FMO DATABASE

FMODB ID: YY6Y2

Calculation Name: 3MKQ-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKQ

Chain ID: A

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	813
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-19027336.75186
FMO2-HF: Nuclear repulsion	18711050.513127
FMO2-HF: Total energy	-316286.238734
FMO2-MP2: Total energy	-317224.443593

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.
-0.347	2.417	0.124	-1.414	-1.472	-0.009

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 : 0.058 / q_NPA : 0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	-0.011	0.002	3.870	0.866	1.713	-0.004	-0.390	-0.452	0.000
4	A	4	ASP	-1	-0.851	-0.911	6.477	-0.508	-0.508	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.067	-0.035	8.973	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.890	0.949	11.568	0.345	0.345	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.945	0.962	15.317	0.126	0.126	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.011	0.013	18.265	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.022	0.015	20.547	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.062	-0.024	22.673	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.050	0.035	24.614	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.916	0.962	27.736	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.012	-0.011	30.006	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.912	-0.945	31.648	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.828	0.916	29.842	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.004	0.031	27.083	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.801	0.900	28.104	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.062	0.031	28.020	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.013	-0.016	23.445	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.837	-0.921	25.252	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.010	0.009	20.074	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.020	0.005	25.157	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.035	-0.047	26.156	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.024	26.595	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.879	-0.916	28.733	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.026	0.005	25.970	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.038	-0.038	26.936	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.005	0.000	24.374	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.051	-0.021	26.876	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.010	0.000	27.318	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.025	-0.017	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.049	0.023	31.398	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.025	-0.041	33.581	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.043	0.008	35.360	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.057	0.052	37.366	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.863	0.934	37.218	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.045	-0.023	34.601	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.869	-0.923	32.407	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.003	0.002	31.482	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.019	-0.009	28.799	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.059	0.038	28.783	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.004	-0.029	22.819	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.801	-0.885	23.583	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.065	-0.038	26.132	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.028	-0.012	25.379	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.009	0.015	29.604	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.886	-0.948	32.368	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.041	-0.020	33.045	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.870	0.921	35.489	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.047	0.030	36.067	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.043	-0.029	38.117	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.018	0.015	39.360	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.041	-0.023	38.814	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.069	-0.050	40.832	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.891	-0.942	42.153	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.088	-0.023	41.596	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.018	0.011	36.169	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.016	0.008	34.702	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.767	0.852	32.447	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.027	0.028	31.100	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.040	-0.005	30.784	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.852	0.948	26.828	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.058	0.029	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.026	-0.016	31.641	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.057	0.022	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.893	0.951	33.451	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.895	0.958	35.970	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.004	-0.010	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.014	-0.009	36.738	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.024	0.025	33.763	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.030	-0.015	34.378	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.008	-0.006	34.457	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.037	0.019	35.730	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.049	-0.045	36.368	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.746	-0.863	38.123	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.819	-0.870	40.451	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.001	0.004	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.857	0.932	42.746	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.032	0.025	38.991	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.787	0.889	39.966	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.012	0.010	39.204	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.006	0.003	39.286	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.054	0.031	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.038	0.050	34.650	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.023	0.008	38.336	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.021	-0.024	40.342	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.042	-0.018	41.610	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.949	-0.971	42.601	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.865	0.942	43.676	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.007	-0.012	42.738	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.008	43.262	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.804	-0.905	44.260	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.030	-0.022	42.442	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.922	-0.947	44.853	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.021	-0.007	41.902	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.043	-0.044	40.276	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.003	0.011	43.972	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.799	-0.903	41.932	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.054	-0.037	38.134	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.018	0.016	35.735	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.738	0.831	32.514	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.003	0.012	30.127	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.008	0.000	31.099	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.025	0.000	30.374	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.007	0.005	30.978	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.023	0.058	31.352	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.047	0.012	29.650	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.016	-0.034	31.749	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.955	0.979	34.924	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.019	0.005	36.956	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.048	-0.034	37.390	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.010	-0.005	35.659	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.001	0.005	33.039	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.002	-0.005	34.835	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.003	-0.009	34.604	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.042	0.003	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.737	-0.851	37.113	0.033	0.033	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.809	-0.911	39.103	0.027	0.027	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.058	-0.027	39.260	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.005	0.009	40.084	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.005	-0.005	35.200	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.846	0.934	38.194	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	-0.003	38.303	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.009	-0.011	39.476	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.010	0.004	40.583	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	TRP	0	0.041	0.004	36.342	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.992	-0.993	42.989	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.066	-0.042	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.068	-0.049	47.454	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.026	0.010	39.517	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.033	0.045	45.261	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.012	-0.011	44.084	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.876	-0.934	44.114	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.053	-0.042	41.875	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.025	0.014	42.290	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.035	-0.011	38.749	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.912	-0.959	40.225	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	-0.009	40.611	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.060	-0.008	33.824	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.929	-0.960	38.488	0.037	0.037	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.011	0.021	36.635	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.028	-0.009	35.427	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.060	0.018	34.074	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.001	-0.008	30.088	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	-0.004	26.931	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.003	0.008	29.631	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.046	0.020	25.988	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.008	-0.007	28.076	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.043	0.035	26.378	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.012	-0.006	22.937	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.886	0.937	21.950	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.870	-0.917	26.806	0.049	0.049	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.044	0.019	30.114	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.159	-0.081	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.029	-0.039	30.619	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.014	0.000	30.258	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.033	-0.008	28.003	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.007	-0.028	30.092	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.013	0.009	28.879	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.045	0.018	29.838	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.068	0.029	31.425	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.802	-0.918	33.490	0.053	0.053	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.888	0.949	31.609	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.077	-0.036	31.535	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.046	0.015	27.280	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.848	0.945	30.711	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.042	0.030	29.741	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.014	-0.012	32.577	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.055	0.053	34.625	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.007	-0.009	36.171	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.018	0.000	38.873	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.033	-0.014	40.353	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.043	0.025	41.386	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.010	0.005	41.641	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.048	-0.012	36.566	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.007	-0.023	34.727	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.020	-0.030	29.572	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.005	0.001	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.027	-0.003	26.865	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.000	-0.014	31.546	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.055	0.024	26.959	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.025	0.003	27.717	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.002	0.021	23.573	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.887	-0.966	28.525	0.064	0.064	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.886	0.939	29.891	-0.056	-0.056	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.001	0.013	30.876	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.053	-0.011	26.342	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.061	-0.074	25.764	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.003	-0.024	22.080	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.008	-0.008	23.968	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.880	-0.945	19.887	0.107	0.107	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.000	-0.014	21.804	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.029	-0.003	15.104	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.012	-0.036	17.614	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.026	0.032	15.778	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.009	-0.021	19.733	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.793	-0.881	17.081	0.212	0.212	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.934	0.983	13.939	-0.319	-0.319	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.048	-0.001	20.415	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.001	-0.027	17.147	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.046	-0.017	21.300	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.009	0.010	16.571	0.015	0.015	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.005	0.000	20.588	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.001	0.014	21.066	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.004	0.000	22.651	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.815	-0.895	24.754	0.059	0.059	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.911	-0.964	25.542	0.090	0.090	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.034	-0.013	22.927	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.038	-0.004	20.885	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.007	-0.008	16.688	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.869	0.945	19.370	-0.101	-0.101	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.028	0.032	16.222	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.043	-0.045	19.744	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.728	-0.844	22.299	0.136	0.136	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.037	0.001	24.112	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.011	0.000	26.746	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.069	-0.043	26.084	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.772	0.886	28.088	-0.085	-0.085	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.027	0.026	26.061	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.057	-0.024	22.580	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.028	0.002	18.011	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.019	0.002	16.802	0.018	0.018	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.013	-0.017	18.548	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.035	-0.010	13.500	0.017	0.017	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.910	-0.962	16.777	0.117	0.117	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.008	-0.018	16.372	0.024	0.024	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.056	0.005	17.099	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.000	0.000	19.449	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.049	-0.026	22.703	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.008	0.006	23.503	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.012	0.017	19.763	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.030	-0.031	22.345	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.027	-0.002	17.795	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	-0.019	17.295	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.028	0.015	16.234	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.009	0.001	14.349	0.038	0.038	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.008	0.019	12.170	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.012	-0.015	14.149	0.017	0.017	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.009	-0.006	12.465	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.014	0.007	8.606	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.074	0.053	6.711	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.077	-0.041	6.764	0.227	0.227	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.016	0.009	9.399	-0.098	-0.098	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.028	-0.002	11.307	0.018	0.018	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.007	-0.026	13.659	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.045	0.009	16.154	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.029	-0.005	18.872	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.862	-0.944	21.479	0.029	0.029	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.808	-0.901	20.260	0.060	0.060	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.003	-0.015	22.257	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.115	-0.043	15.960	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.009	-0.002	14.804	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.873	0.924	12.464	-0.147	-0.147	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.026	0.020	7.313	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.010	-0.018	8.618	0.081	0.081	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.158	0.086	4.749	-0.771	-0.774	0.000	-0.009	0.012	0.000
257	A	257	SER	0	-0.086	-0.044	7.381	-0.191	-0.191	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.003	-0.005	9.133	-0.150	-0.150	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.104	-0.039	7.857	-0.128	-0.128	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.010	-0.012	10.319	-0.098	-0.098	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.943	0.974	8.831	-0.656	-0.656	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.036	-0.021	8.482	0.129	0.129	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.841	-0.937	3.642	2.203	2.767	0.015	-0.240	-0.339	-0.002
264	A	264	LYS	1	0.912	0.956	6.427	0.025	0.025	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.011	0.010	8.819	0.044	0.044	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.022	-0.013	11.449	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.117	0.057	14.567	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.053	-0.030	17.806	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.009	0.009	19.872	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.083	-0.033	23.168	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.899	-0.955	24.818	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.823	0.906	23.956	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.002	0.022	21.112	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	TRP	0	-0.063	-0.071	23.202	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	CYS	0	-0.035	0.024	23.989	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.010	0.011	17.449	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.041	0.029	20.197	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.032	0.004	16.715	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	HIS	0	0.055	0.027	18.725	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.012	0.009	19.580	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.021	0.010	21.200	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.078	0.039	17.196	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.944	0.978	16.988	0.037	0.037	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.963	0.996	16.667	0.100	0.100	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.037	-0.020	12.757	0.022	0.022	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.074	-0.062	14.383	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.000	0.002	13.683	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.013	0.003	17.366	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.037	-0.013	19.288	0.013	0.013	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.050	-0.012	21.182	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.004	-0.019	19.558	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.731	-0.856	25.655	0.013	0.013	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.007	0.000	27.818	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.079	0.059	27.848	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.006	0.002	24.105	0.006	0.006	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.007	-0.005	19.335	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.007	-0.002	19.752	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.064	-0.046	14.455	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.001	-0.004	15.186	0.012	0.012	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.017	-0.012	9.892	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.062	0.006	9.912	-0.114	-0.114	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.050	-0.036	11.069	0.063	0.063	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.874	-0.973	12.986	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.909	-0.914	15.759	-0.155	-0.155	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.013	0.013	15.238	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.013	0.019	12.501	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.002	-0.028	15.739	0.029	0.029	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.012	-0.004	19.020	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.008	0.010	21.783	0.011	0.011	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.858	-0.914	25.577	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.045	0.000	27.438	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.031	-0.014	30.886	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.063	0.032	30.461	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.775	0.889	27.883	0.006	0.006	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.029	0.016	23.288	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.022	-0.016	19.633	0.008	0.008	0.000	0.000	0.000	0.000
317	A	317	TRP	0	0.014	-0.002	18.636	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.005	0.006	13.962	0.010	0.010	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.018	0.013	15.016	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.034	0.026	15.675	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.952	0.960	18.697	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.082	-0.051	20.155	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.000	0.016	18.035	0.008	0.008	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.030	0.026	13.442	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.002	-0.014	10.069	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.015	0.005	10.616	-0.022	-0.022	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.878	-0.929	12.284	0.141	0.141	0.000	0.000	0.000	0.000
328	A	328	ILE	0	-0.019	-0.017	14.752	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.002	0.001	18.128	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.032	-0.037	21.584	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.027	0.014	24.586	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.065	-0.036	27.922	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.072	0.062	29.569	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.840	0.916	32.622	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.040	0.005	36.159	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.123	-0.063	37.957	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.801	-0.904	35.022	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.975	-0.998	38.260	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.135	-0.061	35.442	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.870	-0.901	38.668	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.034	-0.028	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.936	-0.968	35.913	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.930	-0.967	34.923	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.059	-0.027	30.650	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.004	-0.008	31.649	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.045	-0.011	31.398	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.018	0.007	28.214	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.060	-0.038	30.293	0.005	0.005	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.000	0.002	24.637	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.888	0.946	26.099	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.898	-0.942	22.337	0.075	0.075	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.083	-0.045	20.894	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.021	-0.027	20.017	0.010	0.010	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.028	0.032	15.302	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.069	-0.023	11.456	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.920	-0.965	11.366	0.259	0.259	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.030	0.004	6.857	0.108	0.108	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.063	-0.046	4.845	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	359	PRO	0	-0.034	-0.017	6.870	-0.196	-0.196	0.000	0.000	0.000	0.000
360	A	360	GLN	0	0.076	0.068	5.932	0.013	0.013	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.008	0.011	9.648	0.015	0.015	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.026	0.009	13.026	0.030	0.030	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.048	0.022	15.909	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	HIS	0	0.012	0.012	19.318	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.087	-0.041	22.618	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.059	0.042	24.632	0.004	0.004	0.000	0.000	0.000	0.000
367	A	367	ASN	0	0.056	0.047	27.652	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.056	0.032	26.614	0.004	0.004	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.831	0.911	27.038	0.019	0.019	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.082	-0.054	22.883	0.009	0.009	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.052	0.048	18.409	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	THR	0	-0.037	-0.015	15.779	0.019	0.019	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.014	0.018	11.614	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.027	-0.001	10.181	0.024	0.024	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.018	-0.020	7.252	-0.058	-0.058	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.857	-0.923	3.092	-0.818	0.487	0.113	-0.773	-0.645	-0.007
377	A	377	GLY	0	-0.035	-0.007	5.121	0.056	0.107	0.000	-0.002	-0.048	0.000
378	A	378	GLU	-1	-0.954	-0.964	8.179	0.286	0.286	0.000	0.000	0.000	0.000
379	A	379	TYR	0	0.046	0.009	10.457	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.007	-0.001	12.836	0.030	0.030	0.000	0.000	0.000	0.000
381	A	381	ILE	0	-0.022	0.002	15.418	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	382	TYR	0	0.046	0.018	16.148	0.014	0.014	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.062	-0.038	21.166	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.052	0.007	24.299	0.007	0.007	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.043	-0.024	25.235	0.004	0.004	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.048	-0.025	27.822	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	TRP	0	0.059	0.031	17.828	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.912	0.964	23.352	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	389	ASN	0	0.030	0.008	18.108	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.853	0.950	21.083	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.003	-0.016	20.422	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.011	0.006	15.523	0.008	0.008	0.000	0.000	0.000	0.000
393	A	393	GLY	0	-0.023	0.002	15.033	0.003	0.003	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.955	0.982	12.148	0.015	0.015	0.000	0.000	0.000	0.000
395	A	395	CYS	0	-0.057	-0.025	11.550	0.028	0.028	0.000	0.000	0.000	0.000
396	A	396	GLN	0	-0.108	-0.047	10.251	-0.136	-0.136	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.789	-0.904	11.470	-0.342	-0.342	0.000	0.000	0.000	0.000
398	A	398	PHE	0	-0.030	-0.030	14.007	0.044	0.044	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.004	0.022	16.608	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	TRP	0	-0.041	-0.038	19.922	0.013	0.013	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.079	0.037	22.935	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.047	0.015	26.269	0.005	0.005	0.000	0.000	0.000	0.000
403	A	403	ASP	-1	-0.905	-0.962	29.102	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	404	SER	0	-0.016	-0.027	27.652	0.006	0.006	0.000	0.000	0.000	0.000
405	A	405	ASN	0	-0.081	-0.032	27.352	0.006	0.006	0.000	0.000	0.000	0.000
406	A	406	SER	0	-0.009	-0.004	25.971	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	TYR	0	0.029	0.011	20.645	0.005	0.005	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.024	0.017	21.576	0.007	0.007	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.054	-0.033	16.337	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	410	ILE	0	0.086	0.071	14.763	0.009	0.009	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.746	-0.843	14.393	-0.182	-0.182	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.837	-0.959	12.172	-0.163	-0.163	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.211	-0.130	13.564	-0.016	-0.016	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.023	0.004	15.622	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	GLN	0	-0.038	-0.007	16.439	0.014	0.014	0.000	0.000	0.000	0.000
416	A	416	ILE	0	0.044	0.020	18.970	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	417	LYS	1	0.878	0.962	19.573	0.097	0.097	0.000	0.000	0.000	0.000
418	A	418	TYR	0	0.069	0.049	21.920	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	419	TYR	0	-0.037	-0.023	20.982	0.008	0.008	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.998	0.986	25.083	0.035	0.035	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.078	-0.053	28.231	0.004	0.004	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.031	-0.022	22.984	0.007	0.007	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.947	0.989	24.814	0.024	0.024	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.869	-0.940	23.595	-0.060	-0.060	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.102	-0.039	25.661	0.007	0.007	0.000	0.000	0.000	0.000
426	A	426	THR	0	0.032	-0.014	27.389	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.077	-0.024	28.825	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	428	TRP	0	-0.003	-0.008	24.663	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.029	-0.015	26.979	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	430	VAL	0	0.062	0.028	25.278	0.002	0.002	0.000	0.000	0.000	0.000
431	A	431	PRO	0	-0.069	-0.034	25.420	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	432	MET	0	0.051	0.030	23.388	0.004	0.004	0.000	0.000	0.000	0.000
433	A	433	HIS	0	-0.027	-0.014	24.634	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	434	SER	0	-0.034	-0.009	23.060	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	ALA	0	-0.015	-0.013	17.977	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	ILE	0	-0.011	0.007	17.990	0.004	0.004	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.898	-0.952	16.548	-0.302	-0.302	0.000	0.000	0.000	0.000
438	A	438	ARG	1	0.861	0.927	15.480	0.177	0.177	0.000	0.000	0.000	0.000
439	A	439	LEU	0	-0.045	-0.013	17.215	0.033	0.033	0.000	0.000	0.000	0.000
440	A	440	PHE	0	-0.027	-0.002	19.303	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	441	SER	0	-0.006	-0.002	22.027	0.007	0.007	0.000	0.000	0.000	0.000
442	A	442	GLY	0	0.059	0.026	23.987	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	ALA	0	0.022	0.011	27.625	0.002	0.002	0.000	0.000	0.000	0.000
444	A	444	LEU	0	-0.049	-0.019	29.527	0.004	0.004	0.000	0.000	0.000	0.000
445	A	445	LEU	0	-0.051	-0.005	22.655	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	446	GLY	0	0.041	0.016	24.760	0.002	0.002	0.000	0.000	0.000	0.000
447	A	447	VAL	0	-0.013	-0.009	21.999	-0.014	-0.014	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.874	0.961	19.261	0.235	0.235	0.000	0.000	0.000	0.000
449	A	449	SER	0	-0.001	-0.019	20.671	-0.017	-0.017	0.000	0.000	0.000	0.000
450	A	450	ASP	-1	-0.847	-0.925	22.515	-0.131	-0.131	0.000	0.000	0.000	0.000
451	A	451	GLY	0	-0.076	-0.054	23.346	0.010	0.010	0.000	0.000	0.000	0.000
452	A	452	PHE	0	0.015	0.025	25.065	0.011	0.011	0.000	0.000	0.000	0.000
453	A	453	VAL	0	-0.017	-0.017	24.720	-0.017	-0.017	0.000	0.000	0.000	0.000
454	A	454	TYR	0	0.006	0.009	26.035	0.014	0.014	0.000	0.000	0.000	0.000
455	A	455	PHE	0	0.035	0.011	26.885	-0.007	-0.007	0.000	0.000	0.000	0.000
456	A	456	PHE	0	0.021	-0.009	26.414	0.005	0.005	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.822	-0.869	29.875	-0.054	-0.054	0.000	0.000	0.000	0.000
458	A	458	TRP	0	-0.017	-0.019	23.920	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.969	-0.963	29.911	-0.047	-0.047	0.000	0.000	0.000	0.000
460	A	460	ASN	0	-0.024	-0.013	32.483	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.026	0.026	29.796	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	462	THR	0	-0.023	-0.037	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.026	-0.003	30.298	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	464	VAL	0	0.002	-0.005	32.452	0.005	0.005	0.000	0.000	0.000	0.000
465	A	465	ARG	1	0.917	0.956	32.810	0.068	0.068	0.000	0.000	0.000	0.000
466	A	466	ARG	1	0.878	0.982	29.776	0.079	0.079	0.000	0.000	0.000	0.000
467	A	467	ILE	0	-0.019	-0.011	29.888	0.005	0.005	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.863	-0.955	29.744	-0.093	-0.093	0.000	0.000	0.000	0.000
469	A	469	VAL	0	0.039	0.016	27.848	0.003	0.003	0.000	0.000	0.000	0.000
470	A	470	ASN	0	-0.032	0.022	23.153	0.002	0.002	0.000	0.000	0.000	0.000
471	A	471	ALA	0	0.040	0.028	24.523	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.865	0.930	20.739	0.136	0.136	0.000	0.000	0.000	0.000
473	A	473	ASP	-1	-0.943	-1.014	20.601	-0.148	-0.148	0.000	0.000	0.000	0.000
474	A	474	VAL	0	-0.004	0.013	22.926	0.009	0.009	0.000	0.000	0.000	0.000
475	A	475	ILE	0	-0.024	0.005	25.152	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	TRP	0	0.049	0.012	27.517	0.006	0.006	0.000	0.000	0.000	0.000
477	A	477	SER	0	0.018	0.022	30.310	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.864	-0.950	33.252	-0.045	-0.045	0.000	0.000	0.000	0.000
479	A	479	ASN	0	-0.070	-0.020	34.386	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	480	GLY	0	-0.014	-0.021	33.864	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLU	-1	-0.932	-0.966	34.832	-0.040	-0.040	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.004	0.019	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	VAL	0	-0.027	-0.015	29.985	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	484	MET	0	-0.030	-0.005	29.752	0.002	0.002	0.000	0.000	0.000	0.000
485	A	485	ILE	0	-0.017	-0.013	27.397	-0.008	-0.008	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.010	0.001	25.235	0.004	0.004	0.000	0.000	0.000	0.000
487	A	487	ASN	0	0.054	0.002	25.711	-0.024	-0.024	0.000	0.000	0.000	0.000
488	A	488	THR	0	-0.104	-0.048	22.544	-0.010	-0.010	0.000	0.000	0.000	0.000
489	A	489	ASN	0	-0.018	-0.007	24.563	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	SER	0	0.022	0.025	23.690	0.006	0.006	0.000	0.000	0.000	0.000
491	A	491	ASN	0	-0.110	-0.084	25.922	0.011	0.011	0.000	0.000	0.000	0.000
492	A	492	GLY	0	-0.064	-0.046	28.464	0.006	0.006	0.000	0.000	0.000	0.000
493	A	493	ASP	-1	-0.928	-0.931	31.281	-0.066	-0.066	0.000	0.000	0.000	0.000
494	A	494	GLU	-1	-0.873	-0.954	30.257	-0.101	-0.101	0.000	0.000	0.000	0.000
495	A	495	ALA	0	0.033	0.054	33.404	0.002	0.002	0.000	0.000	0.000	0.000
496	A	496	SER	0	-0.082	-0.080	30.234	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	497	GLY	0	0.006	-0.010	29.247	-0.009	-0.009	0.000	0.000	0.000	0.000
498	A	498	TYR	0	0.011	0.022	31.088	0.007	0.007	0.000	0.000	0.000	0.000
499	A	499	THR	0	0.007	0.003	32.458	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.017	-0.004	33.273	0.003	0.003	0.000	0.000	0.000	0.000
501	A	501	LEU	0	0.031	0.013	36.062	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	PHE	0	-0.037	-0.031	35.461	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	503	ASN	0	0.046	0.021	37.591	0.004	0.004	0.000	0.000	0.000	0.000
504	A	504	LYS	1	0.981	0.971	36.190	0.047	0.047	0.000	0.000	0.000	0.000
505	A	505	ASP	-1	-0.896	-0.962	39.852	-0.035	-0.035	0.000	0.000	0.000	0.000
506	A	506	ALA	0	0.023	0.022	42.048	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	TYR	0	-0.058	-0.069	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	508	LEU	0	-0.039	-0.024	39.538	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.932	-0.958	41.939	-0.031	-0.031	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.030	0.026	41.616	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	ALA	0	0.003	-0.018	39.814	0.000	0.000	0.000	0.000	0.000	0.000
512	A	512	ASN	0	-0.137	-0.065	41.587	0.002	0.002	0.000	0.000	0.000	0.000
513	A	513	ASN	0	-0.068	-0.026	44.942	0.003	0.003	0.000	0.000	0.000	0.000
514	A	514	GLY	0	-0.056	-0.020	42.969	0.001	0.001	0.000	0.000	0.000	0.000
515	A	515	ASN	0	-0.091	-0.052	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	ILE	0	0.015	0.023	37.529	0.000	0.000	0.000	0.000	0.000	0.000
517	A	517	ASP	-1	-0.831	-0.912	37.716	-0.059	-0.059	0.000	0.000	0.000	0.000
518	A	518	ASP	-1	-0.935	-0.970	34.722	-0.062	-0.062	0.000	0.000	0.000	0.000
519	A	519	SER	0	-0.081	-0.033	33.428	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	520	GLU	-1	-0.948	-0.994	33.096	-0.070	-0.070	0.000	0.000	0.000	0.000
521	A	521	GLY	0	-0.022	-0.011	35.186	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	522	VAL	0	-0.037	-0.049	36.328	0.003	0.003	0.000	0.000	0.000	0.000
523	A	523	ASP	-1	-0.960	-0.969	38.961	-0.053	-0.053	0.000	0.000	0.000	0.000
524	A	524	GLU	-1	-0.881	-0.952	40.490	-0.045	-0.045	0.000	0.000	0.000	0.000
525	A	525	ALA	0	-0.061	-0.018	37.565	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	PHE	0	-0.042	-0.037	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	ASP	-1	-0.846	-0.907	37.978	-0.046	-0.046	0.000	0.000	0.000	0.000
528	A	528	VAL	0	-0.022	-0.027	36.757	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	529	LEU	0	-0.036	-0.008	38.499	0.003	0.003	0.000	0.000	0.000	0.000
530	A	530	TYR	0	-0.023	-0.019	38.301	0.003	0.003	0.000	0.000	0.000	0.000
531	A	531	GLU	-1	-0.908	-0.961	35.679	-0.066	-0.066	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.053	-0.006	33.486	0.003	0.003	0.000	0.000	0.000	0.000
533	A	533	SER	0	0.049	0.018	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	534	GLU	-1	-0.892	-0.959	33.155	-0.054	-0.054	0.000	0.000	0.000	0.000
535	A	535	SER	0	0.001	0.021	27.924	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	536	ILE	0	0.054	0.026	26.953	0.004	0.004	0.000	0.000	0.000	0.000
537	A	537	THR	0	-0.060	-0.041	22.979	-0.011	-0.011	0.000	0.000	0.000	0.000
538	A	538	SER	0	0.015	-0.014	23.233	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	539	GLY	0	0.052	0.014	25.233	0.007	0.007	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.903	0.952	24.442	0.067	0.067	0.000	0.000	0.000	0.000
541	A	541	TRP	0	0.008	0.021	29.958	0.004	0.004	0.000	0.000	0.000	0.000
542	A	542	VAL	0	-0.013	0.003	33.242	0.001	0.001	0.000	0.000	0.000	0.000
543	A	543	GLY	0	0.030	0.025	36.063	0.001	0.001	0.000	0.000	0.000	0.000
544	A	544	ASP	-1	-0.795	-0.907	37.264	-0.042	-0.042	0.000	0.000	0.000	0.000
545	A	545	VAL	0	-0.026	-0.012	37.526	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	546	PHE	0	0.007	0.010	29.252	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	547	ILE	0	0.033	0.010	32.427	0.001	0.001	0.000	0.000	0.000	0.000
548	A	548	PHE	0	-0.045	-0.047	29.837	-0.005	-0.005	0.000	0.000	0.000	0.000
549	A	549	THR	0	0.014	0.013	25.853	0.006	0.006	0.000	0.000	0.000	0.000
550	A	550	THR	0	-0.003	0.044	28.496	-0.008	-0.008	0.000	0.000	0.000	0.000
551	A	551	ALA	0	0.041	0.011	26.778	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	THR	0	-0.062	-0.041	27.748	0.002	0.002	0.000	0.000	0.000	0.000
553	A	553	ASN	0	0.020	0.005	27.966	0.000	0.000	0.000	0.000	0.000	0.000
554	A	554	ARG	1	0.909	0.953	30.076	0.047	0.047	0.000	0.000	0.000	0.000
555	A	555	LEU	0	-0.008	0.006	31.355	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	556	ASN	0	0.060	0.035	33.347	0.008	0.008	0.000	0.000	0.000	0.000
557	A	557	TYR	0	0.030	0.013	34.488	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	558	PHE	0	-0.043	-0.015	35.979	0.001	0.001	0.000	0.000	0.000	0.000
559	A	559	VAL	0	0.026	0.006	37.789	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	GLY	0	0.098	0.044	40.848	0.001	0.001	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.022	0.008	40.878	0.001	0.001	0.000	0.000	0.000	0.000
562	A	562	LYS	1	0.885	0.954	41.854	0.033	0.033	0.000	0.000	0.000	0.000
563	A	563	THR	0	0.026	-0.001	37.106	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	564	TYR	0	-0.046	-0.018	39.429	0.002	0.002	0.000	0.000	0.000	0.000
565	A	565	ASN	0	-0.080	-0.056	36.805	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	LEU	0	-0.025	0.002	36.199	0.002	0.002	0.000	0.000	0.000	0.000
567	A	567	ALA	0	0.027	0.007	35.774	0.003	0.003	0.000	0.000	0.000	0.000
568	A	568	HIS	0	-0.063	-0.015	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	569	TYR	0	0.065	0.021	30.958	0.003	0.003	0.000	0.000	0.000	0.000
570	A	570	THR	0	-0.003	-0.008	30.471	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.884	0.932	25.424	0.025	0.025	0.000	0.000	0.000	0.000
572	A	572	GLU	-1	-0.930	-0.952	22.524	-0.090	-0.090	0.000	0.000	0.000	0.000
573	A	573	MET	0	-0.042	-0.013	25.047	0.004	0.004	0.000	0.000	0.000	0.000
574	A	574	TYR	0	0.005	-0.005	20.468	-0.005	-0.005	0.000	0.000	0.000	0.000
575	A	575	LEU	0	0.011	0.025	24.606	0.008	0.008	0.000	0.000	0.000	0.000
576	A	576	LEU	0	-0.087	-0.040	24.117	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	577	GLY	0	0.008	-0.015	26.467	-0.003	-0.003	0.000	0.000	0.000	0.000
578	A	578	TYR	0	0.006	-0.007	29.584	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	-0.022	0.003	32.104	0.000	0.000	0.000	0.000	0.000	0.000
580	A	580	ALA	0	0.084	0.029	35.237	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	ARG	1	0.723	0.830	35.318	0.013	0.013	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.735	-0.822	36.506	-0.012	-0.012	0.000	0.000	0.000	0.000
583	A	583	ASN	0	0.015	0.020	39.339	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	584	LYS	1	0.985	1.016	36.008	0.015	0.015	0.000	0.000	0.000	0.000
585	A	585	VAL	0	-0.011	0.011	31.694	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	586	TYR	0	-0.026	-0.058	29.847	0.003	0.003	0.000	0.000	0.000	0.000
587	A	587	LEU	0	0.006	0.005	27.670	-0.006	-0.006	0.000	0.000	0.000	0.000
588	A	588	ALA	0	0.035	0.008	23.920	0.006	0.006	0.000	0.000	0.000	0.000
589	A	589	ASP	-1	-0.764	-0.884	24.143	-0.029	-0.029	0.000	0.000	0.000	0.000
590	A	590	ARG	1	0.820	0.892	18.143	0.035	0.035	0.000	0.000	0.000	0.000
591	A	591	GLU	-1	-1.023	-1.021	19.591	0.005	0.005	0.000	0.000	0.000	0.000
592	A	592	VAL	0	-0.024	-0.006	20.088	0.008	0.008	0.000	0.000	0.000	0.000
593	A	593	HIS	0	-0.073	0.004	22.866	0.010	0.010	0.000	0.000	0.000	0.000
594	A	594	VAL	0	0.023	-0.012	26.534	-0.006	-0.006	0.000	0.000	0.000	0.000
595	A	595	TYR	0	0.020	0.015	28.396	0.004	0.004	0.000	0.000	0.000	0.000
596	A	596	GLY	0	0.026	0.009	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
597	A	597	TYR	0	-0.016	-0.013	34.037	0.000	0.000	0.000	0.000	0.000	0.000
598	A	598	GLU	-1	-0.952	-0.991	36.576	-0.017	-0.017	0.000	0.000	0.000	0.000
599	A	599	ILE	0	-0.035	-0.024	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	600	SER	0	0.021	0.022	40.506	0.000	0.000	0.000	0.000	0.000	0.000
601	A	601	LEU	0	0.066	0.027	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	602	GLU	-1	-0.860	-0.928	42.901	-0.020	-0.020	0.000	0.000	0.000	0.000
603	A	603	VAL	0	-0.059	-0.028	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	604	LEU	0	-0.008	-0.012	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	605	GLU	-1	-0.886	-0.930	42.708	-0.028	-0.028	0.000	0.000	0.000	0.000
606	A	606	PHE	0	0.007	0.003	44.582	0.000	0.000	0.000	0.000	0.000	0.000
607	A	607	GLN	0	-0.034	-0.045	42.722	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	608	THR	0	0.012	0.005	41.818	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	609	LEU	0	0.069	0.039	43.708	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	610	THR	0	-0.026	-0.016	47.110	0.000	0.000	0.000	0.000	0.000	0.000
611	A	611	LEU	0	-0.080	-0.039	41.876	0.000	0.000	0.000	0.000	0.000	0.000
612	A	612	ARG	1	0.836	0.923	40.582	0.033	0.033	0.000	0.000	0.000	0.000
613	A	613	GLY	0	-0.018	0.004	46.475	0.001	0.001	0.000	0.000	0.000	0.000
614	A	614	GLU	-1	-0.979	-1.001	48.683	-0.024	-0.024	0.000	0.000	0.000	0.000
615	A	615	ILE	0	0.012	0.007	51.341	0.001	0.001	0.000	0.000	0.000	0.000
616	A	616	GLU	-1	-0.921	-0.967	52.596	-0.018	-0.018	0.000	0.000	0.000	0.000
617	A	617	GLU	-1	-0.833	-0.884	51.453	-0.019	-0.019	0.000	0.000	0.000	0.000
618	A	618	ALA	0	0.037	0.012	50.172	0.001	0.001	0.000	0.000	0.000	0.000
619	A	619	ILE	0	-0.106	-0.058	51.876	0.001	0.001	0.000	0.000	0.000	0.000
620	A	620	GLU	-1	-0.988	-0.993	55.077	-0.015	-0.015	0.000	0.000	0.000	0.000
621	A	621	ASN	0	-0.093	-0.080	52.790	0.002	0.002	0.000	0.000	0.000	0.000
622	A	622	VAL	0	-0.018	-0.003	48.364	0.000	0.000	0.000	0.000	0.000	0.000
623	A	623	LEU	0	-0.047	-0.028	51.480	0.000	0.000	0.000	0.000	0.000	0.000
624	A	624	PRO	0	-0.097	-0.042	53.549	0.001	0.001	0.000	0.000	0.000	0.000
625	A	625	ASN	0	0.018	0.020	51.535	0.002	0.002	0.000	0.000	0.000	0.000
626	A	626	VAL	0	-0.041	0.002	49.398	0.000	0.000	0.000	0.000	0.000	0.000
627	A	627	GLU	-1	-0.925	-0.965	51.422	-0.013	-0.013	0.000	0.000	0.000	0.000
628	A	628	GLY	0	0.025	0.001	51.049	0.000	0.000	0.000	0.000	0.000	0.000
629	A	629	LYS	1	0.962	0.985	52.383	0.014	0.014	0.000	0.000	0.000	0.000
630	A	630	ASP	-1	-0.859	-0.961	47.920	-0.018	-0.018	0.000	0.000	0.000	0.000
631	A	631	SER	0	0.037	0.037	48.503	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	632	LEU	0	0.079	0.038	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	633	THR	0	-0.072	-0.036	50.996	0.000	0.000	0.000	0.000	0.000	0.000
634	A	634	LYS	1	0.868	0.931	44.147	0.020	0.020	0.000	0.000	0.000	0.000
635	A	635	ILE	0	0.048	0.030	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	636	ALA	0	0.028	0.022	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	637	ARG	1	0.928	0.953	49.088	0.021	0.021	0.000	0.000	0.000	0.000
638	A	638	PHE	0	-0.048	0.001	45.081	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	639	LEU	0	0.062	0.016	48.067	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	640	GLU	-1	-0.907	-0.943	51.101	-0.022	-0.022	0.000	0.000	0.000	0.000
641	A	641	GLY	0	-0.094	-0.035	48.345	0.000	0.000	0.000	0.000	0.000	0.000
642	A	642	GLN	0	-0.055	-0.032	45.772	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	643	GLU	-1	-0.967	-0.982	49.428	-0.027	-0.027	0.000	0.000	0.000	0.000
644	A	644	TYR	0	0.024	0.029	50.781	0.000	0.000	0.000	0.000	0.000	0.000
645	A	645	TYR	0	-0.001	-0.032	54.653	0.001	0.001	0.000	0.000	0.000	0.000
646	A	646	GLU	-1	-0.939	-0.958	57.119	-0.016	-0.016	0.000	0.000	0.000	0.000
647	A	647	GLU	-1	-0.807	-0.915	55.910	-0.019	-0.019	0.000	0.000	0.000	0.000
648	A	648	ALA	0	-0.012	-0.010	54.705	0.000	0.000	0.000	0.000	0.000	0.000
649	A	649	LEU	0	-0.103	-0.047	56.019	0.001	0.001	0.000	0.000	0.000	0.000
650	A	650	ASN	0	-0.127	-0.073	59.497	0.001	0.001	0.000	0.000	0.000	0.000
651	A	651	ILE	0	0.002	0.018	54.378	0.001	0.001	0.000	0.000	0.000	0.000
652	A	652	SER	0	-0.007	-0.018	55.963	0.001	0.001	0.000	0.000	0.000	0.000
653	A	653	PRO	0	-0.069	-0.027	55.392	0.001	0.001	0.000	0.000	0.000	0.000
654	A	654	ASP	-1	-0.931	-0.966	55.518	-0.016	-0.016	0.000	0.000	0.000	0.000
655	A	655	GLN	0	0.025	-0.019	57.954	0.000	0.000	0.000	0.000	0.000	0.000
656	A	656	ASP	-1	-0.865	-0.919	58.554	-0.014	-0.014	0.000	0.000	0.000	0.000
657	A	657	GLN	0	0.021	-0.005	53.102	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	LYS	1	0.917	0.963	58.029	0.013	0.013	0.000	0.000	0.000	0.000
659	A	659	PHE	0	0.000	-0.005	60.885	0.000	0.000	0.000	0.000	0.000	0.000
660	A	660	GLU	-1	-0.954	-0.983	57.597	-0.018	-0.018	0.000	0.000	0.000	0.000
661	A	661	LEU	0	0.012	0.009	56.273	0.000	0.000	0.000	0.000	0.000	0.000
662	A	662	ALA	0	0.005	0.008	60.106	0.000	0.000	0.000	0.000	0.000	0.000
663	A	663	LEU	0	-0.047	-0.026	63.671	0.000	0.000	0.000	0.000	0.000	0.000
664	A	664	LYS	1	0.911	0.976	57.842	0.021	0.021	0.000	0.000	0.000	0.000
665	A	665	VAL	0	-0.003	-0.001	61.174	0.000	0.000	0.000	0.000	0.000	0.000
666	A	666	GLY	0	-0.053	-0.048	63.353	0.000	0.000	0.000	0.000	0.000	0.000
667	A	667	GLN	0	0.002	0.015	64.775	0.001	0.001	0.000	0.000	0.000	0.000
668	A	668	LEU	0	0.002	-0.019	67.987	0.000	0.000	0.000	0.000	0.000	0.000
669	A	669	THR	0	-0.037	-0.016	70.080	0.000	0.000	0.000	0.000	0.000	0.000
670	A	670	LEU	0	0.058	0.044	65.450	0.000	0.000	0.000	0.000	0.000	0.000
671	A	671	ALA	0	0.058	0.018	66.928	0.000	0.000	0.000	0.000	0.000	0.000
672	A	672	ARG	1	0.808	0.878	67.846	0.010	0.010	0.000	0.000	0.000	0.000
673	A	673	ASP	-1	-0.943	-0.986	70.700	-0.011	-0.011	0.000	0.000	0.000	0.000
674	A	674	LEU	0	-0.079	-0.020	64.228	0.000	0.000	0.000	0.000	0.000	0.000
675	A	675	LEU	0	-0.006	-0.015	67.537	0.000	0.000	0.000	0.000	0.000	0.000
676	A	676	THR	0	-0.040	-0.008	69.809	0.000	0.000	0.000	0.000	0.000	0.000
677	A	677	ASP	-1	-0.935	-0.992	72.525	-0.009	-0.009	0.000	0.000	0.000	0.000
678	A	678	GLU	-1	-0.880	-0.903	65.662	-0.012	-0.012	0.000	0.000	0.000	0.000
679	A	679	SER	0	-0.023	-0.014	68.062	0.000	0.000	0.000	0.000	0.000	0.000
680	A	680	ALA	0	0.021	0.002	66.117	0.000	0.000	0.000	0.000	0.000	0.000
681	A	681	GLU	-1	-0.845	-0.909	68.183	-0.011	-0.011	0.000	0.000	0.000	0.000
682	A	682	MET	0	-0.074	-0.041	63.219	0.000	0.000	0.000	0.000	0.000	0.000
683	A	683	LYS	1	0.904	0.959	63.557	0.013	0.013	0.000	0.000	0.000	0.000
684	A	684	TRP	0	0.061	0.039	67.192	0.000	0.000	0.000	0.000	0.000	0.000
685	A	685	ARG	1	0.923	0.953	67.605	0.013	0.013	0.000	0.000	0.000	0.000
686	A	686	ALA	0	-0.006	0.005	65.337	0.000	0.000	0.000	0.000	0.000	0.000
687	A	687	LEU	0	0.025	0.017	67.312	0.000	0.000	0.000	0.000	0.000	0.000
688	A	688	GLY	0	0.012	0.011	69.441	0.000	0.000	0.000	0.000	0.000	0.000
689	A	689	ASP	-1	-0.885	-0.951	68.454	-0.014	-0.014	0.000	0.000	0.000	0.000
690	A	690	ALA	0	0.029	0.027	67.005	0.000	0.000	0.000	0.000	0.000	0.000
691	A	691	SER	0	-0.069	-0.064	68.650	0.000	0.000	0.000	0.000	0.000	0.000
692	A	692	LEU	0	-0.031	-0.015	72.193	0.000	0.000	0.000	0.000	0.000	0.000
693	A	693	GLN	0	-0.043	-0.019	66.112	0.000	0.000	0.000	0.000	0.000	0.000
694	A	694	ARG	1	0.910	0.979	65.301	0.016	0.016	0.000	0.000	0.000	0.000
695	A	695	PHE	0	-0.040	-0.014	72.047	0.000	0.000	0.000	0.000	0.000	0.000
696	A	696	ASN	0	0.022	0.033	74.619	0.001	0.001	0.000	0.000	0.000	0.000
697	A	697	PHE	0	0.053	-0.012	76.352	0.000	0.000	0.000	0.000	0.000	0.000
698	A	698	LYS	1	0.934	0.970	78.842	0.010	0.010	0.000	0.000	0.000	0.000
699	A	699	LEU	0	0.038	0.010	73.220	0.000	0.000	0.000	0.000	0.000	0.000
700	A	700	ALA	0	0.016	0.022	75.043	0.000	0.000	0.000	0.000	0.000	0.000
701	A	701	ILE	0	-0.046	-0.018	76.050	0.000	0.000	0.000	0.000	0.000	0.000
702	A	702	GLU	-1	-0.856	-0.905	77.189	-0.010	-0.010	0.000	0.000	0.000	0.000
703	A	703	ALA	0	0.062	0.039	73.090	0.000	0.000	0.000	0.000	0.000	0.000
704	A	704	PHE	0	0.034	-0.010	72.261	0.000	0.000	0.000	0.000	0.000	0.000
705	A	705	THR	0	-0.094	-0.055	75.957	0.000	0.000	0.000	0.000	0.000	0.000
706	A	706	ASN	0	-0.034	-0.026	75.262	0.000	0.000	0.000	0.000	0.000	0.000
707	A	707	ALA	0	-0.030	-0.007	72.818	0.000	0.000	0.000	0.000	0.000	0.000
708	A	708	HIS	0	-0.043	-0.016	74.447	0.000	0.000	0.000	0.000	0.000	0.000
709	A	709	ASP	-1	-0.835	-0.893	73.614	-0.012	-0.012	0.000	0.000	0.000	0.000
710	A	710	LEU	0	-0.003	-0.031	75.970	0.000	0.000	0.000	0.000	0.000	0.000
711	A	711	GLU	-1	-0.867	-0.933	76.152	-0.011	-0.011	0.000	0.000	0.000	0.000
712	A	712	SER	0	-0.005	-0.013	74.099	0.000	0.000	0.000	0.000	0.000	0.000
713	A	713	LEU	0	-0.012	0.005	76.992	0.000	0.000	0.000	0.000	0.000	0.000
714	A	714	PHE	0	0.001	-0.007	79.809	0.000	0.000	0.000	0.000	0.000	0.000
715	A	715	LEU	0	0.009	0.036	76.874	0.000	0.000	0.000	0.000	0.000	0.000
716	A	716	LEU	0	0.012	0.023	77.613	0.000	0.000	0.000	0.000	0.000	0.000
717	A	717	HIS	0	0.031	0.008	81.705	0.000	0.000	0.000	0.000	0.000	0.000
718	A	718	SER	0	-0.059	-0.046	83.860	0.000	0.000	0.000	0.000	0.000	0.000
719	A	719	SER	0	-0.019	-0.010	82.656	0.000	0.000	0.000	0.000	0.000	0.000
720	A	720	PHE	0	-0.081	-0.051	81.644	0.000	0.000	0.000	0.000	0.000	0.000
721	A	721	ASN	0	-0.044	-0.012	86.843	0.000	0.000	0.000	0.000	0.000	0.000
722	A	722	ASN	0	0.023	0.024	87.670	0.000	0.000	0.000	0.000	0.000	0.000
723	A	723	LYS	1	0.917	0.943	89.508	0.007	0.007	0.000	0.000	0.000	0.000
724	A	724	GLU	-1	-0.948	-0.980	90.303	-0.008	-0.008	0.000	0.000	0.000	0.000
725	A	725	GLY	0	0.061	0.033	87.297	0.000	0.000	0.000	0.000	0.000	0.000
726	A	726	LEU	0	-0.040	-0.030	86.471	0.000	0.000	0.000	0.000	0.000	0.000
727	A	727	VAL	0	0.008	-0.001	88.420	0.000	0.000	0.000	0.000	0.000	0.000
728	A	728	THR	0	-0.027	-0.001	86.263	0.000	0.000	0.000	0.000	0.000	0.000
729	A	729	LEU	0	0.042	0.030	82.259	0.000	0.000	0.000	0.000	0.000	0.000
730	A	730	ALA	0	-0.026	-0.020	85.458	0.000	0.000	0.000	0.000	0.000	0.000
731	A	731	LYS	1	0.937	0.963	87.723	0.007	0.007	0.000	0.000	0.000	0.000
732	A	732	ASP	-1	-0.843	-0.910	83.284	-0.008	-0.008	0.000	0.000	0.000	0.000
733	A	733	ALA	0	-0.044	-0.030	83.118	0.000	0.000	0.000	0.000	0.000	0.000
734	A	734	GLU	-1	-0.846	-0.922	84.182	-0.007	-0.007	0.000	0.000	0.000	0.000
735	A	735	THR	0	-0.061	-0.013	83.910	0.000	0.000	0.000	0.000	0.000	0.000
736	A	736	THR	0	-0.061	-0.032	80.186	0.000	0.000	0.000	0.000	0.000	0.000
737	A	737	GLY	0	0.013	0.012	81.202	0.000	0.000	0.000	0.000	0.000	0.000
738	A	738	LYS	1	0.867	0.949	76.954	0.010	0.010	0.000	0.000	0.000	0.000
739	A	739	PHE	0	0.063	0.006	82.921	0.000	0.000	0.000	0.000	0.000	0.000
740	A	740	ASN	0	-0.011	-0.011	84.087	0.000	0.000	0.000	0.000	0.000	0.000
741	A	741	LEU	0	-0.002	0.004	81.222	0.000	0.000	0.000	0.000	0.000	0.000
742	A	742	ALA	0	0.059	0.029	84.491	0.000	0.000	0.000	0.000	0.000	0.000
743	A	743	PHE	0	-0.001	0.004	87.428	0.000	0.000	0.000	0.000	0.000	0.000
744	A	744	ASN	0	0.015	-0.002	85.086	0.000	0.000	0.000	0.000	0.000	0.000
745	A	745	ALA	0	0.011	0.020	86.569	0.000	0.000	0.000	0.000	0.000	0.000
746	A	746	TYR	0	-0.044	-0.043	88.357	0.000	0.000	0.000	0.000	0.000	0.000
747	A	747	TRP	0	-0.044	-0.030	91.370	0.000	0.000	0.000	0.000	0.000	0.000
748	A	748	ILE	0	0.002	0.008	87.485	0.000	0.000	0.000	0.000	0.000	0.000
749	A	749	ALA	0	-0.006	0.015	91.631	0.000	0.000	0.000	0.000	0.000	0.000
750	A	750	GLY	0	0.009	0.006	93.062	0.000	0.000	0.000	0.000	0.000	0.000
751	A	751	ASP	-1	-0.931	-0.955	94.923	-0.007	-0.007	0.000	0.000	0.000	0.000
752	A	752	ILE	0	0.013	-0.015	96.411	0.000	0.000	0.000	0.000	0.000	0.000
753	A	753	GLN	0	0.015	0.001	98.367	0.000	0.000	0.000	0.000	0.000	0.000
754	A	754	GLY	0	0.071	0.045	95.640	0.000	0.000	0.000	0.000	0.000	0.000
755	A	755	ALA	0	0.001	0.004	94.141	0.000	0.000	0.000	0.000	0.000	0.000
756	A	756	LYS	1	0.871	0.949	95.165	0.006	0.006	0.000	0.000	0.000	0.000
757	A	757	ASP	-1	-0.892	-0.962	97.258	-0.006	-0.006	0.000	0.000	0.000	0.000
758	A	758	LEU	0	-0.026	0.001	89.847	0.000	0.000	0.000	0.000	0.000	0.000
759	A	759	LEU	0	-0.012	-0.009	93.322	0.000	0.000	0.000	0.000	0.000	0.000
760	A	760	ILE	0	-0.030	-0.025	95.348	0.000	0.000	0.000	0.000	0.000	0.000
761	A	761	LYS	1	0.799	0.886	93.047	0.007	0.007	0.000	0.000	0.000	0.000
762	A	762	SER	0	-0.028	-0.012	91.943	0.000	0.000	0.000	0.000	0.000	0.000
763	A	763	GLN	0	-0.067	-0.039	93.630	0.000	0.000	0.000	0.000	0.000	0.000
764	A	764	ARG	1	0.896	0.961	89.564	0.008	0.008	0.000	0.000	0.000	0.000
765	A	765	PHE	0	0.017	0.005	96.519	0.000	0.000	0.000	0.000	0.000	0.000
766	A	766	SER	0	0.035	0.016	99.023	0.000	0.000	0.000	0.000	0.000	0.000
767	A	767	GLU	-1	-0.881	-0.949	94.194	-0.008	-0.008	0.000	0.000	0.000	0.000
768	A	768	ALA	0	0.021	0.022	98.461	0.000	0.000	0.000	0.000	0.000	0.000
769	A	769	ALA	0	-0.008	-0.005	99.884	0.000	0.000	0.000	0.000	0.000	0.000
770	A	770	PHE	0	-0.012	0.001	99.096	0.000	0.000	0.000	0.000	0.000	0.000
771	A	771	LEU	0	0.014	0.015	97.289	0.000	0.000	0.000	0.000	0.000	0.000
772	A	772	GLY	0	0.051	0.013	100.595	0.000	0.000	0.000	0.000	0.000	0.000
773	A	773	SER	0	-0.049	-0.011	103.829	0.000	0.000	0.000	0.000	0.000	0.000
774	A	774	THR	0	-0.039	-0.021	100.851	0.000	0.000	0.000	0.000	0.000	0.000
775	A	775	TYR	0	-0.063	-0.046	97.530	0.000	0.000	0.000	0.000	0.000	0.000
776	A	776	GLY	0	-0.009	0.008	103.604	0.000	0.000	0.000	0.000	0.000	0.000
777	A	777	LEU	0	-0.011	-0.007	102.568	0.000	0.000	0.000	0.000	0.000	0.000
778	A	778	GLY	0	0.007	0.011	106.951	0.000	0.000	0.000	0.000	0.000	0.000
779	A	779	ASP	-1	-0.874	-0.954	110.173	-0.005	-0.005	0.000	0.000	0.000	0.000
780	A	780	ASN	0	-0.064	-0.039	112.236	0.000	0.000	0.000	0.000	0.000	0.000
781	A	781	GLU	-1	-0.835	-0.922	105.597	-0.006	-0.006	0.000	0.000	0.000	0.000
782	A	782	VAL	0	0.040	0.033	106.876	0.000	0.000	0.000	0.000	0.000	0.000
783	A	783	ASN	0	0.071	0.030	108.282	0.000	0.000	0.000	0.000	0.000	0.000
784	A	784	ASP	-1	-0.924	-0.947	106.787	-0.005	-0.005	0.000	0.000	0.000	0.000
785	A	785	ILE	0	-0.022	-0.022	102.900	0.000	0.000	0.000	0.000	0.000	0.000
786	A	786	VAL	0	-0.007	-0.017	105.511	0.000	0.000	0.000	0.000	0.000	0.000
787	A	787	THR	0	-0.002	0.009	107.657	0.000	0.000	0.000	0.000	0.000	0.000
788	A	788	LYS	1	0.906	0.963	103.036	0.006	0.006	0.000	0.000	0.000	0.000
789	A	789	TRP	0	0.004	-0.001	103.062	0.000	0.000	0.000	0.000	0.000	0.000
790	A	790	LYS	1	0.908	0.958	104.520	0.005	0.005	0.000	0.000	0.000	0.000
791	A	791	GLU	-1	-0.908	-0.954	106.313	-0.005	-0.005	0.000	0.000	0.000	0.000
792	A	792	ASN	0	0.002	-0.011	99.620	0.000	0.000	0.000	0.000	0.000	0.000
793	A	793	LEU	0	0.006	0.006	102.334	0.000	0.000	0.000	0.000	0.000	0.000
794	A	794	ILE	0	-0.001	0.011	104.017	0.000	0.000	0.000	0.000	0.000	0.000
795	A	795	LEU	0	-0.050	-0.018	101.864	0.000	0.000	0.000	0.000	0.000	0.000
796	A	796	ASN	0	-0.088	-0.043	98.487	0.000	0.000	0.000	0.000	0.000	0.000
797	A	797	GLY	0	-0.009	0.002	101.514	0.000	0.000	0.000	0.000	0.000	0.000
798	A	798	LYS	1	0.900	0.948	98.689	0.006	0.006	0.000	0.000	0.000	0.000
799	A	799	ASN	0	0.070	0.010	105.366	0.000	0.000	0.000	0.000	0.000	0.000
800	A	800	THR	0	0.060	0.029	107.625	0.000	0.000	0.000	0.000	0.000	0.000
801	A	801	VAL	0	-0.028	-0.019	104.410	0.000	0.000	0.000	0.000	0.000	0.000
802	A	802	SER	0	-0.026	-0.007	107.673	0.000	0.000	0.000	0.000	0.000	0.000
803	A	803	GLU	-1	-0.922	-0.963	108.711	-0.005	-0.005	0.000	0.000	0.000	0.000
804	A	804	ARG	1	0.854	0.930	108.398	0.006	0.006	0.000	0.000	0.000	0.000
805	A	805	VAL	0	-0.040	-0.007	107.609	0.000	0.000	0.000	0.000	0.000	0.000
806	A	806	CYS	0	-0.035	-0.019	109.869	0.000	0.000	0.000	0.000	0.000	0.000
807	A	807	GLY	0	0.047	0.028	110.548	0.000	0.000	0.000	0.000	0.000	0.000
808	A	808	ALA	0	-0.030	-0.024	111.399	0.000	0.000	0.000	0.000	0.000	0.000
809	A	809	GLU	-1	-0.873	-0.942	112.355	-0.005	-0.005	0.000	0.000	0.000	0.000
810	A	810	GLY	0	-0.077	-0.027	113.447	0.000	0.000	0.000	0.000	0.000	0.000
811	A	811	LEU	0	-0.054	-0.035	108.153	0.000	0.000	0.000	0.000	0.000	0.000
812	A	812	PRO	0	-0.052	-0.021	111.335	0.000	0.000	0.000	0.000	0.000	0.000
813	A	813	NME	0	0.042	0.029	112.984	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:1:ACE )