980	37.989	0.032	0.032	0.000	0.000	0.000	0.000
236	A	266	THR	0	-0.064	-0.061	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	267	LYS	1	0.884	0.920	39.659	0.042	0.042	0.000	0.000	0.000	0.000
238	A	268	GLY	0	0.004	0.007	41.500	0.002	0.002	0.000	0.000	0.000	0.000
239	A	269	GLU	-1	-0.882	-0.916	40.349	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	270	THR	0	-0.044	-0.039	44.104	0.001	0.001	0.000	0.000	0.000	0.000
241	A	271	ILE	0	0.044	0.018	45.879	0.001	0.001	0.000	0.000	0.000	0.000
242	A	272	GLY	0	0.084	0.036	48.192	0.001	0.001	0.000	0.000	0.000	0.000
243	A	273	GLU	-1	-0.784	-0.903	48.204	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	274	MET	0	-0.061	-0.004	47.157	0.000	0.000	0.000	0.000	0.000	0.000
245	A	275	ILE	0	0.012	0.010	49.406	0.001	0.001	0.000	0.000	0.000	0.000
246	A	276	ALA	0	0.021	0.014	52.690	0.001	0.001	0.000	0.000	0.000	0.000
247	A	277	ILE	0	0.002	-0.003	49.812	0.001	0.001	0.000	0.000	0.000	0.000
248	A	278	SER	0	-0.025	-0.023	51.502	0.001	0.001	0.000	0.000	0.000	0.000
249	A	279	ASN	0	0.019	-0.013	53.844	0.001	0.001	0.000	0.000	0.000	0.000
250	A	280	GLN	0	-0.044	-0.024	56.768	0.001	0.001	0.000	0.000	0.000	0.000
251	A	281	PHE	0	0.042	0.020	54.553	0.001	0.001	0.000	0.000	0.000	0.000
252	A	282	LEU	0	0.014	-0.018	55.795	0.001	0.001	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.941	0.967	58.623	0.019	0.019	0.000	0.000	0.000	0.000
254	A	284	GLU	-1	-0.786	-0.858	59.474	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	285	LEU	0	0.028	0.022	57.726	0.001	0.001	0.000	0.000	0.000	0.000
256	A	286	SER	0	-0.008	-0.015	61.183	0.001	0.001	0.000	0.000	0.000	0.000
257	A	287	THR	0	-0.042	-0.027	64.017	0.001	0.001	0.000	0.000	0.000	0.000
258	A	288	LEU	0	-0.031	-0.024	61.873	0.001	0.001	0.000	0.000	0.000	0.000
259	A	289	LEU	0	-0.017	0.003	61.975	0.001	0.001	0.000	0.000	0.000	0.000
260	A	290	LYS	1	0.863	0.938	66.118	0.015	0.015	0.000	0.000	0.000	0.000
261	A	291	GLN	0	-0.056	-0.027	66.695	0.001	0.001	0.000	0.000	0.000	0.000
262	A	292	GLY	0	0.040	0.033	70.704	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	ALA	0	-0.013	-0.017	73.775	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	GLY	0	0.004	0.006	75.485	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	THR	0	0.003	0.002	73.047	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	LYS	1	0.988	0.995	74.744	0.010	0.010	0.000	0.000	0.000	0.000
267	A	297	GLY	0	0.036	0.015	71.555	0.000	0.000	0.000	0.000	0.000	0.000
268	A	298	SER	0	-0.010	-0.011	68.108	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	ASN	0	0.067	0.008	68.264	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	LYS	1	0.834	0.921	63.328	0.013	0.013	0.000	0.000	0.000	0.000
271	A	301	LYS	1	0.992	0.986	63.486	0.012	0.012	0.000	0.000	0.000	0.000
272	A	302	LYS	1	0.870	0.973	62.980	0.012	0.012	0.000	0.000	0.000	0.000
273	A	303	LEU	0	0.029	0.018	60.567	0.000	0.000	0.000	0.000	0.000	0.000
274	A	304	LEU	0	-0.021	-0.022	58.693	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	305	SER	0	0.002	-0.017	58.130	0.000	0.000	0.000	0.000	0.000	0.000
276	A	306	MET	0	0.009	0.031	57.561	0.000	0.000	0.000	0.000	0.000	0.000
277	A	307	LEU	0	0.000	-0.016	55.139	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	308	SER	0	-0.051	-0.034	53.947	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	309	ASP	-1	-0.882	-0.931	53.405	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	310	TYR	0	-0.090	-0.063	52.335	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	311	TRP	0	0.046	0.014	45.047	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	312	TYR	0	0.021	0.026	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	313	LEU	0	-0.029	-0.020	45.927	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	314	SER	0	-0.065	-0.039	46.266	0.000	0.000	0.000	0.000	0.000	0.000
285	A	315	CYS	0	-0.076	-0.025	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	316	GLY	0	0.073	0.050	39.734	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	317	LEU	0	-0.031	-0.004	36.114	0.000	0.000	0.000	0.000	0.000	0.000
288	A	318	LEU	0	-0.009	0.004	31.992	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	319	PHE	0	0.025	0.007	29.188	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	320	PRO	0	-0.029	0.004	26.067	0.000	0.000	0.000	0.000	0.000	0.000
291	A	321	LYS	1	0.888	0.930	26.579	0.072	0.072	0.000	0.000	0.000	0.000
292	A	322	ALA	0	-0.012	-0.003	23.285	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.766	-0.860	22.143	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	324	ARG	1	0.786	0.875	17.742	0.135	0.135	0.000	0.000	0.000	0.000
295	A	325	TYR	0	-0.063	-0.029	18.272	0.011	0.011	0.000	0.000	0.000	0.000
296	A	326	ASP	-1	-0.719	-0.865	15.567	-0.142	-0.142	0.000	0.000	0.000	0.000
297	A	327	LYS	1	0.817	0.889	8.601	0.392	0.392	0.000	0.000	0.000	0.000
298	A	328	SER	0	-0.028	-0.011	13.935	0.013	0.013	0.000	0.000	0.000	0.000
299	A	329	THR	0	-0.027	-0.017	15.598	0.019	0.019	0.000	0.000	0.000	0.000
300	A	330	TRP	0	0.006	0.006	16.408	0.006	0.006	0.000	0.000	0.000	0.000
301	A	331	LEU	0	-0.023	-0.011	18.508	0.005	0.005	0.000	0.000	0.000	0.000
302	A	332	THR	0	0.025	0.007	21.190	0.004	0.004	0.000	0.000	0.000	0.000
303	A	333	LYS	1	0.845	0.920	20.769	0.092	0.092	0.000	0.000	0.000	0.000
304	A	334	THR	0	0.013	0.018	22.498	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	335	ARG	1	0.864	0.913	23.964	0.084	0.084	0.000	0.000	0.000	0.000
306	A	336	ASN	0	0.013	-0.003	27.443	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	337	ILE	0	0.008	0.006	30.464	0.001	0.001	0.000	0.000	0.000	0.000
308	A	338	TRP	0	-0.048	-0.007	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	339	SER	0	-0.037	-0.040	35.730	0.001	0.001	0.000	0.000	0.000	0.000
310	A	340	ALA	0	0.050	0.023	37.499	0.001	0.001	0.000	0.000	0.000	0.000
311	A	341	PRO	0	-0.044	-0.001	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	342	SER	0	0.023	-0.034	43.390	0.000	0.000	0.000	0.000	0.000	0.000
313	A	343	PRO	0	0.039	0.035	45.050	0.000	0.000	0.000	0.000	0.000	0.000
314	A	344	THR	0	0.001	-0.011	45.883	0.001	0.001	0.000	0.000	0.000	0.000
315	A	345	HIS	0	-0.029	-0.014	41.130	0.001	0.001	0.000	0.000	0.000	0.000
316	A	346	LEU	0	0.038	0.024	45.618	0.000	0.000	0.000	0.000	0.000	0.000
317	A	347	MET	0	-0.001	-0.001	48.347	0.001	0.001	0.000	0.000	0.000	0.000
318	A	348	ILE	0	-0.012	-0.019	46.754	0.001	0.001	0.000	0.000	0.000	0.000
319	A	349	SER	0	-0.036	-0.027	46.172	0.000	0.000	0.000	0.000	0.000	0.000
320	A	350	MET	0	-0.012	-0.005	48.327	0.000	0.000	0.000	0.000	0.000	0.000
321	A	351	ILE	0	-0.018	0.009	51.333	0.001	0.001	0.000	0.000	0.000	0.000
322	A	352	THR	0	0.027	0.004	46.894	0.000	0.000	0.000	0.000	0.000	0.000
323	A	353	TRP	0	0.041	0.031	45.480	0.000	0.000	0.000	0.000	0.000	0.000
324	A	354	PRO	0	0.062	0.052	48.613	0.000	0.000	0.000	0.000	0.000	0.000
325	A	355	VAL	0	0.068	0.058	51.711	0.000	0.000	0.000	0.000	0.000	0.000
326	A	356	MET	0	-0.008	0.001	46.243	0.000	0.000	0.000	0.000	0.000	0.000
327	A	357	SER	0	-0.128	-0.081	47.165	0.000	0.000	0.000	0.000	0.000	0.000
328	A	358	ASN	0	0.045	0.013	48.170	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	359	SER	0	0.041	0.023	49.537	0.002	0.002	0.000	0.000	0.000	0.000
330	A	360	PRO	0	-0.047	-0.008	47.277	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	361	ASN	0	-0.044	-0.029	48.274	0.001	0.001	0.000	0.000	0.000	0.000
332	A	362	ASN	0	-0.053	-0.057	45.072	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	363	VAL	0	0.067	0.028	43.887	0.001	0.001	0.000	0.000	0.000	0.000
334	A	364	LEU	0	-0.089	-0.040	42.984	0.001	0.001	0.000	0.000	0.000	0.000
335	A	365	ASN	0	-0.065	-0.052	47.332	0.001	0.001	0.000	0.000	0.000	0.000
336	A	366	ILE	0	0.009	0.010	50.490	0.001	0.001	0.000	0.000	0.000	0.000
337	A	367	GLU	-1	-0.848	-0.891	51.265	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	368	GLY	0	0.025	0.011	51.854	0.000	0.000	0.000	0.000	0.000	0.000
339	A	369	CYS	0	-0.080	-0.017	49.240	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	370	PRO	0	0.007	0.014	45.785	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	371	SER	0	0.029	0.014	44.389	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	372	LEU	0	0.028	0.011	38.839	0.000	0.000	0.000	0.000	0.000	0.000
343	A	373	TYR	0	-0.019	-0.009	41.173	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	374	LYS	1	0.887	0.951	41.470	0.028	0.028	0.000	0.000	0.000	0.000
345	A	375	PHE	0	-0.010	0.001	36.811	0.000	0.000	0.000	0.000	0.000	0.000
346	A	376	ASN	0	0.017	-0.008	37.681	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	377	PRO	0	0.012	0.008	34.424	0.002	0.002	0.000	0.000	0.000	0.000
348	A	378	PHE	0	0.030	0.012	32.517	0.001	0.001	0.000	0.000	0.000	0.000
349	A	379	ARG	1	0.979	0.993	38.481	0.033	0.033	0.000	0.000	0.000	0.000
350	A	380	GLY	0	0.034	0.020	41.031	0.002	0.002	0.000	0.000	0.000	0.000
351	A	381	GLY	0	-0.023	-0.002	40.826	0.002	0.002	0.000	0.000	0.000	0.000
352	A	382	LEU	0	-0.008	-0.017	34.789	0.001	0.001	0.000	0.000	0.000	0.000
353	A	383	ASN	0	-0.022	-0.004	38.887	0.002	0.002	0.000	0.000	0.000	0.000
354	A	384	ARG	1	0.934	0.967	41.229	0.023	0.023	0.000	0.000	0.000	0.000
355	A	385	ILE	0	0.017	0.021	39.452	0.001	0.001	0.000	0.000	0.000	0.000
356	A	386	VAL	0	0.003	-0.002	37.932	0.001	0.001	0.000	0.000	0.000	0.000
357	A	387	GLU	-1	-0.860	-0.931	40.652	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	388	TRP	0	0.024	0.008	42.230	0.001	0.001	0.000	0.000	0.000	0.000
359	A	389	ILE	0	-0.034	-0.022	38.336	0.001	0.001	0.000	0.000	0.000	0.000
360	A	390	LEU	0	-0.051	-0.033	41.370	0.002	0.002	0.000	0.000	0.000	0.000
361	A	391	ALA	0	0.012	0.033	44.021	0.001	0.001	0.000	0.000	0.000	0.000
362	A	392	PRO	0	-0.008	-0.020	46.641	0.000	0.000	0.000	0.000	0.000	0.000
363	A	393	GLU	-1	-0.878	-0.936	48.732	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	394	GLU	-1	-0.804	-0.881	44.694	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	395	PRO	0	-0.038	-0.021	45.703	0.001	0.001	0.000	0.000	0.000	0.000
366	A	396	LYS	1	0.753	0.903	44.053	0.012	0.012	0.000	0.000	0.000	0.000
367	A	397	ALA	0	-0.024	-0.028	43.123	0.000	0.000	0.000	0.000	0.000	0.000
368	A	398	LEU	0	0.010	0.014	40.314	0.000	0.000	0.000	0.000	0.000	0.000
369	A	399	VAL	0	-0.030	-0.027	41.013	0.000	0.000	0.000	0.000	0.000	0.000
370	A	400	TYR	0	-0.004	-0.011	36.529	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	401	ALA	0	0.031	0.017	38.230	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	402	ASP	-1	-0.879	-0.918	34.924	-0.037	-0.037	0.000	0.000	0.000	0.000
373	A	403	ASN	0	-0.024	-0.007	33.356	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	404	ILE	0	0.010	-0.009	36.829	0.002	0.002	0.000	0.000	0.000	0.000
375	A	405	TYR	0	0.010	0.020	33.155	0.000	0.000	0.000	0.000	0.000	0.000
376	A	406	ILE	0	-0.003	0.002	38.682	0.001	0.001	0.000	0.000	0.000	0.000
377	A	407	VAL	0	0.020	0.022	39.432	0.000	0.000	0.000	0.000	0.000	0.000
378	A	408	HIS	0	0.008	-0.014	41.212	0.001	0.001	0.000	0.000	0.000	0.000
379	A	409	SER	0	0.003	-0.009	41.632	0.001	0.001	0.000	0.000	0.000	0.000
380	A	410	ASN	0	-0.039	-0.030	41.247	0.000	0.000	0.000	0.000	0.000	0.000
381	A	411	THR	0	0.015	0.007	36.308	0.001	0.001	0.000	0.000	0.000	0.000
382	A	412	TRP	0	-0.054	-0.032	33.446	0.000	0.000	0.000	0.000	0.000	0.000
383	A	413	TYR	0	-0.027	-0.048	35.138	0.000	0.000	0.000	0.000	0.000	0.000
384	A	414	SER	0	0.013	0.013	31.833	0.000	0.000	0.000	0.000	0.000	0.000
385	A	415	ILE	0	-0.020	-0.036	33.414	0.000	0.000	0.000	0.000	0.000	0.000
386	A	416	ASP	-1	-0.823	-0.903	31.058	-0.042	-0.042	0.000	0.000	0.000	0.000
387	A	417	LEU	0	0.014	0.006	34.683	0.002	0.002	0.000	0.000	0.000	0.000
388	A	418	GLU	-1	-0.879	-0.937	32.921	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	419	LYS	1	0.761	0.868	30.601	0.035	0.035	0.000	0.000	0.000	0.000
390	A	420	GLY	0	0.098	0.046	34.038	0.001	0.001	0.000	0.000	0.000	0.000
391	A	421	GLU	-1	-0.751	-0.840	36.118	-0.038	-0.038	0.000	0.000	0.000	0.000
392	A	422	ALA	0	-0.056	-0.013	36.527	0.002	0.002	0.000	0.000	0.000	0.000
393	A	423	ASN	0	0.040	0.016	37.736	0.003	0.003	0.000	0.000	0.000	0.000
394	A	424	CYS	0	-0.085	-0.014	41.098	0.002	0.002	0.000	0.000	0.000	0.000
395	A	425	THR	0	0.052	0.019	43.372	0.000	0.000	0.000	0.000	0.000	0.000
396	A	426	ARG	1	0.933	0.954	46.659	0.019	0.019	0.000	0.000	0.000	0.000
397	A	427	GLN	0	0.056	0.008	48.906	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	428	HIS	0	0.049	0.041	46.577	0.000	0.000	0.000	0.000	0.000	0.000
399	A	429	MET	0	-0.004	0.023	45.246	0.000	0.000	0.000	0.000	0.000	0.000
400	A	430	GLN	0	-0.051	-0.024	48.747	0.000	0.000	0.000	0.000	0.000	0.000
401	A	431	ALA	0	-0.002	-0.003	51.775	0.000	0.000	0.000	0.000	0.000	0.000
402	A	432	ALA	0	0.001	0.009	48.855	0.000	0.000	0.000	0.000	0.000	0.000
403	A	433	MET	0	-0.034	-0.021	48.898	0.000	0.000	0.000	0.000	0.000	0.000
404	A	434	TYR	0	0.013	-0.018	52.837	0.000	0.000	0.000	0.000	0.000	0.000
405	A	435	TYR	0	-0.037	-0.030	51.294	0.001	0.001	0.000	0.000	0.000	0.000
406	A	436	ILE	0	0.019	-0.001	50.200	0.000	0.000	0.000	0.000	0.000	0.000
407	A	437	LEU	0	-0.045	-0.008	53.889	0.000	0.000	0.000	0.000	0.000	0.000
408	A	438	THR	0	-0.042	-0.027	57.190	0.000	0.000	0.000	0.000	0.000	0.000
409	A	439	ARG	1	0.729	0.823	55.842	0.015	0.015	0.000	0.000	0.000	0.000
410	A	440	GLY	0	0.020	0.014	55.728	0.000	0.000	0.000	0.000	0.000	0.000
411	A	441	TRP	0	-0.081	-0.060	54.253	0.000	0.000	0.000	0.000	0.000	0.000
412	A	442	SER	0	0.007	-0.023	59.276	0.001	0.001	0.000	0.000	0.000	0.000
413	A	443	ASP	-1	-0.857	-0.896	62.439	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	444	ASN	0	-0.026	-0.029	64.947	0.001	0.001	0.000	0.000	0.000	0.000
415	A	445	GLY	0	0.022	0.024	65.131	0.000	0.000	0.000	0.000	0.000	0.000
416	A	446	ASP	-1	-0.887	-0.952	66.301	-0.012	-0.012	0.000	0.000	0.000	0.000
417	A	447	PRO	0	-0.061	-0.030	63.894	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	448	MET	0	0.022	0.030	61.779	0.000	0.000	0.000	0.000	0.000	0.000
419	A	449	PHE	0	0.002	-0.014	60.267	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	450	ASN	0	0.000	0.019	62.299	0.000	0.000	0.000	0.000	0.000	0.000
421	A	451	GLN	0	0.057	-0.022	62.493	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	452	THR	0	-0.034	0.011	60.165	0.000	0.000	0.000	0.000	0.000	0.000
423	A	453	TRP	0	0.040	0.010	53.909	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	454	ALA	0	0.015	0.038	57.659	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	455	THR	0	-0.019	-0.035	58.509	0.000	0.000	0.000	0.000	0.000	0.000
426	A	456	PHE	0	0.012	-0.007	50.909	0.000	0.000	0.000	0.000	0.000	0.000
427	A	457	ALA	0	0.043	0.020	53.652	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	458	MET	0	-0.016	0.012	53.625	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	459	ASN	0	-0.014	-0.038	55.134	0.000	0.000	0.000	0.000	0.000	0.000
430	A	460	ILE	0	-0.019	0.011	52.658	0.000	0.000	0.000	0.000	0.000	0.000
431	A	461	ALA	0	0.021	0.003	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	462	PRO	0	0.001	-0.017	48.726	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	463	ALA	0	-0.011	-0.011	48.166	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	464	LEU	0	-0.027	-0.003	47.708	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	465	VAL	0	-0.010	-0.009	43.354	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	466	VAL	0	-0.001	0.001	43.184	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	467	ASP	-1	-0.841	-0.926	43.409	-0.022	-0.022	0.000	0.000	0.000	0.000
438	A	468	SER	0	0.026	0.030	44.010	0.001	0.001	0.000	0.000	0.000	0.000
439	A	469	SER	0	-0.018	-0.027	41.904	0.000	0.000	0.000	0.000	0.000	0.000
440	A	470	CYS	0	-0.061	-0.045	37.547	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	471	LEU	0	0.036	0.016	38.083	0.001	0.001	0.000	0.000	0.000	0.000
442	A	472	ILE	0	-0.030	-0.023	31.047	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	473	MET	0	-0.046	-0.011	30.375	0.003	0.003	0.000	0.000	0.000	0.000
444	A	474	ASN	0	0.047	0.018	35.137	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	475	LEU	0	-0.036	-0.004	35.978	0.002	0.002	0.000	0.000	0.000	0.000
446	A	476	GLN	0	0.051	0.035	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	477	ILE	0	-0.040	-0.025	36.835	0.002	0.002	0.000	0.000	0.000	0.000
448	A	478	LYS	1	0.862	0.949	40.076	0.023	0.023	0.000	0.000	0.000	0.000
449	A	479	THR	0	-0.006	0.005	38.736	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	480	TYR	0	0.021	0.005	38.752	0.001	0.001	0.000	0.000	0.000	0.000
451	A	481	GLY	0	0.089	0.070	39.277	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	482	GLN	0	-0.020	0.008	40.050	0.001	0.001	0.000	0.000	0.000	0.000
453	A	483	GLY	0	0.048	0.003	38.649	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	484	SER	0	-0.101	-0.064	34.763	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	485	GLY	0	0.050	0.016	35.937	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	486	ASN	0	-0.007	-0.021	37.759	0.001	0.001	0.000	0.000	0.000	0.000
457	A	487	ALA	0	0.007	-0.002	41.539	0.000	0.000	0.000	0.000	0.000	0.000
458	A	488	ALA	0	0.033	0.025	43.552	0.000	0.000	0.000	0.000	0.000	0.000
459	A	489	THR	0	-0.041	-0.028	38.036	0.001	0.001	0.000	0.000	0.000	0.000
460	A	490	PHE	0	0.052	0.026	39.233	0.001	0.001	0.000	0.000	0.000	0.000
461	A	491	ILE	0	0.062	0.027	41.177	0.001	0.001	0.000	0.000	0.000	0.000
462	A	492	ASN	0	0.017	-0.012	43.335	0.002	0.002	0.000	0.000	0.000	0.000
463	A	493	ASN	0	-0.022	-0.040	37.443	0.003	0.003	0.000	0.000	0.000	0.000
464	A	494	HIS	0	0.024	0.025	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	495	LEU	0	-0.046	0.002	43.356	0.002	0.002	0.000	0.000	0.000	0.000
466	A	496	LEU	0	0.001	-0.013	41.716	0.001	0.001	0.000	0.000	0.000	0.000
467	A	497	SER	0	0.024	-0.017	40.673	0.001	0.001	0.000	0.000	0.000	0.000
468	A	498	THR	0	-0.015	-0.027	43.176	0.001	0.001	0.000	0.000	0.000	0.000
469	A	499	LEU	0	-0.022	-0.005	46.695	0.001	0.001	0.000	0.000	0.000	0.000
470	A	500	VAL	0	0.006	-0.003	42.335	0.001	0.001	0.000	0.000	0.000	0.000
471	A	501	LEU	0	-0.007	-0.002	43.744	0.001	0.001	0.000	0.000	0.000	0.000
472	A	502	ASP	-1	-0.776	-0.835	46.710	-0.011	-0.011	0.000	0.000	0.000	0.000
473	A	503	GLN	0	-0.024	-0.032	48.028	0.002	0.002	0.000	0.000	0.000	0.000
474	A	504	TRP	0	-0.015	-0.009	44.867	0.001	0.001	0.000	0.000	0.000	0.000
475	A	505	ASN	0	-0.017	-0.031	47.961	0.001	0.001	0.000	0.000	0.000	0.000
476	A	506	LEU	0	-0.015	-0.001	51.002	0.001	0.001	0.000	0.000	0.000	0.000
477	A	507	MET	0	-0.083	-0.002	48.714	0.001	0.001	0.000	0.000	0.000	0.000
478	A	508	ARG	1	0.901	0.938	51.305	0.006	0.006	0.000	0.000	0.000	0.000
479	A	509	GLN	0	0.019	0.027	47.629	0.001	0.001	0.000	0.000	0.000	0.000
480	A	510	PRO	0	0.060	0.045	45.595	0.000	0.000	0.000	0.000	0.000	0.000
481	A	511	ARG	1	0.910	0.949	39.052	0.002	0.002	0.000	0.000	0.000	0.000
482	A	512	PRO	0	0.033	0.020	38.574	0.001	0.001	0.000	0.000	0.000	0.000
483	A	513	ASP	-1	-0.790	-0.867	36.601	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	514	SER	0	-0.054	-0.033	38.871	0.001	0.001	0.000	0.000	0.000	0.000
485	A	515	GLU	-1	-0.880	-0.956	42.113	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	516	GLU	-1	-0.949	-0.978	43.531	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	517	PHE	0	0.035	0.041	40.024	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	518	LYS	1	0.892	0.935	36.857	0.015	0.015	0.000	0.000	0.000	0.000
489	A	519	SER	0	-0.032	-0.024	42.065	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	520	ILE	0	-0.011	-0.012	44.293	0.000	0.000	0.000	0.000	0.000	0.000
491	A	521	GLU	-1	-0.784	-0.869	38.753	-0.018	-0.018	0.000	0.000	0.000	0.000
492	A	522	ASP	-1	-0.850	-0.921	43.558	-0.011	-0.011	0.000	0.000	0.000	0.000
493	A	523	LYS	1	0.826	0.915	46.247	0.009	0.009	0.000	0.000	0.000	0.000
494	A	524	LEU	0	-0.004	-0.006	45.998	0.000	0.000	0.000	0.000	0.000	0.000
495	A	525	GLY	0	-0.020	0.000	45.249	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	526	ILE	0	-0.059	-0.016	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	527	ASN	0	-0.025	-0.023	37.493	0.002	0.002	0.000	0.000	0.000	0.000
498	A	528	PHE	0	-0.002	-0.015	36.564	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	529	LYS	1	0.844	0.925	29.281	0.039	0.039	0.000	0.000	0.000	0.000
500	A	530	ILE	0	0.024	0.021	32.498	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	531	GLU	-1	-0.928	-0.944	27.108	-0.044	-0.044	0.000	0.000	0.000	0.000
502	A	532	ARG	1	0.797	0.889	26.002	0.044	0.044	0.000	0.000	0.000	0.000
503	A	533	SER	0	0.013	0.006	30.288	0.001	0.001	0.000	0.000	0.000	0.000
504	A	534	ILE	0	-0.040	-0.013	30.898	0.001	0.001	0.000	0.000	0.000	0.000
505	A	535	ASP	-1	-0.828	-0.903	33.270	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	536	ASP	-1	-0.847	-0.932	35.499	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	537	ILE	0	0.017	0.015	35.783	0.000	0.000	0.000	0.000	0.000	0.000
508	A	538	ARG	1	0.763	0.866	37.585	0.007	0.007	0.000	0.000	0.000	0.000
509	A	539	GLY	0	-0.009	0.005	39.629	0.000	0.000	0.000	0.000	0.000	0.000
510	A	540	LYS	1	0.876	0.917	32.525	0.002	0.002	0.000	0.000	0.000	0.000
511	A	541	LEU	0	0.044	0.020	35.849	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	542	ARG	1	0.952	0.989	37.533	0.004	0.004	0.000	0.000	0.000	0.000
513	A	543	GLN	0	-0.017	-0.008	34.464	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	544	LEU	0	-0.021	0.016	32.582	0.000	0.000	0.000	0.000	0.000	0.000
515	A	545	VAL	0	-0.023	-0.007	35.913	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	546	LEU	0	-0.065	-0.030	38.647	0.000	0.000	0.000	0.000	0.000	0.000
517	A	547	LEU	0	-0.029	-0.022	33.554	0.001	0.001	0.000	0.000	0.000	0.000
518	A	548	ALA	0	0.038	0.056	33.788	0.000	0.000	0.000	0.000	0.000	0.000
519	A	549	GLN	0	-0.033	-0.028	30.287	0.004	0.004	0.000	0.000	0.000	0.000
520	A	550	PRO	0	-0.006	-0.003	32.973	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	551	GLY	0	0.016	0.001	32.034	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	552	TYR	0	-0.004	0.000	28.836	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	553	LEU	0	0.026	0.017	34.089	0.001	0.001	0.000	0.000	0.000	0.000
524	A	554	SER	0	0.013	0.017	35.548	0.002	0.002	0.000	0.000	0.000	0.000
525	A	555	GLY	0	0.025	0.003	36.663	0.001	0.001	0.000	0.000	0.000	0.000
526	A	556	GLY	0	-0.010	0.008	36.997	0.000	0.000	0.000	0.000	0.000	0.000
527	A	557	VAL	0	-0.038	-0.021	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	558	GLU	-1	-0.846	-0.927	28.271	-0.053	-0.053	0.000	0.000	0.000	0.000
529	A	559	PRO	0	-0.010	0.004	27.161	0.003	0.003	0.000	0.000	0.000	0.000
530	A	560	GLU	-1	-0.923	-0.959	26.622	-0.017	-0.017	0.000	0.000	0.000	0.000
531	A	561	GLN	0	-0.053	-0.055	25.722	0.004	0.004	0.000	0.000	0.000	0.000
532	A	562	SER	0	-0.008	0.002	24.538	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	563	SER	0	0.014	0.022	26.518	0.008	0.008	0.000	0.000	0.000	0.000
534	A	564	PRO	0	0.025	0.017	28.726	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	565	THR	0	-0.028	-0.043	27.658	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	566	VAL	0	0.012	0.011	30.042	0.004	0.004	0.000	0.000	0.000	0.000
537	A	567	GLU	-1	-0.785	-0.866	25.681	-0.049	-0.049	0.000	0.000	0.000	0.000
538	A	568	LEU	0	0.020	-0.006	29.066	0.000	0.000	0.000	0.000	0.000	0.000
539	A	569	ASP	-1	-0.769	-0.848	28.494	-0.053	-0.053	0.000	0.000	0.000	0.000
540	A	570	LEU	0	0.009	0.015	30.575	0.001	0.001	0.000	0.000	0.000	0.000
541	A	571	LEU	0	-0.032	-0.022	33.146	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	572	GLY	0	-0.010	0.001	29.094	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	573	TRP	0	-0.067	-0.035	28.927	-0.006	-0.006	0.000	0.000	0.000	0.000
544	A	574	SER	0	0.001	-0.012	27.745	0.004	0.004	0.000	0.000	0.000	0.000
545	A	575	ALA	0	0.002	0.000	30.879	0.000	0.000	0.000	0.000	0.000	0.000
546	A	576	THR	0	0.005	-0.026	31.638	0.001	0.001	0.000	0.000	0.000	0.000
547	A	577	TYR	0	-0.030	-0.010	33.662	0.000	0.000	0.000	0.000	0.000	0.000
548	A	578	SER	0	-0.050	-0.012	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	579	LYS	1	0.896	0.915	37.341	0.010	0.010	0.000	0.000	0.000	0.000
550	A	580	ASP	-1	-0.828	-0.908	39.106	-0.020	-0.020	0.000	0.000	0.000	0.000
551	A	581	LEU	0	-0.049	-0.024	39.834	0.000	0.000	0.000	0.000	0.000	0.000
552	A	582	GLY	0	0.011	0.017	42.211	0.001	0.001	0.000	0.000	0.000	0.000
553	A	583	ILE	0	-0.036	-0.005	40.692	0.001	0.001	0.000	0.000	0.000	0.000
554	A	584	TYR	0	-0.029	-0.057	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	585	VAL	0	-0.022	-0.012	34.408	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	586	PRO	0	0.012	-0.008	33.144	0.001	0.001	0.000	0.000	0.000	0.000
557	A	587	VAL	0	-0.052	-0.017	27.367	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	588	LEU	0	-0.038	-0.010	24.727	0.001	0.001	0.000	0.000	0.000	0.000
559	A	589	ASP	-1	-0.770	-0.877	24.229	-0.069	-0.069	0.000	0.000	0.000	0.000
560	A	590	LYS	1	0.935	0.956	19.425	0.041	0.041	0.000	0.000	0.000	0.000
561	A	591	GLU	-1	-0.929	-0.969	19.816	-0.091	-0.091	0.000	0.000	0.000	0.000
562	A	592	ARG	1	0.785	0.864	19.736	0.044	0.044	0.000	0.000	0.000	0.000
563	A	593	LEU	0	-0.005	0.018	21.302	-0.014	-0.014	0.000	0.000	0.000	0.000
564	A	594	PHE	0	0.003	-0.016	15.986	-0.017	-0.017	0.000	0.000	0.000	0.000
565	A	595	CYS	0	-0.050	-0.004	16.366	-0.038	-0.038	0.000	0.000	0.000	0.000
566	A	596	SER	0	-0.056	-0.065	17.245	-0.016	-0.016	0.000	0.000	0.000	0.000
567	A	597	ALA	0	-0.028	-0.001	17.361	-0.009	-0.009	0.000	0.000	0.000	0.000
568	A	598	ALA	0	-0.017	-0.002	13.118	-0.025	-0.025	0.000	0.000	0.000	0.000
569	A	599	TYR	0	-0.088	-0.061	10.435	-0.023	-0.023	0.000	0.000	0.000	0.000
570	A	600	PRO	0	0.044	0.034	16.351	0.027	0.027	0.000	0.000	0.000	0.000
571	A	601	LYS	1	0.886	0.941	19.453	0.100	0.100	0.000	0.000	0.000	0.000
572	A	602	GLY	0	-0.018	-0.003	22.089	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	612	VAL	0	0.047	0.008	32.171	0.000	0.000	0.000	0.000	0.000	0.000
574	A	613	GLY	0	0.013	0.025	29.118	-0.004	-0.004	0.000	0.000	0.000	0.000
575	A	614	ILE	0	0.058	0.011	28.734	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	615	GLU	-1	-0.897	-0.958	23.900	-0.098	-0.098	0.000	0.000	0.000	0.000
577	A	616	GLN	0	-0.037	-0.029	23.971	-0.018	-0.018	0.000	0.000	0.000	0.000
578	A	617	ALA	0	0.082	0.043	26.328	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	618	TYR	0	0.059	0.020	25.702	0.000	0.000	0.000	0.000	0.000	0.000
580	A	619	LYS	1	0.822	0.919	20.682	0.138	0.138	0.000	0.000	0.000	0.000
581	A	620	VAL	0	0.000	0.011	24.206	-0.004	-0.004	0.000	0.000	0.000	0.000
582	A	621	VAL	0	0.032	0.022	26.956	0.001	0.001	0.000	0.000	0.000	0.000
583	A	622	ARG	1	0.855	0.919	18.298	0.177	0.177	0.000	0.000	0.000	0.000
584	A	623	TYR	0	-0.057	-0.071	17.732	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	624	GLU	-1	-0.729	-0.841	23.793	-0.071	-0.071	0.000	0.000	0.000	0.000
586	A	625	ALA	0	0.009	0.009	26.872	0.005	0.005	0.000	0.000	0.000	0.000
587	A	626	LEU	0	-0.009	-0.002	20.598	0.001	0.001	0.000	0.000	0.000	0.000
588	A	627	ARG	1	0.795	0.895	24.734	0.076	0.076	0.000	0.000	0.000	0.000
589	A	628	LEU	0	0.019	0.007	26.376	0.005	0.005	0.000	0.000	0.000	0.000
590	A	629	VAL	0	-0.015	0.012	26.307	0.005	0.005	0.000	0.000	0.000	0.000
591	A	630	GLY	0	0.033	0.000	26.866	0.003	0.003	0.000	0.000	0.000	0.000
592	A	631	GLY	0	0.005	0.001	23.996	0.001	0.001	0.000	0.000	0.000	0.000
593	A	632	TRP	0	-0.029	-0.020	24.801	0.001	0.001	0.000	0.000	0.000	0.000
594	A	633	ASN	0	0.002	-0.004	27.186	0.007	0.007	0.000	0.000	0.000	0.000
595	A	634	TYR	0	0.000	-0.011	22.019	0.005	0.005	0.000	0.000	0.000	0.000
596	A	635	PRO	0	0.041	0.039	22.894	-0.011	-0.011	0.000	0.000	0.000	0.000
597	A	636	LEU	0	-0.016	-0.010	17.008	-0.007	-0.007	0.000	0.000	0.000	0.000
598	A	637	LEU	0	0.021	0.002	18.433	-0.015	-0.015	0.000	0.000	0.000	0.000
599	A	638	ASN	0	0.020	0.011	20.180	-0.008	-0.008	0.000	0.000	0.000	0.000
600	A	639	LYS	1	0.840	0.905	22.265	0.053	0.053	0.000	0.000	0.000	0.000
601	A	640	ALA	0	0.008	-0.001	18.146	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	641	CYS	0	-0.063	-0.026	20.235	-0.008	-0.008	0.000	0.000	0.000	0.000
603	A	642	LYS	1	0.959	0.996	21.999	0.063	0.063	0.000	0.000	0.000	0.000
604	A	643	ASN	0	-0.040	-0.027	21.672	0.014	0.014	0.000	0.000	0.000	0.000
605	A	644	ASN	0	-0.040	-0.029	17.276	0.010	0.010	0.000	0.000	0.000	0.000
606	A	645	ALA	0	0.016	0.011	21.801	0.001	0.001	0.000	0.000	0.000	0.000
607	A	646	GLY	0	0.035	0.009	25.064	0.006	0.006	0.000	0.000	0.000	0.000
608	A	647	ALA	0	-0.049	-0.025	23.698	0.006	0.006	0.000	0.000	0.000	0.000
609	A	648	ALA	0	-0.008	0.010	24.898	0.004	0.004	0.000	0.000	0.000	0.000
610	A	649	ARG	1	0.888	0.922	26.542	0.071	0.071	0.000	0.000	0.000	0.000
611	A	650	ARG	1	0.938	0.971	26.007	0.077	0.077	0.000	0.000	0.000	0.000
612	A	651	HIS	0	-0.036	-0.013	27.265	0.002	0.002	0.000	0.000	0.000	0.000
613	A	652	LEU	0	-0.025	-0.022	29.230	0.002	0.002	0.000	0.000	0.000	0.000
614	A	653	GLU	-1	-0.853	-0.904	31.665	-0.045	-0.045	0.000	0.000	0.000	0.000
615	A	654	ALA	0	-0.031	-0.011	32.321	0.003	0.003	0.000	0.000	0.000	0.000
616	A	655	LYS	1	0.816	0.879	30.864	0.061	0.061	0.000	0.000	0.000	0.000
617	A	656	GLY	0	0.007	0.016	34.781	0.001	0.001	0.000	0.000	0.000	0.000
618	A	657	PHE	0	-0.029	0.000	33.594	0.001	0.001	0.000	0.000	0.000	0.000
619	A	658	PRO	0	0.094	0.063	35.857	0.000	0.000	0.000	0.000	0.000	0.000
620	A	659	LEU	0	-0.027	-0.036	31.741	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	660	ASP	-1	-0.850	-0.929	35.317	-0.048	-0.048	0.000	0.000	0.000	0.000
622	A	661	GLU	-1	-0.903	-0.944	38.056	-0.040	-0.040	0.000	0.000	0.000	0.000
623	A	662	PHE	0	-0.062	-0.032	30.919	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	663	LEU	0	-0.075	-0.053	31.545	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	664	ALA	0	0.021	0.023	35.452	0.001	0.001	0.000	0.000	0.000	0.000
626	A	665	GLU	-1	-0.807	-0.883	38.004	-0.044	-0.044	0.000	0.000	0.000	0.000
627	A	666	TRP	0	-0.034	-0.039	31.534	-0.006	-0.006	0.000	0.000	0.000	0.000
628	A	667	SER	0	-0.081	-0.030	32.977	-0.005	-0.005	0.000	0.000	0.000	0.000
629	A	668	GLU	-1	-0.811	-0.915	33.686	-0.054	-0.054	0.000	0.000	0.000	0.000
630	A	669	LEU	0	-0.106	-0.045	30.800	-0.004	-0.004	0.000	0.000	0.000	0.000
631	A	670	SER	0	-0.008	-0.012	28.515	-0.009	-0.009	0.000	0.000	0.000	0.000
632	A	671	GLU	-1	-0.808	-0.869	23.209	-0.114	-0.114	0.000	0.000	0.000	0.000
633	A	672	PHE	0	0.011	-0.024	23.798	0.001	0.001	0.000	0.000	0.000	0.000
634	A	673	GLY	0	0.028	0.020	29.688	0.004	0.004	0.000	0.000	0.000	0.000
635	A	674	GLU	-1	-0.932	-0.963	32.983	-0.045	-0.045	0.000	0.000	0.000	0.000
636	A	675	ALA	0	-0.026	-0.009	33.115	0.003	0.003	0.000	0.000	0.000	0.000
637	A	676	PHE	0	-0.020	-0.037	31.215	0.002	0.002	0.000	0.000	0.000	0.000
638	A	677	GLU	-1	-0.870	-0.925	36.607	-0.042	-0.042	0.000	0.000	0.000	0.000
639	A	678	GLY	0	-0.005	0.015	38.826	0.001	0.001	0.000	0.000	0.000	0.000
640	A	679	PHE	0	-0.114	-0.070	37.783	0.002	0.002	0.000	0.000	0.000	0.000
641	A	680	ASN	0	-0.014	0.010	41.337	0.001	0.001	0.000	0.000	0.000	0.000
642	A	681	ILE	0	0.036	0.025	36.191	0.001	0.001	0.000	0.000	0.000	0.000
643	A	682	LYS	1	0.901	0.931	36.952	0.042	0.042	0.000	0.000	0.000	0.000
644	A	683	LEU	0	0.001	0.013	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	684	THR	0	-0.032	-0.030	32.651	-0.003	-0.003	0.000	0.000	0.000	0.000
646	A	685	VAL	0	-0.022	0.010	29.425	0.002	0.002	0.000	0.000	0.000	0.000
647	A	686	THR	0	-0.032	-0.041	32.055	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	687	SER	0	0.042	0.015	34.491	0.000	0.000	0.000	0.000	0.000	0.000
649	A	688	GLU	-1	-0.824	-0.876	36.562	-0.033	-0.033	0.000	0.000	0.000	0.000
650	A	689	SER	0	-0.015	-0.021	34.945	0.001	0.001	0.000	0.000	0.000	0.000
651	A	690	LEU	0	0.022	0.007	31.911	0.000	0.000	0.000	0.000	0.000	0.000
652	A	691	ALA	0	0.034	0.019	36.317	0.001	0.001	0.000	0.000	0.000	0.000
653	A	692	GLU	-1	-0.837	-0.916	39.755	-0.026	-0.026	0.000	0.000	0.000	0.000
654	A	693	LEU	0	-0.072	-0.021	34.558	0.001	0.001	0.000	0.000	0.000	0.000
655	A	694	ASN	0	-0.010	-0.037	35.573	0.000	0.000	0.000	0.000	0.000	0.000
656	A	695	LYS	1	0.845	0.933	39.754	0.027	0.027	0.000	0.000	0.000	0.000
657	A	696	PRO	0	-0.009	-0.017	43.435	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	697	VAL	0	-0.013	0.005	45.359	0.001	0.001	0.000	0.000	0.000	0.000
659	A	698	PRO	0	-0.009	0.000	47.364	0.000	0.000	0.000	0.000	0.000	0.000
660	A	699	PRO	0	0.014	0.010	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	700	LYS	1	0.957	0.983	45.952	0.028	0.028	0.000	0.000	0.000	0.000
662	A	701	PRO	0	0.058	0.029	50.289	0.000	0.000	0.000	0.000	0.000	0.000
663	A	702	PRO	0	-0.023	-0.003	52.467	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	703	ASN	0	0.010	0.005	53.310	0.001	0.001	0.000	0.000	0.000	0.000
665	A	704	VAL	0	-0.016	-0.015	54.204	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	705	ASN	0	0.041	0.032	56.777	0.001	0.001	0.000	0.000	0.000	0.000
667	A	706	ARG	1	0.888	0.929	60.184	0.012	0.012	0.000	0.000	0.000	0.000
668	A	707	PRO	0	-0.020	-0.014	59.141	0.000	0.000	0.000	0.000	0.000	0.000
669	A	708	VAL	0	0.031	0.014	54.141	0.001	0.001	0.000	0.000	0.000	0.000
670	A	709	ASN	0	0.003	-0.004	57.368	0.001	0.001	0.000	0.000	0.000	0.000
671	A	710	THR	0	0.002	-0.018	56.373	0.000	0.000	0.000	0.000	0.000	0.000
672	A	711	GLY	0	-0.014	0.001	56.058	0.000	0.000	0.000	0.000	0.000	0.000
673	A	712	GLY	0	0.013	0.005	53.188	0.000	0.000	0.000	0.000	0.000	0.000
674	A	713	LEU	0	0.008	-0.010	48.973	0.000	0.000	0.000	0.000	0.000	0.000
675	A	714	LYS	1	0.925	0.952	51.322	0.009	0.009	0.000	0.000	0.000	0.000
676	A	715	ALA	0	-0.010	0.017	53.758	0.001	0.001	0.000	0.000	0.000	0.000
677	A	716	VAL	0	0.027	-0.003	55.854	0.000	0.000	0.000	0.000	0.000	0.000
678	A	717	SER	0	0.002	-0.020	53.102	0.000	0.000	0.000	0.000	0.000	0.000
679	A	718	ASN	0	-0.048	-0.031	55.559	0.000	0.000	0.000	0.000	0.000	0.000
680	A	719	ALA	0	-0.038	-0.008	58.283	0.000	0.000	0.000	0.000	0.000	0.000
681	A	720	LEU	0	0.026	0.005	56.521	0.000	0.000	0.000	0.000	0.000	0.000
682	A	721	LYS	1	0.912	0.976	55.733	0.010	0.010	0.000	0.000	0.000	0.000
683	A	722	THR	0	-0.061	-0.026	59.668	0.000	0.000	0.000	0.000	0.000	0.000
684	A	723	GLY	0	-0.001	0.009	62.694	0.000	0.000	0.000	0.000	0.000	0.000
685	A	724	ARG	1	0.881	0.940	64.001	0.007	0.007	0.000	0.000	0.000	0.000
686	A	725	TYR	0	0.015	0.009	61.628	0.000	0.000	0.000	0.000	0.000	0.000
687	A	726	ARG	1	0.899	0.945	64.959	0.010	0.010	0.000	0.000	0.000	0.000
688	A	727	ASN	0	-0.082	-0.065	64.181	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	728	GLU	-1	-0.830	-0.896	61.734	-0.011	-0.011	0.000	0.000	0.000	0.000
690	A	729	ALA	0	0.009	0.025	61.318	0.000	0.000	0.000	0.000	0.000	0.000
691	A	730	GLY	0	0.045	0.027	63.073	0.000	0.000	0.000	0.000	0.000	0.000
692	A	731	LEU	0	0.002	0.006	66.633	0.000	0.000	0.000	0.000	0.000	0.000
693	A	732	SER	0	-0.030	-0.032	62.304	0.000	0.000	0.000	0.000	0.000	0.000
694	A	733	GLY	0	0.067	0.014	62.312	0.000	0.000	0.000	0.000	0.000	0.000
695	A	734	LEU	0	-0.006	-0.005	63.372	0.000	0.000	0.000	0.000	0.000	0.000
696	A	735	VAL	0	-0.003	-0.005	64.326	0.000	0.000	0.000	0.000	0.000	0.000
697	A	736	LEU	0	-0.006	0.017	58.970	0.000	0.000	0.000	0.000	0.000	0.000
698	A	737	LEU	0	0.000	0.010	61.272	0.000	0.000	0.000	0.000	0.000	0.000
699	A	738	ALA	0	0.018	0.012	62.688	0.000	0.000	0.000	0.000	0.000	0.000
700	A	739	THR	0	-0.064	-0.053	61.010	0.000	0.000	0.000	0.000	0.000	0.000
701	A	740	ALA	0	-0.024	0.012	58.966	0.000	0.000	0.000	0.000	0.000	0.000
702	A	741	ARG	1	0.854	0.930	60.540	0.011	0.011	0.000	0.000	0.000	0.000
703	A	742	SER	0	0.008	-0.002	63.110	0.001	0.001	0.000	0.000	0.000	0.000
704	A	743	ARG	1	0.728	0.880	63.134	0.010	0.010	0.000	0.000	0.000	0.000
705	A	744	LEU	0	0.005	-0.003	58.260	0.000	0.000	0.000	0.000	0.000	0.000
706	A	745	GLN	0	-0.005	-0.016	62.196	0.000	0.000	0.000	0.000	0.000	0.000
707	A	746	ASP	-1	-0.829	-0.908	65.265	-0.011	-0.011	0.000	0.000	0.000	0.000
708	A	747	ALA	0	0.088	0.052	63.835	0.000	0.000	0.000	0.000	0.000	0.000
709	A	748	VAL	0	0.005	-0.001	65.747	0.000	0.000	0.000	0.000	0.000	0.000
710	A	749	LYS	1	0.879	0.929	68.871	0.011	0.011	0.000	0.000	0.000	0.000
711	A	750	ALA	0	0.038	0.019	66.606	0.000	0.000	0.000	0.000	0.000	0.000
712	A	751	LYS	1	0.899	0.940	67.315	0.013	0.013	0.000	0.000	0.000	0.000
713	A	752	ALA	0	0.000	0.006	68.788	0.000	0.000	0.000	0.000	0.000	0.000
714	A	753	GLU	-1	-0.806	-0.896	71.279	-0.009	-0.009	0.000	0.000	0.000	0.000
715	A	754	ALA	0	0.020	0.018	68.637	0.000	0.000	0.000	0.000	0.000	0.000
716	A	755	GLU	-1	-0.801	-0.898	70.667	-0.011	-0.011	0.000	0.000	0.000	0.000
717	A	756	LYS	1	0.732	0.858	72.840	0.010	0.010	0.000	0.000	0.000	0.000
718	A	757	LEU	0	0.016	0.010	70.981	0.000	0.000	0.000	0.000	0.000	0.000
719	A	758	HIS	0	-0.023	-0.027	70.241	0.000	0.000	0.000	0.000	0.000	0.000
720	A	759	LYS	1	0.887	0.942	73.531	0.010	0.010	0.000	0.000	0.000	0.000
721	A	760	SER	0	-0.089	-0.028	76.748	0.000	0.000	0.000	0.000	0.000	0.000
722	A	761	LYS	1	0.781	0.892	75.056	0.008	0.008	0.000	0.000	0.000	0.000
723	A	762	PRO	0	0.030	0.003	76.416	0.000	0.000	0.000	0.000	0.000	0.000
724	A	763	ASP	-1	-0.840	-0.898	77.967	-0.008	-0.008	0.000	0.000	0.000	0.000
725	A	764	ASP	-1	-0.848	-0.926	72.501	-0.009	-0.009	0.000	0.000	0.000	0.000
726	A	765	PRO	0	0.036	0.024	72.396	0.000	0.000	0.000	0.000	0.000	0.000
727	A	766	ASP	-1	-0.860	-0.922	68.145	-0.011	-0.011	0.000	0.000	0.000	0.000
728	A	767	ALA	0	0.020	0.013	68.864	0.000	0.000	0.000	0.000	0.000	0.000
729	A	768	ASP	-1	-0.837	-0.946	68.507	-0.009	-0.009	0.000	0.000	0.000	0.000
730	A	769	TRP	0	0.011	-0.009	61.749	0.000	0.000	0.000	0.000	0.000	0.000
731	A	770	PHE	0	0.005	-0.005	65.329	0.000	0.000	0.000	0.000	0.000	0.000
732	A	771	GLU	-1	-0.812	-0.876	66.967	-0.008	-0.008	0.000	0.000	0.000	0.000
733	A	772	ARG	1	0.836	0.891	68.834	0.009	0.009	0.000	0.000	0.000	0.000
734	A	773	SER	0	-0.042	-0.021	65.764	0.000	0.000	0.000	0.000	0.000	0.000
735	A	774	GLU	-1	-0.877	-0.933	66.938	-0.010	-0.010	0.000	0.000	0.000	0.000
736	A	775	THR	0	-0.007	-0.006	69.793	0.000	0.000	0.000	0.000	0.000	0.000
737	A	776	LEU	0	-0.014	-0.009	66.987	0.000	0.000	0.000	0.000	0.000	0.000
738	A	777	SER	0	-0.009	-0.018	67.628	0.000	0.000	0.000	0.000	0.000	0.000
739	A	778	ASP	-1	-0.779	-0.862	69.529	-0.008	-0.008	0.000	0.000	0.000	0.000
740	A	779	LEU	0	-0.029	-0.014	72.945	0.000	0.000	0.000	0.000	0.000	0.000
741	A	780	LEU	0	-0.025	-0.014	67.142	0.000	0.000	0.000	0.000	0.000	0.000
742	A	781	GLU	-1	-0.937	-0.975	70.423	-0.009	-0.009	0.000	0.000	0.000	0.000
743	A	782	LYS	1	0.731	0.863	72.494	0.008	0.008	0.000	0.000	0.000	0.000
744	A	783	ALA	0	-0.042	-0.015	73.553	0.000	0.000	0.000	0.000	0.000	0.000
745	A	784	ASP	-1	-0.896	-0.946	72.451	-0.010	-0.010	0.000	0.000	0.000	0.000
746	A	785	ILE	0	-0.048	-0.025	69.201	0.000	0.000	0.000	0.000	0.000	0.000
747	A	786	ALA	0	0.046	0.035	67.263	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	787	SER	0	-0.038	-0.028	62.963	0.000	0.000	0.000	0.000	0.000	0.000
749	A	788	LYS	1	0.959	0.981	64.442	0.010	0.010	0.000	0.000	0.000	0.000
750	A	789	VAL	0	0.068	0.018	61.515	0.000	0.000	0.000	0.000	0.000	0.000
751	A	790	ALA	0	-0.046	-0.016	58.711	0.000	0.000	0.000	0.000	0.000	0.000
752	A	791	HIS	0	-0.051	-0.032	59.162	0.000	0.000	0.000	0.000	0.000	0.000
753	A	792	SER	0	0.074	0.043	57.078	0.000	0.000	0.000	0.000	0.000	0.000
754	A	793	ALA	0	0.095	0.043	58.817	0.000	0.000	0.000	0.000	0.000	0.000
755	A	794	LEU	0	0.005	0.007	52.479	0.000	0.000	0.000	0.000	0.000	0.000
756	A	795	VAL	0	-0.037	-0.012	54.305	-0.001	-0.001	0.000	0.000	0.000	0.000
757	A	796	GLU	-1	-0.759	-0.862	55.283	-0.014	-0.014	0.000	0.000	0.000	0.000
758	A	797	THR	0	0.025	-0.005	53.039	0.000	0.000	0.000	0.000	0.000	0.000
759	A	798	SER	0	-0.041	-0.029	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
760	A	799	ASP	-1	-0.917	-0.950	51.611	-0.017	-0.017	0.000	0.000	0.000	0.000
761	A	800	ALA	0	-0.033	-0.012	53.945	0.000	0.000	0.000	0.000	0.000	0.000
762	A	801	LEU	0	0.008	0.018	49.728	0.000	0.000	0.000	0.000	0.000	0.000
763	A	802	GLU	-1	-0.819	-0.885	47.975	-0.021	-0.021	0.000	0.000	0.000	0.000
764	A	803	ALA	0	-0.036	-0.013	50.539	0.000	0.000	0.000	0.000	0.000	0.000
765	A	804	VAL	0	-0.017	0.003	50.162	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:31:LEU)