FMO DATABASE

FMODB ID: 639JZ

Calculation Name: 3SNP-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SNP

Chain ID: A

ChEMBL ID:

UniProt ID: Q01059

Base Structure: X-ray

Registration Date: 2021-09-06

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	857
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-22460362.201452
FMO2-HF: Nuclear repulsion	22130362.743964
FMO2-HF: Total energy	-329999.457488
FMO2-MP2: Total energy	-330969.820816

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:1:ACE )

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.944	3.031	-0.005	-0.404	-0.68	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.008

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].
3	A	3	ASN	0	0.079	0.051	3.841	0.900	1.735	-0.006	-0.366	-0.464
4	A	4	PRO	0	-0.057	-0.033	6.708	0.066	0.066	0.000	0.000	0.000
5	A	5	PHE	0	0.068	0.011	9.100	0.095	0.095	0.000	0.000	0.000
6	A	6	ALA	0	0.015	0.003	9.985	0.055	0.055	0.000	0.000	0.000
7	A	7	TYR	0	-0.031	-0.006	11.931	0.054	0.054	0.000	0.000	0.000
8	A	8	LEU	0	0.001	0.003	14.890	0.046	0.046	0.000	0.000	0.000
9	A	9	ALA	0	-0.076	-0.019	14.659	0.037	0.037	0.000	0.000	0.000
10	A	10	GLU	-1	-0.827	-0.921	16.623	-0.171	-0.171	0.000	0.000	0.000
11	A	11	PRO	0	-0.009	-0.023	19.970	0.005	0.005	0.000	0.000	0.000
12	A	12	LEU	0	-0.015	0.014	22.569	0.008	0.008	0.000	0.000	0.000
13	A	13	ASP	-1	-0.896	-0.984	24.922	-0.084	-0.084	0.000	0.000	0.000
14	A	14	PRO	0	0.041	0.034	26.590	-0.005	-0.005	0.000	0.000	0.000
15	A	15	ALA	0	0.024	0.027	27.555	-0.004	-0.004	0.000	0.000	0.000
16	A	16	GLN	0	-0.100	-0.059	25.960	0.001	0.001	0.000	0.000	0.000
17	A	17	PRO	0	0.039	0.011	23.266	-0.010	-0.010	0.000	0.000	0.000
18	A	18	GLY	0	-0.009	-0.005	20.688	-0.020	-0.020	0.000	0.000	0.000
19	A	19	LYS	1	0.839	0.942	20.164	0.105	0.105	0.000	0.000	0.000
20	A	20	LYS	1	0.899	0.956	16.130	0.291	0.291	0.000	0.000	0.000
21	A	21	PHE	0	0.028	0.015	18.870	0.011	0.011	0.000	0.000	0.000
22	A	22	PHE	0	0.044	0.019	12.121	-0.010	-0.010	0.000	0.000	0.000
23	A	23	ASN	0	0.037	0.003	17.814	0.037	0.037	0.000	0.000	0.000
24	A	24	LEU	0	0.035	0.001	18.309	-0.006	-0.006	0.000	0.000	0.000
25	A	25	ASN	0	-0.022	0.000	21.022	0.013	0.013	0.000	0.000	0.000
26	A	26	LYS	1	0.835	0.916	21.006	0.160	0.160	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	0.004	17.478	-0.004	-0.004	0.000	0.000	0.000
28	A	28	ASP	-1	-0.745	-0.865	20.447	-0.054	-0.054	0.000	0.000	0.000
29	A	29	TYR	0	0.006	0.010	23.703	0.010	0.010	0.000	0.000	0.000
30	A	30	SER	0	-0.075	-0.044	26.819	0.007	0.007	0.000	0.000	0.000
31	A	31	ARG	1	0.829	0.902	22.112	0.044	0.044	0.000	0.000	0.000
32	A	32	TYR	0	-0.023	-0.031	23.134	0.004	0.004	0.000	0.000	0.000
33	A	33	GLY	0	-0.013	-0.004	26.038	0.003	0.003	0.000	0.000	0.000
34	A	34	ARG	1	0.888	0.942	29.300	0.035	0.035	0.000	0.000	0.000
35	A	35	LEU	0	-0.020	0.005	24.066	0.005	0.005	0.000	0.000	0.000
36	A	36	PRO	0	0.007	0.014	28.280	-0.003	-0.003	0.000	0.000	0.000
37	A	37	PHE	0	0.035	-0.017	27.812	-0.003	-0.003	0.000	0.000	0.000
38	A	38	SER	0	-0.025	-0.017	26.787	-0.002	-0.002	0.000	0.000	0.000
39	A	39	ILE	0	0.031	0.009	23.986	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.925	23.100	0.042	0.042	0.000	0.000	0.000
41	A	41	VAL	0	0.008	0.007	21.928	-0.010	-0.010	0.000	0.000	0.000
42	A	42	LEU	0	-0.033	-0.005	20.415	-0.004	-0.004	0.000	0.000	0.000
43	A	43	LEU	0	0.006	0.005	18.056	-0.003	-0.003	0.000	0.000	0.000
44	A	44	GLU	-1	-0.783	-0.901	17.303	-0.133	-0.133	0.000	0.000	0.000
45	A	45	ALA	0	0.028	0.027	16.268	-0.024	-0.024	0.000	0.000	0.000
46	A	46	ALA	0	0.008	0.012	13.984	-0.006	-0.006	0.000	0.000	0.000
47	A	47	VAL	0	0.023	-0.007	12.387	-0.023	-0.023	0.000	0.000	0.000
48	A	48	ARG	1	0.825	0.908	11.833	0.063	0.063	0.000	0.000	0.000
49	A	49	ASN	0	-0.124	-0.073	10.100	-0.072	-0.072	0.000	0.000	0.000
50	A	50	CYS	0	-0.057	0.009	8.934	0.087	0.087	0.000	0.000	0.000
51	A	51	ASP	-1	-0.793	-0.916	4.520	0.212	0.225	0.000	-0.008	-0.005
52	A	52	LYS	1	0.835	0.911	3.872	1.092	1.331	0.001	-0.030	-0.211
53	A	53	PHE	0	-0.007	0.013	6.339	0.143	0.143	0.000	0.000	0.000
54	A	54	LEU	0	-0.031	-0.010	7.924	-0.161	-0.161	0.000	0.000	0.000
55	A	55	VAL	0	-0.012	0.008	9.085	-0.087	-0.087	0.000	0.000	0.000
56	A	56	LYS	1	0.886	0.942	9.134	-0.371	-0.371	0.000	0.000	0.000
57	A	57	LYS	1	0.994	0.968	10.793	0.044	0.044	0.000	0.000	0.000
58	A	58	GLU	-1	-0.898	-0.951	12.382	0.130	0.130	0.000	0.000	0.000
59	A	59	ASP	-1	-0.825	-0.903	13.880	0.128	0.128	0.000	0.000	0.000
60	A	60	ILE	0	-0.054	-0.027	12.567	-0.014	-0.014	0.000	0.000	0.000
61	A	61	GLU	-1	-0.877	-0.942	16.058	-0.038	-0.038	0.000	0.000	0.000
62	A	62	ASN	0	0.031	-0.004	18.445	-0.009	-0.009	0.000	0.000	0.000
63	A	63	ILE	0	-0.041	-0.007	17.802	-0.004	-0.004	0.000	0.000	0.000
64	A	64	LEU	0	0.016	0.004	20.250	-0.004	-0.004	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.014	21.971	-0.006	-0.006	0.000	0.000	0.000
66	A	66	TRP	0	0.015	-0.006	24.362	0.004	0.004	0.000	0.000	0.000
67	A	67	ASN	0	-0.042	-0.021	25.992	0.008	0.008	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.033	27.650	0.003	0.003	0.000	0.000	0.000
69	A	69	THR	0	0.041	-0.017	23.533	0.003	0.003	0.000	0.000	0.000
70	A	70	GLN	0	-0.025	0.014	26.805	0.007	0.007	0.000	0.000	0.000
71	A	71	HIS	0	-0.047	-0.025	28.795	0.005	0.005	0.000	0.000	0.000
72	A	72	MET	0	-0.065	-0.029	25.757	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.049	-0.016	28.026	0.002	0.002	0.000	0.000	0.000
74	A	74	ILE	0	0.049	0.026	21.666	0.006	0.006	0.000	0.000	0.000
75	A	75	GLU	-1	-0.864	-0.912	21.017	0.074	0.074	0.000	0.000	0.000
76	A	76	VAL	0	-0.010	-0.003	18.707	0.005	0.005	0.000	0.000	0.000
77	A	77	PRO	0	-0.009	0.001	14.466	0.000	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.034	0.007	17.257	-0.021	-0.021	0.000	0.000	0.000
79	A	79	LYS	1	0.910	0.960	10.908	-0.084	-0.084	0.000	0.000	0.000
80	A	80	PRO	0	-0.024	0.003	16.830	-0.020	-0.020	0.000	0.000	0.000
81	A	81	ALA	0	-0.034	-0.004	18.423	-0.001	-0.001	0.000	0.000	0.000
82	A	82	ARG	1	0.810	0.879	19.979	0.013	0.013	0.000	0.000	0.000
83	A	83	VAL	0	0.035	0.020	21.675	0.005	0.005	0.000	0.000	0.000
84	A	84	ILE	0	-0.005	0.012	24.183	-0.004	-0.004	0.000	0.000	0.000
85	A	85	LEU	0	-0.058	-0.031	25.826	0.005	0.005	0.000	0.000	0.000
86	A	86	GLN	0	0.024	0.013	29.520	-0.003	-0.003	0.000	0.000	0.000
87	A	87	ASP	-1	-0.858	-0.942	33.243	0.019	0.019	0.000	0.000	0.000
88	A	88	PHE	0	-0.018	-0.025	34.543	0.001	0.001	0.000	0.000	0.000
89	A	89	THR	0	-0.055	-0.022	31.503	0.004	0.004	0.000	0.000	0.000
90	A	90	GLY	0	0.089	0.041	28.944	0.004	0.004	0.000	0.000	0.000
91	A	91	VAL	0	-0.018	-0.006	29.131	0.002	0.002	0.000	0.000	0.000
92	A	92	PRO	0	-0.015	-0.008	29.169	0.002	0.002	0.000	0.000	0.000
93	A	93	SER	0	0.066	0.030	24.579	0.007	0.007	0.000	0.000	0.000
94	A	94	VAL	0	0.014	0.009	25.198	0.004	0.004	0.000	0.000	0.000
95	A	95	VAL	0	-0.028	-0.017	27.014	0.001	0.001	0.000	0.000	0.000
96	A	96	ASP	-1	-0.718	-0.780	23.768	0.086	0.086	0.000	0.000	0.000
97	A	97	PHE	0	0.020	-0.005	18.741	0.006	0.006	0.000	0.000	0.000
98	A	98	ALA	0	-0.046	-0.019	23.597	-0.001	-0.001	0.000	0.000	0.000
99	A	99	ALA	0	0.018	0.005	26.296	0.000	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.013	0.004	18.417	0.007	0.007	0.000	0.000	0.000
101	A	101	ARG	1	0.789	0.907	22.117	-0.030	-0.030	0.000	0.000	0.000
102	A	102	ASP	-1	-0.860	-0.910	23.704	0.051	0.051	0.000	0.000	0.000
103	A	103	ALA	0	-0.021	-0.016	22.746	-0.001	-0.001	0.000	0.000	0.000
104	A	104	VAL	0	0.022	0.009	19.264	0.004	0.004	0.000	0.000	0.000
105	A	105	LYS	1	0.936	0.988	21.905	-0.045	-0.045	0.000	0.000	0.000
106	A	106	LYS	1	0.906	0.953	24.956	-0.079	-0.079	0.000	0.000	0.000
107	A	107	LEU	0	-0.038	-0.012	20.311	0.002	0.002	0.000	0.000	0.000
108	A	108	GLY	0	-0.043	-0.011	22.153	0.003	0.003	0.000	0.000	0.000
109	A	109	GLY	0	0.059	0.033	20.162	0.002	0.002	0.000	0.000	0.000
110	A	110	ASP	-1	-0.870	-0.957	19.512	0.009	0.009	0.000	0.000	0.000
111	A	111	PRO	0	0.025	0.000	20.107	0.008	0.008	0.000	0.000	0.000
112	A	112	GLU	-1	-0.913	-0.963	21.391	0.007	0.007	0.000	0.000	0.000
113	A	113	LYS	1	0.912	0.957	15.397	-0.019	-0.019	0.000	0.000	0.000
114	A	114	ILE	0	-0.005	0.017	16.679	0.010	0.010	0.000	0.000	0.000
115	A	115	ASN	0	-0.005	-0.014	17.713	-0.020	-0.020	0.000	0.000	0.000
116	A	116	PRO	0	-0.015	0.000	17.481	0.011	0.011	0.000	0.000	0.000
117	A	117	ILE	0	0.008	0.013	13.187	-0.014	-0.014	0.000	0.000	0.000
118	A	118	CYS	0	-0.027	0.008	15.969	-0.020	-0.020	0.000	0.000	0.000
119	A	119	PRO	0	-0.023	-0.019	18.590	0.007	0.007	0.000	0.000	0.000
120	A	120	VAL	0	0.022	0.010	22.224	0.006	0.006	0.000	0.000	0.000
121	A	121	ASP	-1	-0.766	-0.895	24.786	-0.012	-0.012	0.000	0.000	0.000
122	A	122	LEU	0	0.004	-0.014	28.466	0.004	0.004	0.000	0.000	0.000
123	A	123	VAL	0	0.015	0.006	30.889	-0.003	-0.003	0.000	0.000	0.000
124	A	124	ILE	0	-0.018	-0.003	33.866	0.003	0.003	0.000	0.000	0.000
125	A	125	ASP	-1	-0.746	-0.845	36.922	0.004	0.004	0.000	0.000	0.000
126	A	126	HIS	0	0.028	0.016	39.550	-0.001	-0.001	0.000	0.000	0.000
127	A	127	SER	0	-0.062	-0.038	42.023	0.000	0.000	0.000	0.000	0.000
128	A	128	NME	0	-0.005	0.014	45.575	-0.001	-0.001	0.000	0.000	0.000
129	A	145	ACE	0	0.029	0.003	52.391	0.000	0.000	0.000	0.000	0.000
130	A	146	GLU	-1	-0.898	-0.948	46.340	0.017	0.017	0.000	0.000	0.000
131	A	147	PHE	0	0.021	0.012	45.176	0.001	0.001	0.000	0.000	0.000
132	A	148	GLU	-1	-0.866	-0.953	45.516	0.011	0.011	0.000	0.000	0.000
133	A	149	ARG	1	0.836	0.917	45.304	-0.017	-0.017	0.000	0.000	0.000
134	A	150	ASN	0	-0.021	-0.015	41.174	0.003	0.003	0.000	0.000	0.000
135	A	151	ARG	1	0.945	1.003	40.903	-0.010	-0.010	0.000	0.000	0.000
136	A	152	GLU	-1	-0.766	-0.852	39.300	0.025	0.025	0.000	0.000	0.000
137	A	153	ARG	1	0.952	0.983	36.658	-0.024	-0.024	0.000	0.000	0.000
138	A	154	PHE	0	-0.012	-0.005	36.228	0.000	0.000	0.000	0.000	0.000
139	A	155	GLU	-1	-0.862	-0.945	36.739	0.010	0.010	0.000	0.000	0.000
140	A	156	PHE	0	-0.035	-0.019	30.135	-0.001	-0.001	0.000	0.000	0.000
141	A	157	LEU	0	0.036	0.006	31.124	0.001	0.001	0.000	0.000	0.000
142	A	158	LYS	1	0.905	0.990	32.027	-0.008	-0.008	0.000	0.000	0.000
143	A	159	TRP	0	-0.023	0.004	28.085	-0.002	-0.002	0.000	0.000	0.000
144	A	160	GLY	0	0.040	0.011	29.059	-0.001	-0.001	0.000	0.000	0.000
145	A	161	SER	0	-0.052	-0.048	28.185	-0.002	-0.002	0.000	0.000	0.000
146	A	162	LYS	1	0.893	0.962	29.163	-0.003	-0.003	0.000	0.000	0.000
147	A	163	ALA	0	-0.053	-0.013	27.810	-0.003	-0.003	0.000	0.000	0.000
148	A	164	PHE	0	-0.035	-0.022	22.657	0.003	0.003	0.000	0.000	0.000
149	A	165	ARG	1	0.922	0.945	18.082	0.001	0.001	0.000	0.000	0.000
150	A	166	ASN	0	-0.030	-0.020	20.144	0.000	0.000	0.000	0.000	0.000
151	A	167	MET	0	0.002	0.029	24.013	0.003	0.003	0.000	0.000	0.000
152	A	168	ARG	1	0.882	0.950	26.153	0.016	0.016	0.000	0.000	0.000
153	A	169	ILE	0	0.006	-0.013	29.449	0.004	0.004	0.000	0.000	0.000
154	A	170	ILE	0	-0.009	0.010	32.605	-0.003	-0.003	0.000	0.000	0.000
155	A	171	PRO	0	-0.005	0.000	35.662	0.003	0.003	0.000	0.000	0.000
156	A	172	PRO	0	0.048	0.028	38.381	-0.001	-0.001	0.000	0.000	0.000
157	A	173	GLY	0	-0.027	-0.008	41.490	0.000	0.000	0.000	0.000	0.000
158	A	174	SER	0	0.033	0.001	40.580	-0.001	-0.001	0.000	0.000	0.000
159	A	175	GLY	0	0.007	0.010	40.987	0.000	0.000	0.000	0.000	0.000
160	A	176	ILE	0	0.007	0.009	40.990	0.001	0.001	0.000	0.000	0.000
161	A	177	ILE	0	-0.037	-0.007	42.373	0.001	0.001	0.000	0.000	0.000
162	A	178	HIS	1	0.820	0.859	35.603	-0.007	-0.007	0.000	0.000	0.000
163	A	179	GLN	0	0.039	-0.002	37.964	0.000	0.000	0.000	0.000	0.000
164	A	180	VAL	0	0.035	0.018	37.787	-0.001	-0.001	0.000	0.000	0.000
165	A	181	ASN	0	-0.024	-0.027	36.161	-0.004	-0.004	0.000	0.000	0.000
166	A	182	LEU	0	-0.026	-0.015	32.657	-0.001	-0.001	0.000	0.000	0.000
167	A	183	GLU	-1	-0.850	-0.919	32.834	-0.014	-0.014	0.000	0.000	0.000
168	A	184	TYR	0	-0.047	-0.002	33.942	-0.003	-0.003	0.000	0.000	0.000
169	A	185	LEU	0	-0.077	-0.033	30.042	-0.003	-0.003	0.000	0.000	0.000
170	A	186	ALA	0	-0.008	0.014	29.197	-0.002	-0.002	0.000	0.000	0.000
171	A	187	ARG	1	0.809	0.899	25.481	0.025	0.025	0.000	0.000	0.000
172	A	188	VAL	0	0.012	0.004	27.820	-0.004	-0.004	0.000	0.000	0.000
173	A	189	VAL	0	-0.031	-0.035	24.432	-0.003	-0.003	0.000	0.000	0.000
174	A	190	PHE	0	-0.063	-0.026	21.417	0.006	0.006	0.000	0.000	0.000
175	A	191	ASP	-1	-0.879	-0.948	22.781	-0.108	-0.108	0.000	0.000	0.000
176	A	192	GLN	0	-0.032	-0.027	18.589	0.018	0.018	0.000	0.000	0.000
177	A	193	ASP	-1	-0.868	-0.932	16.441	-0.135	-0.135	0.000	0.000	0.000
178	A	194	GLY	0	-0.004	0.000	16.776	-0.031	-0.031	0.000	0.000	0.000
179	A	195	TYR	0	-0.081	-0.047	13.271	-0.033	-0.033	0.000	0.000	0.000
180	A	196	TYR	0	0.037	0.016	18.671	0.024	0.024	0.000	0.000	0.000
181	A	197	TYR	0	-0.040	-0.014	18.321	-0.017	-0.017	0.000	0.000	0.000
182	A	198	PRO	0	0.043	0.019	20.565	0.009	0.009	0.000	0.000	0.000
183	A	199	ASP	-1	-0.760	-0.825	21.833	-0.027	-0.027	0.000	0.000	0.000
184	A	200	SER	0	0.046	0.016	21.335	0.004	0.004	0.000	0.000	0.000
185	A	201	LEU	0	-0.044	-0.040	23.051	-0.001	-0.001	0.000	0.000	0.000
186	A	202	VAL	0	0.048	0.035	22.751	0.002	0.002	0.000	0.000	0.000
187	A	203	GLY	0	0.046	0.015	25.398	-0.001	-0.001	0.000	0.000	0.000
188	A	204	THR	0	-0.100	-0.046	28.018	0.001	0.001	0.000	0.000	0.000
189	A	205	ASP	-1	-0.739	-0.875	30.240	0.011	0.011	0.000	0.000	0.000
190	A	206	SER	0	0.012	0.023	32.548	0.000	0.000	0.000	0.000	0.000
191	A	207	HIS	0	-0.077	-0.043	34.814	0.000	0.000	0.000	0.000	0.000
192	A	208	THR	0	0.000	-0.018	28.824	-0.003	-0.003	0.000	0.000	0.000
193	A	209	THR	0	0.035	0.017	31.841	-0.002	-0.002	0.000	0.000	0.000
194	A	210	MET	0	-0.062	-0.009	32.942	-0.003	-0.003	0.000	0.000	0.000
195	A	211	ILE	0	-0.031	-0.015	29.857	-0.003	-0.003	0.000	0.000	0.000
196	A	212	ASP	-1	-0.735	-0.874	29.927	-0.007	-0.007	0.000	0.000	0.000
197	A	213	GLY	0	-0.058	-0.035	32.210	-0.002	-0.002	0.000	0.000	0.000
198	A	214	LEU	0	-0.081	-0.053	32.983	-0.002	-0.002	0.000	0.000	0.000
199	A	215	GLY	0	0.024	0.015	31.281	-0.004	-0.004	0.000	0.000	0.000
200	A	216	VAL	0	-0.087	-0.034	26.726	-0.004	-0.004	0.000	0.000	0.000
201	A	217	LEU	0	0.003	0.019	23.970	0.003	0.003	0.000	0.000	0.000
202	A	218	GLY	0	0.032	-0.005	25.877	0.000	0.000	0.000	0.000	0.000
203	A	219	TRP	0	0.025	0.000	24.573	-0.002	-0.002	0.000	0.000	0.000
204	A	220	GLY	0	0.005	0.006	27.922	0.002	0.002	0.000	0.000	0.000
205	A	221	VAL	0	-0.030	-0.021	24.934	0.003	0.003	0.000	0.000	0.000
206	A	222	GLY	0	0.035	0.006	27.773	-0.003	-0.003	0.000	0.000	0.000
207	A	223	GLY	0	0.022	0.004	26.850	0.001	0.001	0.000	0.000	0.000
208	A	224	ILE	0	-0.018	-0.009	23.857	0.002	0.002	0.000	0.000	0.000
209	A	225	GLU	-1	-0.824	-0.925	22.721	0.088	0.088	0.000	0.000	0.000
210	A	226	ALA	0	0.007	0.016	21.905	0.002	0.002	0.000	0.000	0.000
211	A	227	GLH	0	-0.055	-0.112	21.841	-0.003	-0.003	0.000	0.000	0.000
212	A	228	ALA	0	0.007	-0.001	18.997	0.010	0.010	0.000	0.000	0.000
213	A	229	VAL	0	0.044	0.032	17.442	0.015	0.015	0.000	0.000	0.000
214	A	230	MET	0	-0.087	-0.013	17.242	-0.002	-0.002	0.000	0.000	0.000
215	A	231	LEU	0	-0.026	-0.017	16.473	-0.001	-0.001	0.000	0.000	0.000
216	A	232	GLY	0	-0.036	-0.010	13.005	0.036	0.036	0.000	0.000	0.000
217	A	233	GLN	0	-0.013	-0.009	12.901	0.032	0.032	0.000	0.000	0.000
218	A	234	PRO	0	-0.025	-0.011	13.310	-0.032	-0.032	0.000	0.000	0.000
219	A	235	ILE	0	0.019	0.016	16.230	0.011	0.011	0.000	0.000	0.000
220	A	236	SER	0	-0.040	-0.043	19.345	0.001	0.001	0.000	0.000	0.000
221	A	237	MET	0	-0.043	-0.035	20.452	-0.010	-0.010	0.000	0.000	0.000
222	A	238	VAL	0	0.025	0.029	22.745	0.001	0.001	0.000	0.000	0.000
223	A	239	LEU	0	-0.016	0.001	22.736	-0.007	-0.007	0.000	0.000	0.000
224	A	240	PRO	0	0.012	0.021	25.075	0.000	0.000	0.000	0.000	0.000
225	A	241	GLN	0	0.063	0.029	28.507	-0.006	-0.006	0.000	0.000	0.000
226	A	242	VAL	0	-0.019	-0.023	29.731	0.000	0.000	0.000	0.000	0.000
227	A	243	ILE	0	-0.007	-0.004	32.705	-0.002	-0.002	0.000	0.000	0.000
228	A	244	GLY	0	0.067	0.031	36.339	-0.001	-0.001	0.000	0.000	0.000
229	A	245	TYR	0	0.011	-0.026	37.456	0.001	0.001	0.000	0.000	0.000
230	A	246	ARG	1	0.885	0.931	40.378	0.011	0.011	0.000	0.000	0.000
231	A	247	LEU	0	-0.004	0.005	42.444	0.001	0.001	0.000	0.000	0.000
232	A	248	MET	0	-0.006	0.005	44.902	-0.002	-0.002	0.000	0.000	0.000
233	A	249	GLY	0	0.012	0.027	47.742	0.001	0.001	0.000	0.000	0.000
234	A	250	LYS	1	0.941	0.960	50.317	0.010	0.010	0.000	0.000	0.000
235	A	251	PRO	0	-0.004	0.011	51.390	0.001	0.001	0.000	0.000	0.000
236	A	252	HIS	0	0.019	-0.002	54.120	-0.001	-0.001	0.000	0.000	0.000
237	A	253	PRO	0	0.000	-0.020	56.932	0.000	0.000	0.000	0.000	0.000
238	A	254	LEU	0	0.029	0.014	58.512	0.000	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.032	0.010	53.339	0.000	0.000	0.000	0.000	0.000
240	A	256	THR	0	-0.020	-0.005	53.951	-0.001	-0.001	0.000	0.000	0.000
241	A	257	SER	0	0.032	-0.016	48.272	0.000	0.000	0.000	0.000	0.000
242	A	258	THR	0	-0.016	-0.004	49.393	0.000	0.000	0.000	0.000	0.000
243	A	259	ASP	-1	-0.831	-0.903	50.557	-0.002	-0.002	0.000	0.000	0.000
244	A	260	ILE	0	0.012	0.024	46.966	0.000	0.000	0.000	0.000	0.000
245	A	261	VAL	0	0.027	0.011	45.039	0.000	0.000	0.000	0.000	0.000
246	A	262	LEU	0	-0.004	-0.012	46.560	0.001	0.001	0.000	0.000	0.000
247	A	263	THR	0	-0.046	-0.037	48.947	0.001	0.001	0.000	0.000	0.000
248	A	264	ILE	0	-0.001	0.001	42.925	0.001	0.001	0.000	0.000	0.000
249	A	265	THR	0	-0.002	-0.004	43.928	0.001	0.001	0.000	0.000	0.000
250	A	266	LYS	1	0.910	0.957	44.956	-0.001	-0.001	0.000	0.000	0.000
251	A	267	HIS	0	-0.063	-0.024	45.953	0.001	0.001	0.000	0.000	0.000
252	A	268	LEU	0	0.053	0.019	39.977	0.001	0.001	0.000	0.000	0.000
253	A	269	ARG	1	0.925	0.966	42.732	-0.007	-0.007	0.000	0.000	0.000
254	A	270	GLN	0	-0.067	-0.034	44.375	0.001	0.001	0.000	0.000	0.000
255	A	271	VAL	0	-0.025	0.003	41.361	0.000	0.000	0.000	0.000	0.000
256	A	272	GLY	0	0.026	0.039	41.785	0.001	0.001	0.000	0.000	0.000
257	A	273	VAL	0	-0.031	-0.030	37.218	0.000	0.000	0.000	0.000	0.000
258	A	274	VAL	0	0.018	0.002	36.284	0.001	0.001	0.000	0.000	0.000
259	A	275	GLY	0	-0.021	-0.003	33.001	0.001	0.001	0.000	0.000	0.000
260	A	276	LYS	1	0.871	0.957	31.725	-0.010	-0.010	0.000	0.000	0.000
261	A	277	PHE	0	0.025	0.016	26.290	0.001	0.001	0.000	0.000	0.000
262	A	278	VAL	0	-0.021	-0.008	32.124	-0.001	-0.001	0.000	0.000	0.000
263	A	279	GLU	-1	-0.764	-0.869	30.935	-0.022	-0.022	0.000	0.000	0.000
264	A	280	PHE	0	-0.003	-0.009	34.528	0.001	0.001	0.000	0.000	0.000
265	A	281	PHE	0	-0.022	-0.020	36.502	-0.003	-0.003	0.000	0.000	0.000
266	A	282	GLY	0	0.078	0.052	38.880	0.002	0.002	0.000	0.000	0.000
267	A	283	PRO	0	0.043	0.007	42.106	-0.001	-0.001	0.000	0.000	0.000
268	A	284	GLY	0	0.001	-0.017	44.296	0.000	0.000	0.000	0.000	0.000
269	A	285	VAL	0	0.022	0.029	38.852	0.001	0.001	0.000	0.000	0.000
270	A	286	ALA	0	-0.011	0.005	42.173	0.000	0.000	0.000	0.000	0.000
271	A	287	GLN	0	-0.051	-0.039	43.336	0.001	0.001	0.000	0.000	0.000
272	A	288	LEU	0	-0.042	0.001	41.978	0.001	0.001	0.000	0.000	0.000
273	A	289	SER	0	0.048	0.029	42.427	-0.001	-0.001	0.000	0.000	0.000
274	A	290	ILE	0	0.067	0.017	37.479	0.001	0.001	0.000	0.000	0.000
275	A	291	ALA	0	0.044	0.034	40.123	0.001	0.001	0.000	0.000	0.000
276	A	292	ASP	-1	-0.800	-0.903	42.616	-0.007	-0.007	0.000	0.000	0.000
277	A	293	ARG	1	0.774	0.863	37.447	0.021	0.021	0.000	0.000	0.000
278	A	294	ALA	0	0.039	0.024	37.810	0.002	0.002	0.000	0.000	0.000
279	A	295	THR	0	-0.048	-0.019	38.868	0.002	0.002	0.000	0.000	0.000
280	A	296	ILE	0	-0.013	-0.011	39.841	0.002	0.002	0.000	0.000	0.000
281	A	297	ALA	0	0.026	0.023	35.242	0.002	0.002	0.000	0.000	0.000
282	A	298	ASN	0	0.021	-0.001	36.751	0.003	0.003	0.000	0.000	0.000
283	A	299	MET	0	-0.074	-0.025	38.240	0.001	0.001	0.000	0.000	0.000
284	A	300	CYS	0	0.001	0.003	35.155	0.001	0.001	0.000	0.000	0.000
285	A	301	PRO	0	0.006	-0.009	36.706	0.002	0.002	0.000	0.000	0.000
286	A	302	GLU	-1	-0.969	-0.980	38.416	0.007	0.007	0.000	0.000	0.000
287	A	303	TYR	0	-0.059	-0.029	37.935	0.000	0.000	0.000	0.000	0.000
288	A	304	GLY	0	0.003	0.001	37.957	0.000	0.000	0.000	0.000	0.000
289	A	305	ALA	0	-0.006	0.021	34.834	0.002	0.002	0.000	0.000	0.000
290	A	306	THR	0	-0.036	-0.008	28.601	0.002	0.002	0.000	0.000	0.000
291	A	307	ALA	0	0.028	-0.006	30.135	0.000	0.000	0.000	0.000	0.000
292	A	308	THR	0	-0.025	-0.023	32.061	0.000	0.000	0.000	0.000	0.000
293	A	309	PHE	0	-0.006	0.000	28.401	-0.001	-0.001	0.000	0.000	0.000
294	A	310	PHE	0	0.036	-0.003	32.677	0.000	0.000	0.000	0.000	0.000
295	A	311	PRO	0	-0.026	-0.001	31.539	-0.002	-0.002	0.000	0.000	0.000
296	A	312	VAL	0	0.067	0.039	29.939	0.001	0.001	0.000	0.000	0.000
297	A	313	ASP	-1	-0.704	-0.817	32.773	-0.028	-0.028	0.000	0.000	0.000
298	A	314	GLU	-1	-0.803	-0.928	35.930	-0.037	-0.037	0.000	0.000	0.000
299	A	315	VAL	0	-0.034	-0.003	38.416	0.000	0.000	0.000	0.000	0.000
300	A	316	SER	0	0.044	0.006	34.549	0.001	0.001	0.000	0.000	0.000
301	A	317	ILE	0	-0.021	-0.003	32.829	0.000	0.000	0.000	0.000	0.000
302	A	318	LYS	1	0.918	0.950	36.129	0.029	0.029	0.000	0.000	0.000
303	A	319	TYR	0	-0.016	-0.034	37.011	0.001	0.001	0.000	0.000	0.000
304	A	320	LEU	0	0.010	0.003	32.240	0.001	0.001	0.000	0.000	0.000
305	A	321	VAL	0	-0.016	0.008	36.454	0.000	0.000	0.000	0.000	0.000
306	A	322	GLN	0	-0.036	-0.023	39.131	0.003	0.003	0.000	0.000	0.000
307	A	323	THR	0	-0.039	-0.017	37.149	0.001	0.001	0.000	0.000	0.000
308	A	324	GLY	0	0.043	0.027	38.969	0.001	0.001	0.000	0.000	0.000
309	A	325	ARG	1	0.841	0.936	29.657	0.037	0.037	0.000	0.000	0.000
310	A	326	ASP	-1	-0.786	-0.899	35.014	-0.046	-0.046	0.000	0.000	0.000
311	A	327	GLU	-1	-0.853	-0.953	35.503	-0.040	-0.040	0.000	0.000	0.000
312	A	328	SER	0	-0.112	-0.041	34.604	-0.003	-0.003	0.000	0.000	0.000
313	A	329	LYS	1	0.962	0.975	28.254	0.066	0.066	0.000	0.000	0.000
314	A	330	VAL	0	0.039	0.021	31.272	-0.004	-0.004	0.000	0.000	0.000
315	A	331	LYS	1	0.914	0.946	32.888	0.043	0.043	0.000	0.000	0.000
316	A	332	GLN	0	-0.023	-0.006	28.449	-0.008	-0.008	0.000	0.000	0.000
317	A	333	ILE	0	0.014	0.019	28.343	-0.005	-0.005	0.000	0.000	0.000
318	A	334	ARG	1	0.892	0.944	29.059	0.042	0.042	0.000	0.000	0.000
319	A	335	LYS	1	0.945	0.987	29.620	0.087	0.087	0.000	0.000	0.000
320	A	336	TYR	0	0.037	-0.003	21.308	0.000	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.015	-0.002	26.568	-0.003	-0.003	0.000	0.000	0.000
322	A	338	GLN	0	-0.015	-0.014	28.072	-0.001	-0.001	0.000	0.000	0.000
323	A	339	ALA	0	-0.029	0.006	26.293	0.000	0.000	0.000	0.000	0.000
324	A	340	VAL	0	-0.019	-0.008	22.071	-0.005	-0.005	0.000	0.000	0.000
325	A	341	GLY	0	0.021	0.036	25.008	0.002	0.002	0.000	0.000	0.000
326	A	342	MET	0	-0.041	-0.036	22.180	0.007	0.007	0.000	0.000	0.000
327	A	343	PHE	0	-0.041	-0.013	28.143	0.004	0.004	0.000	0.000	0.000
328	A	344	ARG	1	0.811	0.878	31.432	0.028	0.028	0.000	0.000	0.000
329	A	345	ASP	-1	-0.834	-0.904	34.298	-0.031	-0.031	0.000	0.000	0.000
330	A	346	TYR	0	-0.058	-0.048	35.883	0.001	0.001	0.000	0.000	0.000
331	A	347	SER	0	-0.128	-0.073	39.687	0.002	0.002	0.000	0.000	0.000
332	A	348	ASP	-1	-0.778	-0.835	38.501	-0.032	-0.032	0.000	0.000	0.000
333	A	349	PRO	0	-0.002	-0.025	39.095	-0.001	-0.001	0.000	0.000	0.000
334	A	350	SER	0	-0.105	-0.071	38.686	0.000	0.000	0.000	0.000	0.000
335	A	351	GLN	0	0.037	0.019	33.574	0.001	0.001	0.000	0.000	0.000
336	A	352	ASP	-1	-0.882	-0.930	34.379	-0.023	-0.023	0.000	0.000	0.000
337	A	353	PRO	0	-0.063	-0.024	31.843	-0.001	-0.001	0.000	0.000	0.000
338	A	354	ASP	-1	-0.920	-0.955	32.676	-0.015	-0.015	0.000	0.000	0.000
339	A	355	PHE	0	-0.027	-0.023	33.283	0.002	0.002	0.000	0.000	0.000
340	A	356	THR	0	0.014	0.018	32.968	0.000	0.000	0.000	0.000	0.000
341	A	357	GLN	0	-0.020	-0.023	35.381	0.001	0.001	0.000	0.000	0.000
342	A	358	VAL	0	0.000	0.005	38.346	-0.001	-0.001	0.000	0.000	0.000
343	A	359	VAL	0	-0.021	0.013	40.873	0.001	0.001	0.000	0.000	0.000
344	A	360	GLU	-1	-0.844	-0.935	42.980	-0.010	-0.010	0.000	0.000	0.000
345	A	361	LEU	0	-0.001	0.004	45.615	0.001	0.001	0.000	0.000	0.000
346	A	362	ASP	-1	-0.767	-0.892	47.930	-0.010	-0.010	0.000	0.000	0.000
347	A	363	LEU	0	0.029	-0.012	47.896	0.001	0.001	0.000	0.000	0.000
348	A	364	LYS	1	0.823	0.934	51.377	0.009	0.009	0.000	0.000	0.000
349	A	365	THR	0	-0.036	-0.032	53.005	0.001	0.001	0.000	0.000	0.000
350	A	366	VAL	0	-0.052	-0.010	51.664	0.001	0.001	0.000	0.000	0.000
351	A	367	VAL	0	0.024	0.007	54.703	0.000	0.000	0.000	0.000	0.000
352	A	368	PRO	0	0.023	0.019	57.995	0.001	0.001	0.000	0.000	0.000
353	A	369	CYS	0	-0.081	-0.030	59.120	0.000	0.000	0.000	0.000	0.000
354	A	370	CYS	0	-0.012	0.009	60.698	0.000	0.000	0.000	0.000	0.000
355	A	371	SER	0	-0.072	-0.034	61.185	0.000	0.000	0.000	0.000	0.000
356	A	372	GLY	0	0.076	0.068	63.524	0.000	0.000	0.000	0.000	0.000
357	A	373	PRO	0	-0.067	-0.032	66.964	0.000	0.000	0.000	0.000	0.000
358	A	374	LYS	1	0.932	0.970	69.226	-0.002	-0.002	0.000	0.000	0.000
359	A	375	ARG	1	0.815	0.881	65.014	-0.003	-0.003	0.000	0.000	0.000
360	A	376	PRO	0	0.021	0.010	60.776	0.000	0.000	0.000	0.000	0.000
361	A	377	GLN	0	-0.002	-0.010	60.587	0.000	0.000	0.000	0.000	0.000
362	A	378	ASP	-1	-0.825	-0.866	61.646	0.003	0.003	0.000	0.000	0.000
363	A	379	LYS	1	0.908	0.962	57.389	-0.002	-0.002	0.000	0.000	0.000
364	A	380	VAL	0	0.039	0.021	62.819	0.000	0.000	0.000	0.000	0.000
365	A	381	ALA	0	0.083	0.029	62.760	0.000	0.000	0.000	0.000	0.000
366	A	382	VAL	0	0.016	-0.022	62.433	0.000	0.000	0.000	0.000	0.000
367	A	383	SER	0	0.001	0.001	64.818	0.000	0.000	0.000	0.000	0.000
368	A	384	ASP	-1	-0.920	-0.948	66.974	-0.002	-0.002	0.000	0.000	0.000
369	A	385	MET	0	-0.044	-0.022	67.077	0.000	0.000	0.000	0.000	0.000
370	A	386	LYS	1	0.919	0.982	69.618	0.003	0.003	0.000	0.000	0.000
371	A	387	LYS	1	0.965	0.980	71.198	0.002	0.002	0.000	0.000	0.000
372	A	388	ASP	-1	-0.823	-0.911	69.967	0.001	0.001	0.000	0.000	0.000
373	A	389	PHE	0	0.041	0.027	72.360	0.000	0.000	0.000	0.000	0.000
374	A	390	GLU	-1	-0.837	-0.944	74.053	-0.001	-0.001	0.000	0.000	0.000
375	A	391	SER	0	-0.038	-0.016	74.918	0.000	0.000	0.000	0.000	0.000
376	A	392	CYS	0	-0.110	-0.056	73.389	0.000	0.000	0.000	0.000	0.000
377	A	393	LEU	0	-0.025	0.001	76.168	0.000	0.000	0.000	0.000	0.000
378	A	394	GLY	0	0.041	0.020	79.484	0.000	0.000	0.000	0.000	0.000
379	A	395	ALA	0	-0.013	-0.008	77.366	0.000	0.000	0.000	0.000	0.000
380	A	396	LYS	1	0.945	0.976	79.281	-0.002	-0.002	0.000	0.000	0.000
381	A	397	GLN	0	-0.022	-0.019	77.696	0.000	0.000	0.000	0.000	0.000
382	A	398	GLY	0	0.094	0.068	75.262	0.000	0.000	0.000	0.000	0.000
383	A	399	PHE	0	-0.023	-0.045	69.567	0.000	0.000	0.000	0.000	0.000
384	A	400	LYS	1	0.860	0.918	68.206	-0.001	-0.001	0.000	0.000	0.000
385	A	401	GLY	0	0.053	0.023	72.699	0.000	0.000	0.000	0.000	0.000
386	A	402	PHE	0	-0.079	-0.052	74.153	0.000	0.000	0.000	0.000	0.000
387	A	403	GLN	0	-0.015	0.001	79.013	0.000	0.000	0.000	0.000	0.000
388	A	404	VAL	0	0.002	0.008	82.147	0.000	0.000	0.000	0.000	0.000
389	A	405	ALA	0	0.022	0.001	84.741	0.000	0.000	0.000	0.000	0.000
390	A	406	PRO	0	0.013	-0.008	86.329	0.000	0.000	0.000	0.000	0.000
391	A	407	ASP	-1	-0.890	-0.939	87.407	0.000	0.000	0.000	0.000	0.000
392	A	408	HIS	1	0.898	0.913	87.053	0.000	0.000	0.000	0.000	0.000
393	A	409	HIS	0	-0.060	0.000	83.247	0.000	0.000	0.000	0.000	0.000
394	A	410	ASN	0	-0.036	-0.038	83.735	0.000	0.000	0.000	0.000	0.000
395	A	411	ASP	-1	-0.807	-0.858	85.728	0.000	0.000	0.000	0.000	0.000
396	A	412	HIS	0	-0.029	-0.049	84.952	0.000	0.000	0.000	0.000	0.000
397	A	413	LYS	1	0.910	1.002	85.941	0.000	0.000	0.000	0.000	0.000
398	A	414	THR	0	0.017	0.002	86.275	0.000	0.000	0.000	0.000	0.000
399	A	415	PHE	0	-0.009	-0.010	81.440	0.000	0.000	0.000	0.000	0.000
400	A	416	ILE	0	0.074	0.031	86.906	0.000	0.000	0.000	0.000	0.000
401	A	417	TYR	0	-0.039	-0.033	78.442	0.000	0.000	0.000	0.000	0.000
402	A	418	ASN	0	-0.034	-0.031	80.831	0.000	0.000	0.000	0.000	0.000
403	A	419	ASP	-1	-0.884	-0.930	84.711	-0.002	-0.002	0.000	0.000	0.000
404	A	420	SER	0	-0.035	-0.017	84.525	0.000	0.000	0.000	0.000	0.000
405	A	421	GLU	-1	-0.924	-0.956	86.621	-0.001	-0.001	0.000	0.000	0.000
406	A	422	PHE	0	-0.025	-0.023	81.656	0.000	0.000	0.000	0.000	0.000
407	A	423	THR	0	0.004	-0.001	83.825	0.000	0.000	0.000	0.000	0.000
408	A	424	LEU	0	-0.044	-0.022	79.652	0.000	0.000	0.000	0.000	0.000
409	A	425	SER	0	0.063	0.018	81.309	0.000	0.000	0.000	0.000	0.000
410	A	426	HIS	0	0.041	0.029	80.082	0.000	0.000	0.000	0.000	0.000
411	A	427	GLY	0	-0.003	-0.024	76.035	0.000	0.000	0.000	0.000	0.000
412	A	428	SER	0	-0.021	-0.002	75.481	0.000	0.000	0.000	0.000	0.000
413	A	429	VAL	0	-0.053	-0.013	70.907	0.000	0.000	0.000	0.000	0.000
414	A	430	VAL	0	0.011	0.008	73.957	0.000	0.000	0.000	0.000	0.000
415	A	431	ILE	0	-0.030	-0.007	69.213	0.000	0.000	0.000	0.000	0.000
416	A	432	ALA	0	0.026	0.022	67.619	0.000	0.000	0.000	0.000	0.000
417	A	433	ALA	0	0.015	0.012	64.911	0.000	0.000	0.000	0.000	0.000
418	A	434	ILE	0	0.029	0.011	59.361	0.000	0.000	0.000	0.000	0.000
419	A	435	THR	0	-0.064	-0.039	59.052	0.000	0.000	0.000	0.000	0.000
420	A	436	SER	0	-0.004	0.002	53.567	0.000	0.000	0.000	0.000	0.000
421	A	437	SER	0	0.002	-0.018	52.173	0.000	0.000	0.000	0.000	0.000
422	A	438	THR	0	-0.046	-0.030	49.466	0.000	0.000	0.000	0.000	0.000
423	A	439	ASN	0	0.028	0.025	47.191	-0.001	-0.001	0.000	0.000	0.000
424	A	440	THR	0	0.083	0.010	43.604	0.000	0.000	0.000	0.000	0.000
425	A	441	SER	0	0.021	0.032	45.975	-0.001	-0.001	0.000	0.000	0.000
426	A	442	ASN	0	0.013	-0.011	47.566	-0.001	-0.001	0.000	0.000	0.000
427	A	443	PRO	0	0.006	0.003	47.580	0.000	0.000	0.000	0.000	0.000
428	A	444	SER	0	0.102	0.048	48.386	0.000	0.000	0.000	0.000	0.000
429	A	445	VAL	0	-0.021	-0.008	50.530	0.000	0.000	0.000	0.000	0.000
430	A	446	MET	0	-0.037	-0.008	53.340	0.000	0.000	0.000	0.000	0.000
431	A	447	LEU	0	0.005	0.014	51.450	0.000	0.000	0.000	0.000	0.000
432	A	448	GLY	0	0.010	0.001	54.681	0.000	0.000	0.000	0.000	0.000
433	A	449	ALA	0	-0.009	-0.014	56.353	0.000	0.000	0.000	0.000	0.000
434	A	450	GLY	0	0.055	-0.032	58.240	0.000	0.000	0.000	0.000	0.000
435	A	451	LEU	0	-0.010	-0.022	55.236	0.000	0.000	0.000	0.000	0.000
436	A	452	LEU	0	0.003	0.009	59.607	0.000	0.000	0.000	0.000	0.000
437	A	453	ALA	0	0.025	0.009	62.235	0.000	0.000	0.000	0.000	0.000
438	A	454	LYS	1	0.934	0.966	60.629	0.009	0.009	0.000	0.000	0.000
439	A	455	LYS	1	0.905	0.959	60.880	0.009	0.009	0.000	0.000	0.000
440	A	456	ALA	0	-0.002	0.002	65.288	0.000	0.000	0.000	0.000	0.000
441	A	457	VAL	0	-0.012	-0.013	67.634	0.000	0.000	0.000	0.000	0.000
442	A	458	ASP	-1	-0.919	-0.961	66.256	-0.008	-0.008	0.000	0.000	0.000
443	A	459	ALA	0	-0.099	-0.040	69.282	0.000	0.000	0.000	0.000	0.000
444	A	460	GLY	0	-0.025	-0.012	71.325	0.000	0.000	0.000	0.000	0.000
445	A	461	LEU	0	-0.044	-0.015	70.120	0.000	0.000	0.000	0.000	0.000
446	A	462	ASN	0	-0.039	-0.034	72.436	0.000	0.000	0.000	0.000	0.000
447	A	463	VAL	0	0.044	0.021	70.254	0.000	0.000	0.000	0.000	0.000
448	A	464	LYS	1	0.946	0.984	73.576	0.003	0.003	0.000	0.000	0.000
449	A	465	PRO	0	0.039	0.010	75.760	0.000	0.000	0.000	0.000	0.000
450	A	466	TYR	0	-0.019	0.003	76.624	0.000	0.000	0.000	0.000	0.000
451	A	467	VAL	0	-0.019	0.005	71.985	0.000	0.000	0.000	0.000	0.000
452	A	468	LYS	1	0.891	0.974	71.102	0.000	0.000	0.000	0.000	0.000
453	A	469	THR	0	-0.002	-0.023	68.292	0.000	0.000	0.000	0.000	0.000
454	A	470	SER	0	-0.026	-0.014	65.613	0.000	0.000	0.000	0.000	0.000
455	A	471	LEU	0	0.066	0.021	59.442	0.000	0.000	0.000	0.000	0.000
456	A	472	SER	0	-0.003	0.013	59.858	0.000	0.000	0.000	0.000	0.000
457	A	473	PRO	0	0.010	-0.020	55.670	0.000	0.000	0.000	0.000	0.000
458	A	474	GLY	0	0.007	0.022	54.505	0.000	0.000	0.000	0.000	0.000
459	A	475	SER	0	0.027	0.004	51.555	-0.001	-0.001	0.000	0.000	0.000
460	A	476	GLY	0	0.014	0.004	48.253	0.000	0.000	0.000	0.000	0.000
461	A	477	VAL	0	0.045	0.004	44.632	-0.001	-0.001	0.000	0.000	0.000
462	A	478	VAL	0	0.012	0.009	47.681	-0.001	-0.001	0.000	0.000	0.000
463	A	479	THR	0	-0.002	0.004	51.074	0.000	0.000	0.000	0.000	0.000
464	A	480	TYR	0	-0.002	-0.007	47.243	0.000	0.000	0.000	0.000	0.000
465	A	481	TYR	0	-0.026	-0.056	46.273	0.000	0.000	0.000	0.000	0.000
466	A	482	LEU	0	-0.020	0.009	51.644	0.000	0.000	0.000	0.000	0.000
467	A	483	ARG	1	0.883	0.928	50.424	0.007	0.007	0.000	0.000	0.000
468	A	484	GLU	-1	-0.814	-0.907	49.435	-0.010	-0.010	0.000	0.000	0.000
469	A	485	SER	0	-0.067	-0.029	53.369	-0.001	-0.001	0.000	0.000	0.000
470	A	486	GLY	0	-0.004	0.009	55.276	0.000	0.000	0.000	0.000	0.000
471	A	487	VAL	0	-0.026	0.037	57.635	0.000	0.000	0.000	0.000	0.000
472	A	488	MET	0	-0.013	-0.024	58.861	0.000	0.000	0.000	0.000	0.000
473	A	489	PRO	0	0.020	0.018	61.475	0.000	0.000	0.000	0.000	0.000
474	A	490	TYR	0	0.045	0.030	63.028	0.000	0.000	0.000	0.000	0.000
475	A	491	LEU	0	-0.028	-0.014	59.935	0.000	0.000	0.000	0.000	0.000
476	A	492	SER	0	-0.031	-0.012	64.492	0.000	0.000	0.000	0.000	0.000
477	A	493	GLN	0	-0.007	-0.005	66.813	0.000	0.000	0.000	0.000	0.000
478	A	494	LEU	0	-0.050	-0.017	66.424	0.000	0.000	0.000	0.000	0.000
479	A	495	GLY	0	0.033	0.034	69.309	0.000	0.000	0.000	0.000	0.000
480	A	496	PHE	0	-0.094	-0.031	64.194	0.000	0.000	0.000	0.000	0.000
481	A	497	ASP	-1	-0.800	-0.892	64.777	-0.003	-0.003	0.000	0.000	0.000
482	A	498	VAL	0	-0.061	-0.049	59.792	0.000	0.000	0.000	0.000	0.000
483	A	499	VAL	0	-0.006	0.015	62.475	0.000	0.000	0.000	0.000	0.000
484	A	500	NME	0	-0.040	-0.026	60.826	0.000	0.000	0.000	0.000	0.000
485	A	511	ACE	0	0.028	-0.062	71.159	0.000	0.000	0.000	0.000	0.000
486	A	512	PRO	0	-0.028	-0.030	71.701	0.000	0.000	0.000	0.000	0.000
487	A	513	LEU	0	0.044	0.024	75.400	0.000	0.000	0.000	0.000	0.000
488	A	514	PRO	0	-0.012	-0.002	77.037	0.000	0.000	0.000	0.000	0.000
489	A	515	GLU	-1	-0.848	-0.933	80.166	0.001	0.001	0.000	0.000	0.000
490	A	516	PRO	0	0.050	0.032	83.018	0.000	0.000	0.000	0.000	0.000
491	A	517	VAL	0	-0.011	-0.004	78.843	0.000	0.000	0.000	0.000	0.000
492	A	518	VAL	0	-0.010	-0.005	80.022	0.000	0.000	0.000	0.000	0.000
493	A	519	GLU	-1	-0.876	-0.940	82.193	0.000	0.000	0.000	0.000	0.000
494	A	520	ALA	0	-0.019	-0.008	84.025	0.000	0.000	0.000	0.000	0.000
495	A	521	ILE	0	-0.054	-0.024	78.889	0.000	0.000	0.000	0.000	0.000
496	A	522	THR	0	-0.026	-0.018	83.118	0.000	0.000	0.000	0.000	0.000
497	A	523	GLN	0	0.015	0.011	85.309	0.000	0.000	0.000	0.000	0.000
498	A	524	GLY	0	-0.017	-0.004	86.678	0.000	0.000	0.000	0.000	0.000
499	A	525	ASP	-1	-0.960	-0.969	85.146	0.001	0.001	0.000	0.000	0.000
500	A	526	LEU	0	-0.046	-0.029	81.774	0.000	0.000	0.000	0.000	0.000
501	A	527	VAL	0	-0.100	-0.033	76.775	0.000	0.000	0.000	0.000	0.000
502	A	528	ALA	0	0.019	0.001	77.085	0.000	0.000	0.000	0.000	0.000
503	A	529	VAL	0	-0.024	-0.027	71.000	0.000	0.000	0.000	0.000	0.000
504	A	530	GLY	0	0.021	0.022	70.443	0.000	0.000	0.000	0.000	0.000
505	A	531	VAL	0	-0.025	-0.017	65.573	0.000	0.000	0.000	0.000	0.000
506	A	532	LEU	0	-0.019	-0.017	63.587	0.000	0.000	0.000	0.000	0.000
507	A	533	SER	0	0.011	0.010	59.370	0.000	0.000	0.000	0.000	0.000
508	A	534	GLY	0	0.030	0.035	56.645	0.000	0.000	0.000	0.000	0.000
509	A	535	ASN	0	0.007	-0.017	52.895	0.000	0.000	0.000	0.000	0.000
510	A	536	ARG	1	0.926	0.957	52.750	-0.004	-0.004	0.000	0.000	0.000
511	A	537	ASN	0	0.001	0.024	57.100	0.000	0.000	0.000	0.000	0.000
512	A	538	PHE	0	0.069	0.019	60.098	0.000	0.000	0.000	0.000	0.000
513	A	539	GLU	-1	-0.936	-0.978	62.857	0.005	0.005	0.000	0.000	0.000
514	A	540	GLY	0	-0.009	0.005	64.578	0.000	0.000	0.000	0.000	0.000
515	A	541	ARG	1	0.838	0.912	60.392	-0.002	-0.002	0.000	0.000	0.000
516	A	542	VAL	0	-0.002	0.014	67.568	0.000	0.000	0.000	0.000	0.000
517	A	543	HIS	0	0.015	0.046	69.941	0.000	0.000	0.000	0.000	0.000
518	A	544	PRO	0	0.020	0.011	73.172	0.000	0.000	0.000	0.000	0.000
519	A	545	ASN	0	0.017	0.002	76.219	0.000	0.000	0.000	0.000	0.000
520	A	546	THR	0	-0.010	0.008	72.605	0.000	0.000	0.000	0.000	0.000
521	A	547	ARG	1	0.979	0.987	73.865	-0.001	-0.001	0.000	0.000	0.000
522	A	548	ALA	0	-0.036	-0.003	72.584	0.000	0.000	0.000	0.000	0.000
523	A	549	ASN	0	-0.040	-0.025	68.136	0.000	0.000	0.000	0.000	0.000
524	A	550	TYR	0	0.070	0.011	65.937	0.000	0.000	0.000	0.000	0.000
525	A	551	LEU	0	-0.076	-0.015	59.975	0.000	0.000	0.000	0.000	0.000
526	A	552	ALA	0	0.063	0.014	60.970	0.000	0.000	0.000	0.000	0.000
527	A	553	SER	0	0.044	0.027	57.608	0.000	0.000	0.000	0.000	0.000
528	A	554	PRO	0	0.051	0.018	56.263	0.000	0.000	0.000	0.000	0.000
529	A	555	PRO	0	0.024	0.006	57.944	0.000	0.000	0.000	0.000	0.000
530	A	556	LEU	0	0.027	0.014	60.870	0.000	0.000	0.000	0.000	0.000
531	A	557	VAL	0	-0.023	-0.006	62.237	0.000	0.000	0.000	0.000	0.000
532	A	558	ILE	0	0.011	0.008	62.382	0.000	0.000	0.000	0.000	0.000
533	A	559	ALA	0	0.010	0.009	65.121	0.000	0.000	0.000	0.000	0.000
534	A	560	TYR	0	0.027	-0.010	66.034	0.000	0.000	0.000	0.000	0.000
535	A	561	ALA	0	-0.010	0.002	68.560	0.000	0.000	0.000	0.000	0.000
536	A	562	ILE	0	-0.083	-0.033	68.801	0.000	0.000	0.000	0.000	0.000
537	A	563	ALA	0	-0.005	-0.008	71.253	0.000	0.000	0.000	0.000	0.000
538	A	564	GLY	0	-0.003	0.014	72.884	0.000	0.000	0.000	0.000	0.000
539	A	565	THR	0	0.009	-0.011	73.740	0.000	0.000	0.000	0.000	0.000
540	A	566	ILE	0	0.012	0.003	70.283	0.000	0.000	0.000	0.000	0.000
541	A	567	ARG	1	0.757	0.903	72.467	0.001	0.001	0.000	0.000	0.000
542	A	568	ILE	0	0.003	-0.001	71.521	0.000	0.000	0.000	0.000	0.000
543	A	569	ASP	-1	-0.865	-0.942	71.723	-0.003	-0.003	0.000	0.000	0.000
544	A	570	PHE	0	0.007	-0.020	67.422	0.000	0.000	0.000	0.000	0.000
545	A	571	GLU	-1	-0.980	-0.976	68.208	-0.004	-0.004	0.000	0.000	0.000
546	A	572	LYS	1	0.853	0.920	70.416	0.004	0.004	0.000	0.000	0.000
547	A	573	GLU	-1	-0.809	-0.911	73.484	-0.003	-0.003	0.000	0.000	0.000
548	A	574	PRO	0	-0.066	-0.022	73.438	0.000	0.000	0.000	0.000	0.000
549	A	575	LEU	0	-0.014	-0.014	68.448	0.000	0.000	0.000	0.000	0.000
550	A	576	GLY	0	0.037	0.015	73.148	0.000	0.000	0.000	0.000	0.000
551	A	577	THR	0	-0.051	-0.040	75.817	0.000	0.000	0.000	0.000	0.000
552	A	578	ASN	0	0.022	0.013	75.514	0.000	0.000	0.000	0.000	0.000
553	A	579	ALA	0	0.019	0.018	77.256	0.000	0.000	0.000	0.000	0.000
554	A	580	LYS	1	0.909	0.962	76.753	0.006	0.006	0.000	0.000	0.000
555	A	581	GLY	0	-0.003	-0.009	79.616	0.000	0.000	0.000	0.000	0.000
556	A	582	GLN	0	0.028	0.011	76.232	0.000	0.000	0.000	0.000	0.000
557	A	583	GLN	0	0.021	0.013	76.554	0.000	0.000	0.000	0.000	0.000
558	A	584	VAL	0	0.022	0.036	70.548	0.000	0.000	0.000	0.000	0.000
559	A	585	PHE	0	0.012	0.001	70.242	0.000	0.000	0.000	0.000	0.000
560	A	586	LEU	0	0.051	0.026	64.861	0.000	0.000	0.000	0.000	0.000
561	A	587	ARG	1	0.884	0.938	64.845	0.006	0.006	0.000	0.000	0.000
562	A	588	ASP	-1	-0.863	-0.923	64.909	-0.007	-0.007	0.000	0.000	0.000
563	A	589	ILE	0	-0.036	-0.014	65.123	0.000	0.000	0.000	0.000	0.000
564	A	590	TRP	0	-0.032	-0.010	58.333	0.000	0.000	0.000	0.000	0.000
565	A	591	PRO	0	-0.029	0.001	57.296	0.000	0.000	0.000	0.000	0.000
566	A	592	THR	0	0.007	0.001	55.978	0.000	0.000	0.000	0.000	0.000
567	A	593	ARG	1	0.878	0.912	47.720	0.010	0.010	0.000	0.000	0.000
568	A	594	GLU	-1	-0.863	-0.936	51.099	-0.012	-0.012	0.000	0.000	0.000
569	A	595	GLU	-1	-0.845	-0.923	51.978	-0.011	-0.011	0.000	0.000	0.000
570	A	596	ILE	0	0.014	0.004	51.171	0.000	0.000	0.000	0.000	0.000
571	A	597	GLN	0	-0.024	-0.021	47.191	-0.001	-0.001	0.000	0.000	0.000
572	A	598	ALA	0	-0.067	-0.035	48.643	-0.001	-0.001	0.000	0.000	0.000
573	A	599	VAL	0	0.011	0.008	50.507	-0.001	-0.001	0.000	0.000	0.000
574	A	600	GLU	-1	-0.852	-0.911	46.350	-0.012	-0.012	0.000	0.000	0.000
575	A	601	ARG	1	0.936	0.976	45.328	0.018	0.018	0.000	0.000	0.000
576	A	602	GLN	0	-0.044	-0.020	46.398	-0.001	-0.001	0.000	0.000	0.000
577	A	603	TYR	0	-0.029	-0.006	48.964	0.000	0.000	0.000	0.000	0.000
578	A	604	VAL	0	-0.012	-0.003	47.623	0.000	0.000	0.000	0.000	0.000
579	A	605	ILE	0	-0.021	-0.002	42.107	0.000	0.000	0.000	0.000	0.000
580	A	606	PRO	0	0.038	0.015	44.006	0.000	0.000	0.000	0.000	0.000
581	A	607	GLY	0	0.013	0.019	44.839	0.000	0.000	0.000	0.000	0.000
582	A	608	MET	0	-0.024	-0.014	42.959	0.001	0.001	0.000	0.000	0.000
583	A	609	PHE	0	-0.022	-0.026	37.732	0.001	0.001	0.000	0.000	0.000
584	A	610	THR	0	0.011	0.031	41.473	-0.001	-0.001	0.000	0.000	0.000
585	A	611	GLU	-1	-0.894	-0.970	43.514	-0.008	-0.008	0.000	0.000	0.000
586	A	612	VAL	0	-0.040	-0.009	38.975	0.001	0.001	0.000	0.000	0.000
587	A	613	TYR	0	-0.048	-0.032	36.597	0.000	0.000	0.000	0.000	0.000
588	A	614	GLN	0	0.033	0.019	39.958	-0.001	-0.001	0.000	0.000	0.000
589	A	615	LYS	1	0.881	0.949	42.853	0.005	0.005	0.000	0.000	0.000
590	A	616	ILE	0	-0.013	-0.009	36.446	0.002	0.002	0.000	0.000	0.000
591	A	617	GLU	-1	-0.940	-0.979	38.328	-0.017	-0.017	0.000	0.000	0.000
592	A	618	THR	0	-0.084	-0.038	39.833	0.001	0.001	0.000	0.000	0.000
593	A	619	VAL	0	-0.024	0.003	39.797	0.001	0.001	0.000	0.000	0.000
594	A	620	ASN	0	-0.005	-0.019	35.478	0.004	0.004	0.000	0.000	0.000
595	A	621	ALA	0	0.056	0.037	38.515	0.000	0.000	0.000	0.000	0.000
596	A	622	SER	0	-0.071	-0.011	40.879	0.001	0.001	0.000	0.000	0.000
597	A	623	TRP	0	-0.073	-0.061	34.947	0.002	0.002	0.000	0.000	0.000
598	A	624	NME	0	0.058	0.035	38.836	-0.001	-0.001	0.000	0.000	0.000
599	A	631	ACE	0	0.024	0.003	32.556	0.000	0.000	0.000	0.000	0.000
600	A	632	LYS	1	0.900	0.946	26.167	-0.003	-0.003	0.000	0.000	0.000
601	A	633	LEU	0	0.054	0.039	26.588	0.004	0.004	0.000	0.000	0.000
602	A	634	TYR	0	0.017	0.005	29.451	-0.005	-0.005	0.000	0.000	0.000
603	A	635	LEU	0	0.001	0.010	31.815	0.002	0.002	0.000	0.000	0.000
604	A	636	TRP	0	-0.048	-0.052	29.349	-0.004	-0.004	0.000	0.000	0.000
605	A	637	ASN	0	0.037	0.027	35.806	-0.001	-0.001	0.000	0.000	0.000
606	A	638	PRO	0	0.034	0.001	39.520	0.001	0.001	0.000	0.000	0.000
607	A	639	LYS	1	0.942	0.959	40.995	-0.020	-0.020	0.000	0.000	0.000
608	A	640	SER	0	-0.047	-0.041	39.743	0.000	0.000	0.000	0.000	0.000
609	A	641	THR	0	0.027	0.004	41.217	0.002	0.002	0.000	0.000	0.000
610	A	642	TYR	0	-0.042	-0.028	38.850	0.001	0.001	0.000	0.000	0.000
611	A	643	ILE	0	-0.040	-0.008	33.812	0.002	0.002	0.000	0.000	0.000
612	A	644	LYS	1	0.830	0.920	34.601	-0.052	-0.052	0.000	0.000	0.000
613	A	645	SER	0	-0.007	0.007	30.894	0.004	0.004	0.000	0.000	0.000
614	A	646	PRO	0	0.014	-0.002	28.657	-0.001	-0.001	0.000	0.000	0.000
615	A	647	PRO	0	0.049	0.018	30.028	0.002	0.002	0.000	0.000	0.000
616	A	648	PHE	0	-0.054	-0.023	25.612	0.003	0.003	0.000	0.000	0.000
617	A	649	PHE	0	0.025	0.002	22.508	0.009	0.009	0.000	0.000	0.000
618	A	650	GLU	-1	-0.928	-0.953	26.156	0.070	0.070	0.000	0.000	0.000
619	A	651	ASN	0	-0.083	-0.049	28.253	0.002	0.002	0.000	0.000	0.000
620	A	652	LEU	0	-0.005	0.024	20.532	0.006	0.006	0.000	0.000	0.000
621	A	653	THR	0	0.000	-0.011	22.032	-0.008	-0.008	0.000	0.000	0.000
622	A	654	LEU	0	0.027	0.000	17.401	0.017	0.017	0.000	0.000	0.000
623	A	655	ASP	-1	-0.921	-0.953	17.906	0.197	0.197	0.000	0.000	0.000
624	A	656	LEU	0	-0.044	-0.024	15.115	-0.006	-0.006	0.000	0.000	0.000
625	A	657	GLN	0	-0.030	-0.012	19.279	-0.011	-0.011	0.000	0.000	0.000
626	A	658	PRO	0	0.040	0.024	22.158	0.011	0.011	0.000	0.000	0.000
627	A	659	PRO	0	-0.009	-0.001	22.002	-0.013	-0.013	0.000	0.000	0.000
628	A	660	LYS	1	0.955	0.979	24.606	-0.129	-0.129	0.000	0.000	0.000
629	A	661	SER	0	-0.007	-0.001	28.286	0.001	0.001	0.000	0.000	0.000
630	A	662	ILE	0	-0.015	0.005	30.401	-0.003	-0.003	0.000	0.000	0.000
631	A	663	VAL	0	-0.010	-0.014	33.175	-0.002	-0.002	0.000	0.000	0.000
632	A	664	ASP	-1	-0.871	-0.948	36.627	0.055	0.055	0.000	0.000	0.000
633	A	665	ALA	0	-0.009	-0.004	36.702	-0.001	-0.001	0.000	0.000	0.000
634	A	666	TYR	0	0.038	0.009	38.814	-0.004	-0.004	0.000	0.000	0.000
635	A	667	VAL	0	-0.021	-0.012	39.603	0.003	0.003	0.000	0.000	0.000
636	A	668	LEU	0	0.033	0.025	38.594	-0.003	-0.003	0.000	0.000	0.000
637	A	669	LEU	0	-0.027	-0.001	39.331	-0.003	-0.003	0.000	0.000	0.000
638	A	670	ASN	0	0.021	0.024	40.968	0.003	0.003	0.000	0.000	0.000
639	A	671	LEU	0	0.004	-0.014	39.073	-0.003	-0.003	0.000	0.000	0.000
640	A	672	GLY	0	0.047	0.013	42.242	0.000	0.000	0.000	0.000	0.000
641	A	673	ASP	-1	-0.807	-0.883	40.996	0.045	0.045	0.000	0.000	0.000
642	A	674	SER	0	-0.048	-0.013	39.486	-0.002	-0.002	0.000	0.000	0.000
643	A	675	VAL	0	-0.021	0.010	38.137	-0.002	-0.002	0.000	0.000	0.000
644	A	676	THR	0	0.031	0.004	37.350	0.002	0.002	0.000	0.000	0.000
645	A	677	THR	0	0.035	-0.015	32.894	-0.001	-0.001	0.000	0.000	0.000
646	A	678	ASP	-1	-0.841	-0.924	35.848	0.036	0.036	0.000	0.000	0.000
647	A	679	HIS	0	-0.022	-0.012	38.962	0.000	0.000	0.000	0.000	0.000
648	A	680	ILE	0	-0.001	0.008	34.114	0.000	0.000	0.000	0.000	0.000
649	A	681	SER	0	-0.023	-0.022	35.203	0.002	0.002	0.000	0.000	0.000
650	A	682	PRO	0	-0.021	0.016	37.244	-0.001	-0.001	0.000	0.000	0.000
651	A	683	ALA	0	-0.002	0.009	39.448	0.000	0.000	0.000	0.000	0.000
652	A	684	GLY	0	-0.007	-0.007	40.885	-0.001	-0.001	0.000	0.000	0.000
653	A	685	ASN	0	-0.048	-0.057	43.804	0.001	0.001	0.000	0.000	0.000
654	A	686	ILE	0	0.037	0.033	43.625	0.001	0.001	0.000	0.000	0.000
655	A	687	ALA	0	0.025	0.027	46.796	-0.002	-0.002	0.000	0.000	0.000
656	A	688	ARG	1	0.987	0.984	49.510	-0.019	-0.019	0.000	0.000	0.000
657	A	689	ASN	0	0.007	-0.004	50.652	-0.001	-0.001	0.000	0.000	0.000
658	A	690	SER	0	0.025	0.006	46.455	0.001	0.001	0.000	0.000	0.000
659	A	691	PRO	0	0.091	0.041	44.240	-0.001	-0.001	0.000	0.000	0.000
660	A	692	ALA	0	0.007	0.011	43.317	0.000	0.000	0.000	0.000	0.000
661	A	693	ALA	0	-0.003	0.009	44.844	-0.001	-0.001	0.000	0.000	0.000
662	A	694	ARG	1	0.838	0.891	48.393	-0.032	-0.032	0.000	0.000	0.000
663	A	695	TYR	0	-0.014	-0.005	41.314	-0.001	-0.001	0.000	0.000	0.000
664	A	696	LEU	0	-0.023	-0.026	44.344	-0.001	-0.001	0.000	0.000	0.000
665	A	697	THR	0	0.009	0.022	47.369	-0.002	-0.002	0.000	0.000	0.000
666	A	698	ASN	0	-0.037	-0.025	48.664	-0.002	-0.002	0.000	0.000	0.000
667	A	699	ARG	1	0.859	0.935	42.867	-0.030	-0.030	0.000	0.000	0.000
668	A	700	GLY	0	-0.005	0.008	49.042	-0.001	-0.001	0.000	0.000	0.000
669	A	701	LEU	0	-0.026	-0.003	46.415	-0.001	-0.001	0.000	0.000	0.000
670	A	702	THR	0	-0.022	-0.029	51.026	0.000	0.000	0.000	0.000	0.000
671	A	703	PRO	0	0.034	-0.018	51.811	0.000	0.000	0.000	0.000	0.000
672	A	704	ARG	1	0.922	0.963	51.398	-0.014	-0.014	0.000	0.000	0.000
673	A	705	GLU	-1	-0.862	-0.901	49.827	0.018	0.018	0.000	0.000	0.000
674	A	706	PHE	0	0.013	0.020	47.177	0.001	0.001	0.000	0.000	0.000
675	A	707	ASN	0	0.026	0.026	44.310	0.001	0.001	0.000	0.000	0.000
676	A	708	SER	0	0.012	-0.005	42.619	0.001	0.001	0.000	0.000	0.000
677	A	709	TYR	0	0.123	0.060	39.553	0.000	0.000	0.000	0.000	0.000
678	A	710	GLY	0	0.022	0.017	37.819	0.002	0.002	0.000	0.000	0.000
679	A	711	SER	0	-0.100	-0.067	37.512	0.001	0.001	0.000	0.000	0.000
680	A	712	ARG	1	0.876	0.925	38.814	-0.028	-0.028	0.000	0.000	0.000
681	A	713	ARG	1	0.894	0.935	33.226	-0.036	-0.036	0.000	0.000	0.000
682	A	714	GLY	0	0.021	0.020	33.090	0.004	0.004	0.000	0.000	0.000
683	A	715	ASN	0	-0.016	-0.020	34.176	0.003	0.003	0.000	0.000	0.000
684	A	716	ASP	-1	-0.759	-0.899	32.744	0.054	0.054	0.000	0.000	0.000
685	A	717	ALA	0	0.021	0.027	34.731	0.000	0.000	0.000	0.000	0.000
686	A	718	ILE	0	-0.044	-0.029	38.205	-0.001	-0.001	0.000	0.000	0.000
687	A	719	MET	0	-0.020	0.003	34.826	-0.002	-0.002	0.000	0.000	0.000
688	A	720	ALA	0	0.032	0.024	35.782	0.001	0.001	0.000	0.000	0.000
689	A	721	ARG	1	0.863	0.936	37.041	-0.042	-0.042	0.000	0.000	0.000
690	A	722	GLY	0	-0.023	-0.011	39.561	-0.002	-0.002	0.000	0.000	0.000
691	A	723	THR	0	-0.024	-0.015	35.899	0.001	0.001	0.000	0.000	0.000
692	A	724	PHE	0	0.007	-0.003	36.683	-0.001	-0.001	0.000	0.000	0.000
693	A	725	ALA	0	-0.011	0.010	40.650	-0.002	-0.002	0.000	0.000	0.000
694	A	726	ASN	0	-0.032	-0.008	42.474	-0.004	-0.004	0.000	0.000	0.000
695	A	727	ILE	0	0.042	-0.012	44.412	0.000	0.000	0.000	0.000	0.000
696	A	728	ARG	1	0.916	0.952	46.381	-0.027	-0.027	0.000	0.000	0.000
697	A	729	LEU	0	-0.027	0.009	42.279	0.000	0.000	0.000	0.000	0.000
698	A	730	LEU	0	0.008	0.010	45.147	-0.002	-0.002	0.000	0.000	0.000
699	A	731	ASN	0	0.001	0.000	45.346	0.002	0.002	0.000	0.000	0.000
700	A	732	ARG	1	0.978	0.975	44.352	-0.042	-0.042	0.000	0.000	0.000
701	A	733	PHE	0	-0.101	-0.029	44.554	-0.002	-0.002	0.000	0.000	0.000
702	A	734	LEU	0	-0.065	-0.042	49.001	-0.002	-0.002	0.000	0.000	0.000
703	A	735	ASN	0	-0.031	0.004	50.526	-0.001	-0.001	0.000	0.000	0.000
704	A	736	LYS	1	0.969	0.960	50.899	-0.029	-0.029	0.000	0.000	0.000
705	A	737	GLN	0	-0.037	-0.016	49.436	0.001	0.001	0.000	0.000	0.000
706	A	738	ALA	0	0.034	0.006	48.742	-0.001	-0.001	0.000	0.000	0.000
707	A	739	PRO	0	-0.053	0.029	45.964	0.002	0.002	0.000	0.000	0.000
708	A	740	GLN	0	-0.040	-0.050	46.726	0.000	0.000	0.000	0.000	0.000
709	A	741	THR	0	0.026	-0.025	44.011	0.000	0.000	0.000	0.000	0.000
710	A	742	ILE	0	-0.007	0.005	46.927	-0.002	-0.002	0.000	0.000	0.000
711	A	743	HIS	0	-0.012	0.011	45.585	0.000	0.000	0.000	0.000	0.000
712	A	744	LEU	0	-0.021	-0.027	45.234	-0.002	-0.002	0.000	0.000	0.000
713	A	745	PRO	0	-0.035	0.004	46.669	-0.001	-0.001	0.000	0.000	0.000
714	A	746	SER	0	0.026	0.014	49.594	-0.002	-0.002	0.000	0.000	0.000
715	A	747	GLY	0	-0.025	-0.014	51.190	-0.001	-0.001	0.000	0.000	0.000
716	A	748	GLU	-1	-0.866	-0.927	51.838	0.030	0.030	0.000	0.000	0.000
717	A	749	THR	0	-0.050	-0.043	50.612	0.001	0.001	0.000	0.000	0.000
718	A	750	LEU	0	-0.001	0.027	47.667	-0.001	-0.001	0.000	0.000	0.000
719	A	751	ASP	-1	-0.805	-0.889	46.474	0.033	0.033	0.000	0.000	0.000
720	A	752	VAL	0	0.018	-0.002	41.052	0.001	0.001	0.000	0.000	0.000
721	A	753	PHE	0	0.005	0.006	39.217	0.001	0.001	0.000	0.000	0.000
722	A	754	ASP	-1	-0.780	-0.900	42.163	0.037	0.037	0.000	0.000	0.000
723	A	755	ALA	0	-0.030	-0.016	44.297	0.000	0.000	0.000	0.000	0.000
724	A	756	ALA	0	-0.008	-0.012	39.198	0.001	0.001	0.000	0.000	0.000
725	A	757	GLU	-1	-0.927	-0.953	40.592	0.050	0.050	0.000	0.000	0.000
726	A	758	ARG	1	0.812	0.895	42.045	-0.034	-0.034	0.000	0.000	0.000
727	A	759	TYR	0	0.009	-0.001	40.810	-0.001	-0.001	0.000	0.000	0.000
728	A	760	GLN	0	-0.032	-0.009	35.728	0.006	0.006	0.000	0.000	0.000
729	A	761	GLN	0	-0.055	-0.026	39.749	0.000	0.000	0.000	0.000	0.000
730	A	762	GLU	-1	-0.851	-0.942	42.526	0.043	0.043	0.000	0.000	0.000
731	A	763	GLY	0	-0.010	0.017	39.367	0.000	0.000	0.000	0.000	0.000
732	A	764	HIS	0	-0.054	-0.031	39.313	0.002	0.002	0.000	0.000	0.000
733	A	765	PRO	0	-0.023	-0.005	34.935	0.002	0.002	0.000	0.000	0.000
734	A	766	LEU	0	0.021	0.010	35.573	-0.004	-0.004	0.000	0.000	0.000
735	A	767	ILE	0	-0.020	-0.007	34.256	0.006	0.006	0.000	0.000	0.000
736	A	768	VAL	0	-0.019	-0.003	35.535	-0.005	-0.005	0.000	0.000	0.000
737	A	769	LEU	0	0.002	0.015	36.443	0.003	0.003	0.000	0.000	0.000
738	A	770	ALA	0	-0.039	-0.035	36.848	-0.002	-0.002	0.000	0.000	0.000
739	A	771	GLY	0	0.076	0.042	38.712	0.001	0.001	0.000	0.000	0.000
740	A	772	LYS	1	0.949	0.943	37.774	-0.038	-0.038	0.000	0.000	0.000
741	A	773	GLU	-1	-0.933	-0.994	35.423	0.041	0.041	0.000	0.000	0.000
742	A	774	TYR	0	0.029	0.009	32.699	-0.003	-0.003	0.000	0.000	0.000
743	A	775	GLY	0	-0.005	-0.012	33.008	0.004	0.004	0.000	0.000	0.000
744	A	776	SER	0	0.088	0.048	32.998	0.001	0.001	0.000	0.000	0.000
745	A	777	GLY	0	0.014	0.001	35.183	-0.001	-0.001	0.000	0.000	0.000
746	A	778	SER	0	-0.019	-0.010	34.197	0.002	0.002	0.000	0.000	0.000
747	A	779	SER	0	0.084	0.044	31.128	0.004	0.004	0.000	0.000	0.000
748	A	780	ARG	1	0.817	0.908	31.924	-0.043	-0.043	0.000	0.000	0.000
749	A	781	ASP	-1	-0.806	-0.921	29.947	0.054	0.054	0.000	0.000	0.000
750	A	782	TRP	0	-0.001	-0.021	29.596	0.006	0.006	0.000	0.000	0.000
751	A	783	ALA	0	0.030	0.019	31.081	0.000	0.000	0.000	0.000	0.000
752	A	784	ALA	0	0.058	0.030	27.263	0.001	0.001	0.000	0.000	0.000
753	A	785	LYS	1	0.879	0.909	26.243	-0.078	-0.078	0.000	0.000	0.000
754	A	786	GLY	0	0.017	0.022	29.576	-0.001	-0.001	0.000	0.000	0.000
755	A	787	PRO	0	0.015	-0.014	31.649	-0.001	-0.001	0.000	0.000	0.000
756	A	788	PHE	0	0.011	0.017	27.292	0.000	0.000	0.000	0.000	0.000
757	A	789	LEU	0	-0.039	-0.020	30.750	0.000	0.000	0.000	0.000	0.000
758	A	790	LEU	0	-0.065	-0.015	33.284	-0.004	-0.004	0.000	0.000	0.000
759	A	791	GLY	0	0.076	0.036	33.885	-0.002	-0.002	0.000	0.000	0.000
760	A	792	ILE	0	-0.082	-0.026	32.496	0.001	0.001	0.000	0.000	0.000
761	A	793	LYS	1	0.950	0.970	28.671	-0.098	-0.098	0.000	0.000	0.000
762	A	794	ALA	0	-0.004	-0.009	29.588	0.008	0.008	0.000	0.000	0.000
763	A	795	VAL	0	-0.003	0.007	31.288	-0.007	-0.007	0.000	0.000	0.000
764	A	796	LEU	0	-0.013	0.009	32.325	0.005	0.005	0.000	0.000	0.000
765	A	797	ALA	0	0.006	0.004	34.095	-0.005	-0.005	0.000	0.000	0.000
766	A	798	GLU	-1	-0.890	-0.962	35.110	0.049	0.049	0.000	0.000	0.000
767	A	799	SER	0	-0.088	-0.014	34.022	0.000	0.000	0.000	0.000	0.000
768	A	800	TYR	0	-0.024	-0.016	30.084	0.000	0.000	0.000	0.000	0.000
769	A	801	GLU	-1	-0.870	-0.928	30.737	0.062	0.062	0.000	0.000	0.000
770	A	802	ARG	1	0.911	0.934	23.966	-0.069	-0.069	0.000	0.000	0.000
771	A	803	ILE	0	-0.031	0.005	25.835	0.009	0.009	0.000	0.000	0.000
772	A	804	HIS	0	0.035	0.028	25.962	0.009	0.009	0.000	0.000	0.000
773	A	805	ARG	1	0.875	0.938	22.110	-0.125	-0.125	0.000	0.000	0.000
774	A	806	SER	0	-0.010	-0.002	21.640	0.015	0.015	0.000	0.000	0.000
775	A	807	ASN	0	-0.035	-0.043	22.858	0.004	0.004	0.000	0.000	0.000
776	A	808	LEU	0	-0.031	-0.015	24.754	0.003	0.003	0.000	0.000	0.000
777	A	809	VAL	0	0.016	0.025	19.899	0.006	0.006	0.000	0.000	0.000
778	A	810	GLY	0	-0.016	0.000	20.386	0.014	0.014	0.000	0.000	0.000
779	A	811	MET	0	-0.053	-0.028	21.459	0.009	0.009	0.000	0.000	0.000
780	A	812	GLY	0	0.012	0.015	22.889	-0.005	-0.005	0.000	0.000	0.000
781	A	813	VAL	0	-0.067	-0.022	23.800	-0.002	-0.002	0.000	0.000	0.000
782	A	814	ILE	0	0.005	-0.002	25.679	0.007	0.007	0.000	0.000	0.000
783	A	815	PRO	0	-0.042	0.001	25.464	-0.011	-0.011	0.000	0.000	0.000
784	A	816	LEU	0	0.014	-0.006	28.139	0.005	0.005	0.000	0.000	0.000
785	A	817	GLU	-1	-0.904	-0.966	30.807	0.074	0.074	0.000	0.000	0.000
786	A	818	TYR	0	0.039	0.033	32.645	0.002	0.002	0.000	0.000	0.000
787	A	819	LEU	0	0.029	0.022	34.038	0.002	0.002	0.000	0.000	0.000
788	A	820	PRO	0	0.000	-0.015	34.824	-0.003	-0.003	0.000	0.000	0.000
789	A	821	GLY	0	-0.009	0.000	37.678	-0.002	-0.002	0.000	0.000	0.000
790	A	822	GLU	-1	-0.942	-0.963	39.706	0.052	0.052	0.000	0.000	0.000
791	A	823	ASN	0	0.008	-0.026	40.083	0.001	0.001	0.000	0.000	0.000
792	A	824	ALA	0	-0.008	0.001	41.575	-0.001	-0.001	0.000	0.000	0.000
793	A	825	ASP	-1	-0.842	-0.931	43.481	0.037	0.037	0.000	0.000	0.000
794	A	826	SER	0	-0.037	-0.002	44.336	-0.001	-0.001	0.000	0.000	0.000
795	A	827	LEU	0	-0.064	-0.030	40.583	-0.001	-0.001	0.000	0.000	0.000
796	A	828	GLY	0	-0.030	-0.013	45.169	0.000	0.000	0.000	0.000	0.000
797	A	829	LEU	0	-0.075	-0.024	41.029	-0.001	-0.001	0.000	0.000	0.000
798	A	830	THR	0	-0.029	-0.034	45.488	-0.001	-0.001	0.000	0.000	0.000
799	A	831	GLY	0	-0.067	-0.053	43.931	-0.001	-0.001	0.000	0.000	0.000
800	A	832	ARG	1	0.926	0.945	44.969	-0.035	-0.035	0.000	0.000	0.000
801	A	833	GLU	-1	-0.729	-0.816	44.207	0.045	0.045	0.000	0.000	0.000
802	A	834	ARG	1	0.846	0.928	42.437	-0.047	-0.047	0.000	0.000	0.000
803	A	835	TYR	0	-0.029	-0.033	37.991	0.001	0.001	0.000	0.000	0.000
804	A	836	THR	0	0.033	0.039	36.335	0.003	0.003	0.000	0.000	0.000
805	A	837	ILE	0	-0.026	-0.016	31.430	0.000	0.000	0.000	0.000	0.000
806	A	838	ILE	0	0.012	-0.006	31.150	0.003	0.003	0.000	0.000	0.000
807	A	839	ILE	0	-0.009	0.003	25.340	0.001	0.001	0.000	0.000	0.000
808	A	840	PRO	0	-0.009	-0.002	25.366	0.000	0.000	0.000	0.000	0.000
809	A	841	GLU	-1	-0.883	-0.962	22.358	0.166	0.166	0.000	0.000	0.000
810	A	842	ASN	0	-0.058	-0.023	20.741	0.037	0.037	0.000	0.000	0.000
811	A	843	LEU	0	0.006	-0.003	20.990	-0.011	-0.011	0.000	0.000	0.000
812	A	844	THR	0	0.024	0.014	19.848	0.020	0.020	0.000	0.000	0.000
813	A	845	PRO	0	0.008	-0.012	18.655	-0.012	-0.012	0.000	0.000	0.000
814	A	846	ARG	1	0.880	0.945	21.382	-0.126	-0.126	0.000	0.000	0.000
815	A	847	MET	0	0.003	0.032	23.641	-0.012	-0.012	0.000	0.000	0.000
816	A	848	HIS	0	-0.013	-0.006	26.145	-0.007	-0.007	0.000	0.000	0.000
817	A	849	VAL	0	-0.011	-0.009	28.728	0.004	0.004	0.000	0.000	0.000
818	A	850	GLN	0	0.033	0.004	31.315	-0.007	-0.007	0.000	0.000	0.000
819	A	851	VAL	0	-0.043	-0.008	34.513	0.004	0.004	0.000	0.000	0.000
820	A	852	LYS	1	0.916	0.960	36.878	-0.064	-0.064	0.000	0.000	0.000
821	A	853	LEU	0	0.009	-0.006	39.895	0.001	0.001	0.000	0.000	0.000
822	A	854	ASP	-1	-0.840	-0.910	42.706	0.045	0.045	0.000	0.000	0.000
823	A	855	THR	0	0.004	-0.007	45.173	-0.002	-0.002	0.000	0.000	0.000
824	A	856	GLY	0	-0.037	-0.015	46.043	-0.002	-0.002	0.000	0.000	0.000
825	A	857	LYS	1	0.900	0.962	43.727	-0.043	-0.043	0.000	0.000	0.000
826	A	858	THR	0	0.018	0.002	40.354	0.003	0.003	0.000	0.000	0.000
827	A	859	PHE	0	-0.015	-0.012	37.321	-0.003	-0.003	0.000	0.000	0.000
828	A	860	GLN	0	0.070	0.038	33.952	0.002	0.002	0.000	0.000	0.000
829	A	861	ALA	0	0.022	0.008	33.455	-0.003	-0.003	0.000	0.000	0.000
830	A	862	VAL	0	-0.018	-0.010	28.121	0.005	0.005	0.000	0.000	0.000
831	A	863	ILE	0	-0.004	0.016	24.924	-0.003	-0.003	0.000	0.000	0.000
832	A	864	ARG	1	0.754	0.851	25.694	-0.093	-0.093	0.000	0.000	0.000
833	A	865	PHE	0	0.032	0.025	20.585	0.003	0.003	0.000	0.000	0.000
834	A	866	ASP	-1	-0.795	-0.922	21.254	0.127	0.127	0.000	0.000	0.000
835	A	867	THR	0	0.002	-0.005	15.921	0.012	0.012	0.000	0.000	0.000
836	A	868	ASP	-1	-0.777	-0.901	11.681	0.458	0.458	0.000	0.000	0.000
837	A	869	VAL	0	-0.002	0.014	11.368	0.035	0.035	0.000	0.000	0.000
838	A	870	GLU	-1	-0.795	-0.894	13.561	0.165	0.165	0.000	0.000	0.000
839	A	871	LEU	0	0.003	0.004	16.328	-0.011	-0.011	0.000	0.000	0.000
840	A	872	THR	0	-0.027	-0.007	11.780	0.023	0.023	0.000	0.000	0.000
841	A	873	TYR	0	-0.015	-0.029	13.607	-0.007	-0.007	0.000	0.000	0.000
842	A	874	PHE	0	0.040	0.029	16.968	-0.023	-0.023	0.000	0.000	0.000
843	A	875	HIS	0	0.035	0.009	16.711	-0.027	-0.027	0.000	0.000	0.000
844	A	876	ASN	0	-0.069	-0.038	14.147	-0.021	-0.021	0.000	0.000	0.000
845	A	877	GLY	0	0.012	0.010	18.157	-0.020	-0.020	0.000	0.000	0.000
846	A	878	GLY	0	0.053	0.025	19.541	-0.021	-0.021	0.000	0.000	0.000
847	A	879	ILE	0	-0.065	-0.041	15.953	0.023	0.023	0.000	0.000	0.000
848	A	880	LEU	0	-0.001	-0.003	16.981	0.013	0.013	0.000	0.000	0.000
849	A	881	ASN	0	0.035	0.016	18.529	-0.001	-0.001	0.000	0.000	0.000
850	A	882	TYR	0	-0.006	-0.006	9.155	0.020	0.020	0.000	0.000	0.000
851	A	883	MET	0	-0.022	-0.002	14.096	0.043	0.043	0.000	0.000	0.000
852	A	884	ILE	0	0.013	0.001	15.157	-0.008	-0.008	0.000	0.000	0.000
853	A	885	ARG	1	0.816	0.913	14.891	-0.242	-0.242	0.000	0.000	0.000
854	A	886	LYS	1	0.872	0.942	6.381	-0.868	-0.868	0.000	0.000	0.000
855	A	887	MET	0	-0.023	-0.014	11.954	-0.017	-0.017	0.000	0.000	0.000
856	A	888	ALA	0	-0.046	-0.009	14.617	-0.031	-0.031	0.000	0.000	0.000
857	A	889	LYS	0	0.003	0.015	12.240	-0.194	-0.194	0.000	0.000	0.000

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