FMO DATABASE

FMODB ID: YQKY2

Calculation Name: 2WPG-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P5I2

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	634
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-14388162.104274
FMO2-HF: Nuclear repulsion	14147178.43253
FMO2-HF: Total energy	-240983.671744
FMO2-MP2: Total energy	-241692.181098

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
-1.426	-0.179	-0.006	-0.589	-0.654	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	PRO	0	0.014	0.009	3.813	0.553	1.708	-0.007	-0.530	-0.619	-0.002
4	A	7	ILE	0	0.015	0.002	6.977	0.394	0.394	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.872	-0.925	4.165	-1.566	-1.474	0.001	-0.059	-0.035	0.000
6	A	9	ALA	0	0.044	0.008	7.277	0.171	0.171	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.017	-0.014	8.917	0.050	0.050	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.017	0.008	7.624	0.075	0.075	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.016	0.025	9.651	0.034	0.034	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.844	0.920	12.392	0.085	0.085	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.036	-0.023	12.163	0.028	0.028	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.007	0.000	12.813	0.005	0.005	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.023	0.019	15.123	0.020	0.020	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.025	-0.033	17.228	0.018	0.018	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.059	-0.018	16.340	0.016	0.016	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.022	0.002	18.423	0.007	0.007	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.068	-0.029	21.659	0.006	0.006	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.831	-0.903	23.536	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	PRO	0	-0.018	-0.017	23.047	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.075	-0.056	25.559	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.049	-0.022	28.323	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.046	0.032	24.010	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.030	-0.017	24.905	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.039	0.017	25.942	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.042	0.013	23.565	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.007	-0.008	19.604	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.017	0.025	21.838	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.894	0.953	24.045	0.048	0.048	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.030	0.010	15.995	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.819	-0.908	18.903	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.096	-0.040	20.522	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	HIS	0	0.043	0.009	23.051	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.013	0.019	17.759	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.006	-0.001	17.775	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.909	0.968	18.837	0.079	0.079	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.001	0.006	19.696	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.012	-0.030	14.321	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.942	-0.956	17.497	-0.201	-0.201	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.019	0.008	19.104	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.015	-0.019	18.254	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.033	0.000	16.140	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.028	-0.011	17.751	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.093	-0.036	21.116	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.043	-0.050	19.156	0.008	0.008	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.014	0.018	16.183	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.961	-0.974	15.592	-0.366	-0.366	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.051	-0.016	17.838	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.005	-0.017	17.107	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.891	-0.948	16.514	-0.298	-0.298	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.008	0.004	13.467	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.007	-0.016	9.055	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.032	-0.024	11.854	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	56	TRP	0	0.006	0.020	13.745	0.037	0.037	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.030	0.010	12.767	0.034	0.034	0.000	0.000	0.000	0.000
55	A	58	PRO	0	0.012	-0.004	10.946	0.056	0.056	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.015	-0.012	13.761	0.080	0.080	0.000	0.000	0.000	0.000
57	A	60	TRP	0	0.018	0.032	16.617	0.033	0.033	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.017	0.003	14.692	0.030	0.030	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.023	-0.015	16.860	0.020	0.020	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.009	0.004	18.810	0.024	0.024	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.018	0.017	21.190	0.017	0.017	0.000	0.000	0.000	0.000
62	A	65	GLY	0	-0.001	-0.013	21.400	0.015	0.015	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.019	-0.014	22.547	0.015	0.015	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.023	0.013	24.772	0.011	0.011	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.014	-0.011	25.316	0.008	0.008	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.005	-0.002	26.195	0.008	0.008	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.027	-0.013	27.988	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.810	0.902	30.563	0.053	0.053	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.029	0.013	32.483	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.038	0.016	35.904	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.026	-0.019	37.186	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.007	-0.002	36.075	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.883	0.950	29.719	0.035	0.035	0.000	0.000	0.000	0.000
74	A	77	HIS	0	0.037	0.025	34.854	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.011	-0.001	37.961	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.787	-0.862	32.644	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.956	-0.973	33.439	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.117	-0.059	35.541	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.856	0.928	38.010	0.034	0.034	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.014	0.013	37.557	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.010	-0.016	35.353	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.037	0.019	37.815	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	TRP	0	-0.024	-0.005	38.242	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.018	-0.014	38.455	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.023	0.001	43.398	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.019	-0.004	45.407	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.072	0.035	47.779	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.920	-0.963	49.823	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	92	MET	0	-0.083	-0.011	45.231	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.033	0.006	49.782	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.018	-0.002	49.953	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	TYR	0	-0.078	-0.049	50.327	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.007	0.002	49.286	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.021	-0.004	50.752	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	TYR	0	0.073	0.053	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.029	0.014	48.868	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.852	-0.937	52.013	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.830	0.919	54.894	0.027	0.027	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.060	0.034	54.439	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.042	-0.034	55.547	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.011	0.025	56.503	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.025	0.004	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.048	0.019	46.265	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.908	0.945	50.656	0.024	0.024	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.042	0.036	52.939	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.012	-0.021	50.862	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.002	-0.006	51.319	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.975	-0.984	52.921	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.879	0.956	55.920	0.021	0.021	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.034	0.018	51.881	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	PRO	0	-0.056	-0.035	54.891	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.031	-0.032	57.894	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.043	0.025	52.482	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.012	-0.008	54.622	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.864	-0.930	55.829	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.025	-0.003	56.837	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	GLY	0	-0.022	-0.017	56.010	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.047	-0.011	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.910	0.949	45.786	0.026	0.026	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.012	0.027	42.265	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.009	-0.001	46.921	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.042	-0.018	45.129	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.037	-0.024	46.277	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.010	-0.012	45.975	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.002	0.008	44.704	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.007	-0.002	42.617	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.019	-0.001	38.973	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.893	0.937	40.252	0.051	0.051	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.004	0.015	42.489	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.844	0.925	44.786	0.046	0.046	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.016	-0.004	45.820	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.045	-0.020	48.786	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.928	-0.958	50.946	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.006	-0.016	46.882	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.819	-0.907	46.560	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.000	0.002	48.172	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.006	0.006	47.030	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.038	-0.021	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.037	-0.002	42.773	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.039	0.017	39.065	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.029	-0.047	39.803	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.869	-0.953	37.087	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	146	TYR	0	-0.024	-0.025	34.387	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.046	0.029	36.058	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.011	0.011	36.880	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.032	-0.003	40.476	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.820	-0.929	43.830	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.005	0.004	45.766	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.045	-0.019	48.449	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.023	-0.008	48.367	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.006	0.003	49.199	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.010	0.002	45.717	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ASN	0	0.085	0.003	39.155	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.892	-0.935	43.007	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.890	-0.952	44.827	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.013	0.014	41.193	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.014	0.012	40.891	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.042	-0.020	43.529	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.002	-0.004	46.996	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	THR	0	0.045	0.013	42.323	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.039	-0.015	45.099	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.890	0.950	45.995	0.022	0.022	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.016	-0.005	46.344	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.987	1.009	41.805	0.032	0.032	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.070	-0.020	46.421	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.079	-0.033	49.495	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.029	-0.013	47.468	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.053	-0.032	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.053	-0.054	42.840	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.027	-0.009	42.755	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	CYM	-1	-0.770	-0.808	41.865	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.048	0.001	40.262	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.735	-0.851	40.226	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	177	PHE	0	-0.039	-0.014	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.033	0.004	37.551	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.001	0.004	32.145	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	180	ASN	0	0.007	-0.002	33.953	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.050	0.035	35.703	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	182	THR	0	0.000	0.030	35.166	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.011	-0.007	38.230	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.901	-0.949	39.689	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.831	-0.929	41.283	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	186	HIS	0	0.037	0.032	33.781	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.018	0.011	34.980	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	TRP	0	-0.013	-0.018	30.539	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.035	0.025	33.834	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	GLN	0	-0.013	-0.018	36.752	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.001	0.008	32.934	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.017	0.004	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.820	0.898	35.005	0.056	0.056	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.022	0.003	36.644	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.038	-0.017	35.728	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.889	-0.946	29.651	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.030	-0.015	28.187	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.958	1.003	24.718	0.127	0.127	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.006	-0.005	27.698	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	200	LEU	0	0.015	0.001	30.403	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.885	-0.929	27.275	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.118	-0.088	26.244	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	203	TYR	0	-0.008	-0.014	29.936	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	HIS	0	-0.036	-0.007	31.414	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	205	HIS	1	0.846	0.914	30.726	0.108	0.108	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.009	-0.013	34.679	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.035	0.017	37.051	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.889	-0.947	38.681	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.814	0.865	40.982	0.050	0.050	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.054	0.004	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.045	0.014	37.391	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	PRO	0	-0.019	-0.007	39.265	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.810	-0.888	41.483	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	214	GLN	0	-0.034	-0.021	40.758	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	TYR	0	0.003	0.004	34.708	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.801	-0.903	41.308	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.153	-0.074	43.898	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.060	-0.044	41.125	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.050	-0.012	40.006	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.015	-0.006	43.938	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.007	-0.012	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	VAL	0	0.050	0.034	45.148	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.002	0.015	47.441	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.020	-0.001	50.865	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.018	-0.017	52.875	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.029	-0.011	53.234	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.029	-0.018	49.127	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	PRO	0	-0.021	0.018	49.376	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	GLY	0	0.008	0.002	47.966	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ASN	0	0.008	0.009	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	PHE	0	-0.020	-0.008	38.546	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.026	0.005	42.748	0.004	0.004	0.000	0.000	0.000	0.000
230	A	233	TRP	0	-0.092	-0.022	42.769	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.007	0.009	41.517	0.003	0.003	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.880	-0.953	43.250	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.933	-0.960	41.756	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	237	THR	0	0.028	0.009	38.371	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.882	0.939	39.835	0.047	0.047	0.000	0.000	0.000	0.000
236	A	239	GLN	0	0.018	0.009	36.061	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	240	TRP	0	-0.002	-0.001	40.114	0.004	0.004	0.000	0.000	0.000	0.000
238	A	241	MET	0	0.008	0.001	35.813	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	242	TRP	0	0.026	-0.008	35.979	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.058	-0.029	39.127	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.045	-0.039	39.712	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.013	-0.005	40.949	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	TYR	0	0.020	0.013	44.993	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.030	0.010	44.723	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	TYR	0	-0.020	-0.008	44.388	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.066	-0.060	41.779	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	TRP	0	0.004	0.008	36.900	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.741	-0.858	36.089	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.013	-0.022	31.539	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	ASN	0	0.003	0.006	28.828	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	254	TRP	0	0.030	-0.002	27.712	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	255	SER	0	-0.059	-0.030	25.984	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	256	ASN	0	-0.014	-0.012	23.632	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.067	0.027	19.484	0.011	0.011	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.012	-0.009	22.041	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.020	0.024	23.268	0.012	0.012	0.000	0.000	0.000	0.000
257	A	260	PHE	0	-0.003	0.005	22.894	0.008	0.008	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.022	-0.034	23.013	0.007	0.007	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.828	-0.901	23.793	-0.106	-0.106	0.000	0.000	0.000	0.000
260	A	263	MET	0	-0.027	0.004	26.954	0.012	0.012	0.000	0.000	0.000	0.000
261	A	264	ALA	0	-0.004	-0.002	25.330	0.009	0.009	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.038	-0.019	23.990	0.007	0.007	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.073	0.041	27.798	0.009	0.009	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.038	-0.002	29.167	0.008	0.008	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.024	-0.029	26.452	0.007	0.007	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.946	-0.971	30.136	-0.072	-0.072	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.021	0.011	32.727	0.007	0.007	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.007	0.008	33.107	0.005	0.005	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.017	-0.022	31.045	0.006	0.006	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.037	-0.009	35.097	0.005	0.005	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.057	-0.041	37.886	0.003	0.003	0.000	0.000	0.000	0.000
272	A	275	VAL	0	-0.036	0.001	37.781	0.002	0.002	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.812	-0.899	37.647	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	277	ALA	0	-0.039	-0.014	38.435	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	278	PHE	0	0.058	0.023	34.854	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.881	0.935	38.078	0.046	0.046	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.024	-0.015	34.061	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.746	-0.901	37.674	-0.054	-0.054	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.033	-0.030	38.269	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	283	THR	0	0.037	0.005	35.379	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	ALA	0	-0.011	0.005	35.798	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	285	TYR	0	0.057	0.020	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.008	0.031	31.762	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	287	TRP	0	-0.010	-0.001	25.665	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.859	0.915	32.180	0.090	0.090	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.788	0.860	29.416	0.100	0.100	0.000	0.000	0.000	0.000
287	A	290	PRO	0	-0.002	-0.001	32.946	0.007	0.007	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.025	0.016	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	292	THR	0	-0.037	-0.015	36.437	0.003	0.003	0.000	0.000	0.000	0.000
290	A	293	ASN	0	0.049	0.018	39.248	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	294	CYS	0	-0.081	-0.013	36.793	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	MET	0	0.043	0.029	37.755	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	ASN	0	-0.059	-0.036	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	297	GLN	0	0.017	0.019	32.957	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	298	PRO	0	0.018	-0.001	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.721	-0.850	27.443	-0.117	-0.117	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.015	0.015	29.056	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	HIS	1	0.823	0.882	31.342	0.077	0.077	0.000	0.000	0.000	0.000
299	A	302	THR	0	0.016	0.018	24.875	0.004	0.004	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.034	0.026	26.573	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.006	0.000	27.839	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	VAL	0	-0.020	-0.009	25.583	0.003	0.003	0.000	0.000	0.000	0.000
303	A	306	ALA	0	-0.021	-0.001	23.772	0.000	0.000	0.000	0.000	0.000	0.000
304	A	307	LEU	0	0.017	-0.005	25.248	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.850	0.921	27.764	0.072	0.072	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.012	-0.006	23.996	0.005	0.005	0.000	0.000	0.000	0.000
307	A	310	VAL	0	0.017	0.006	23.461	0.001	0.001	0.000	0.000	0.000	0.000
308	A	311	ALA	0	0.004	0.007	25.499	0.006	0.006	0.000	0.000	0.000	0.000
309	A	312	ASP	-1	-0.846	-0.930	26.998	-0.068	-0.068	0.000	0.000	0.000	0.000
310	A	313	ILE	0	-0.073	-0.035	21.576	0.006	0.006	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.023	-0.019	25.127	0.008	0.008	0.000	0.000	0.000	0.000
312	A	315	ALA	0	-0.039	-0.014	27.470	0.007	0.007	0.000	0.000	0.000	0.000
313	A	316	PRO	0	0.008	0.009	29.851	0.000	0.000	0.000	0.000	0.000	0.000
314	A	317	SER	0	-0.091	-0.052	32.071	0.002	0.002	0.000	0.000	0.000	0.000
315	A	318	VAL	0	-0.018	-0.002	33.608	0.002	0.002	0.000	0.000	0.000	0.000
316	A	319	VAL	0	-0.080	-0.034	35.216	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	320	MET	0	0.003	-0.009	31.632	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	LYS	1	0.720	0.771	35.992	0.046	0.046	0.000	0.000	0.000	0.000
319	A	322	ALA	0	0.015	0.005	38.317	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.911	-0.954	39.428	-0.050	-0.050	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.025	-0.016	40.862	0.002	0.002	0.000	0.000	0.000	0.000
322	A	325	ILE	0	-0.016	0.004	42.747	0.002	0.002	0.000	0.000	0.000	0.000
323	A	326	VAL	0	-0.016	-0.005	43.635	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	PRO	0	0.026	0.014	46.820	0.002	0.002	0.000	0.000	0.000	0.000
325	A	328	MET	0	-0.009	0.019	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	329	ALA	0	-0.003	-0.007	45.670	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.929	-0.986	43.103	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.003	-0.005	41.590	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	332	PRO	0	-0.034	-0.009	40.190	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	333	PRO	0	-0.007	-0.006	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	334	TYR	0	0.023	0.003	35.410	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	335	PHE	0	-0.004	0.012	35.784	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	336	GLY	0	0.037	0.035	33.099	0.000	0.000	0.000	0.000	0.000	0.000
334	A	337	SER	0	-0.019	-0.030	32.337	0.006	0.006	0.000	0.000	0.000	0.000
335	A	338	GLY	0	0.012	0.002	31.225	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	339	VAL	0	-0.005	-0.012	26.201	0.004	0.004	0.000	0.000	0.000	0.000
337	A	340	GLN	0	0.080	0.028	25.067	0.004	0.004	0.000	0.000	0.000	0.000
338	A	341	ARG	1	0.902	0.979	29.765	0.048	0.048	0.000	0.000	0.000	0.000
339	A	342	GLY	0	-0.022	-0.011	32.822	0.002	0.002	0.000	0.000	0.000	0.000
340	A	343	HIS	0	-0.102	-0.050	28.790	0.003	0.003	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.724	-0.862	29.785	-0.088	-0.088	0.000	0.000	0.000	0.000
342	A	345	CYS	0	-0.045	0.004	32.200	0.000	0.000	0.000	0.000	0.000	0.000
343	A	346	HIS	0	0.022	0.031	33.890	0.002	0.002	0.000	0.000	0.000	0.000
344	A	347	LEU	0	-0.028	-0.016	37.739	0.004	0.004	0.000	0.000	0.000	0.000
345	A	348	ALA	0	0.057	0.031	40.185	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	349	TYR	0	0.062	0.022	42.595	0.002	0.002	0.000	0.000	0.000	0.000
347	A	350	HIS	0	0.022	0.004	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	351	SER	0	0.063	0.020	48.403	0.002	0.002	0.000	0.000	0.000	0.000
349	A	352	THR	0	0.052	0.046	50.328	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	LEU	0	0.019	0.008	52.086	0.001	0.001	0.000	0.000	0.000	0.000
351	A	354	MET	0	-0.043	0.008	53.310	0.002	0.002	0.000	0.000	0.000	0.000
352	A	355	ALA	0	0.040	0.005	54.701	0.001	0.001	0.000	0.000	0.000	0.000
353	A	356	ALA	0	0.023	-0.001	56.296	0.001	0.001	0.000	0.000	0.000	0.000
354	A	357	GLY	0	0.018	0.017	57.983	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	TRP	0	-0.009	-0.018	58.407	0.002	0.002	0.000	0.000	0.000	0.000
356	A	359	SER	0	0.012	0.013	60.014	0.001	0.001	0.000	0.000	0.000	0.000
357	A	360	ALA	0	-0.012	0.010	62.140	0.001	0.001	0.000	0.000	0.000	0.000
358	A	361	LEU	0	-0.032	-0.014	63.994	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	ALA	0	-0.042	-0.016	65.528	0.001	0.001	0.000	0.000	0.000	0.000
360	A	363	LEU	0	-0.024	-0.019	64.847	0.001	0.001	0.000	0.000	0.000	0.000
361	A	364	GLN	0	-0.024	-0.003	68.255	0.001	0.001	0.000	0.000	0.000	0.000
362	A	365	ARG	1	0.768	0.868	64.690	0.021	0.021	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.012	0.010	64.276	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	367	ASP	-1	-0.817	-0.927	62.977	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	368	ILE	0	0.033	0.026	59.800	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	369	LEU	0	-0.013	-0.004	58.265	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	370	GLN	0	-0.041	-0.028	58.115	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	ASP	-1	-0.860	-0.936	57.415	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	372	VAL	0	0.023	0.011	53.368	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	373	ILE	0	-0.042	-0.031	53.481	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.069	-0.031	53.392	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	HIS	0	-0.052	-0.015	51.829	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	SER	0	-0.034	-0.015	49.445	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	377	PRO	0	-0.018	-0.005	44.567	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	PRO	0	-0.013	-0.007	43.748	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	LEU	0	0.018	0.017	42.654	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	380	PRO	0	-0.086	-0.042	37.827	0.002	0.002	0.000	0.000	0.000	0.000
378	A	381	PRO	0	0.037	0.002	37.447	0.001	0.001	0.000	0.000	0.000	0.000
379	A	382	ASN	0	-0.021	-0.015	35.544	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	383	CYS	0	0.011	0.024	37.834	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	384	ALA	0	-0.026	-0.020	40.223	0.003	0.003	0.000	0.000	0.000	0.000
382	A	385	TRP	0	0.040	0.016	43.262	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.011	0.015	43.679	0.001	0.001	0.000	0.000	0.000	0.000
384	A	387	SER	0	-0.010	-0.012	47.375	0.000	0.000	0.000	0.000	0.000	0.000
385	A	388	TYR	0	0.002	-0.023	49.831	0.001	0.001	0.000	0.000	0.000	0.000
386	A	389	VAL	0	0.045	0.040	53.240	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	ARG	1	0.841	0.921	55.761	0.029	0.029	0.000	0.000	0.000	0.000
388	A	391	CYS	0	-0.004	0.001	51.157	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	392	HIS	0	0.087	0.052	48.227	0.002	0.002	0.000	0.000	0.000	0.000
390	A	393	ASP	-1	-0.811	-0.895	49.924	-0.038	-0.038	0.000	0.000	0.000	0.000
391	A	394	ASP	-1	-0.883	-0.948	53.334	-0.032	-0.032	0.000	0.000	0.000	0.000
392	A	395	ILE	0	-0.056	-0.030	54.399	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	396	GLY	0	0.069	0.042	53.420	0.000	0.000	0.000	0.000	0.000	0.000
394	A	397	TRP	0	-0.012	-0.045	54.341	0.000	0.000	0.000	0.000	0.000	0.000
395	A	398	ASN	0	0.027	0.008	50.270	0.001	0.001	0.000	0.000	0.000	0.000
396	A	399	VAL	0	-0.016	0.004	49.949	0.000	0.000	0.000	0.000	0.000	0.000
397	A	400	LEU	0	-0.001	0.001	52.102	0.000	0.000	0.000	0.000	0.000	0.000
398	A	401	GLN	0	-0.047	-0.024	53.938	0.001	0.001	0.000	0.000	0.000	0.000
399	A	402	HIS	0	-0.031	-0.019	52.746	0.000	0.000	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.791	-0.919	53.701	-0.030	-0.030	0.000	0.000	0.000	0.000
401	A	404	ALA	0	-0.052	-0.010	57.229	0.001	0.001	0.000	0.000	0.000	0.000
402	A	405	ALA	0	-0.019	-0.009	58.279	0.001	0.001	0.000	0.000	0.000	0.000
403	A	406	GLY	0	0.003	0.014	59.839	0.001	0.001	0.000	0.000	0.000	0.000
404	A	407	THR	0	-0.036	-0.044	58.395	0.000	0.000	0.000	0.000	0.000	0.000
405	A	408	ALA	0	-0.034	-0.028	61.441	0.001	0.001	0.000	0.000	0.000	0.000
406	A	409	ALA	0	-0.030	-0.014	62.305	0.001	0.001	0.000	0.000	0.000	0.000
407	A	410	GLN	0	0.001	0.011	60.602	0.000	0.000	0.000	0.000	0.000	0.000
408	A	411	PRO	0	0.033	0.035	63.490	0.000	0.000	0.000	0.000	0.000	0.000
409	A	412	PRO	0	0.053	0.038	63.154	0.000	0.000	0.000	0.000	0.000	0.000
410	A	413	PHE	0	-0.012	-0.006	59.402	0.001	0.001	0.000	0.000	0.000	0.000
411	A	414	SER	0	0.023	0.020	63.303	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	415	LEU	0	0.088	0.028	57.949	0.000	0.000	0.000	0.000	0.000	0.000
413	A	416	ARG	1	0.887	0.940	61.138	0.026	0.026	0.000	0.000	0.000	0.000
414	A	417	GLU	-1	-0.929	-0.961	64.369	-0.020	-0.020	0.000	0.000	0.000	0.000
415	A	418	VAL	0	0.011	0.011	62.478	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	ALA	0	0.015	0.005	62.120	0.000	0.000	0.000	0.000	0.000	0.000
417	A	420	GLN	0	-0.013	-0.021	63.939	0.001	0.001	0.000	0.000	0.000	0.000
418	A	421	PHE	0	-0.004	0.016	67.442	0.001	0.001	0.000	0.000	0.000	0.000
419	A	422	TYR	0	-0.011	-0.043	64.020	0.001	0.001	0.000	0.000	0.000	0.000
420	A	423	ALA	0	-0.030	-0.001	65.635	0.000	0.000	0.000	0.000	0.000	0.000
421	A	424	ASN	0	-0.048	-0.019	67.261	0.001	0.001	0.000	0.000	0.000	0.000
422	A	425	ALA	0	-0.007	-0.003	69.762	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	VAL	0	-0.023	-0.013	71.633	0.000	0.000	0.000	0.000	0.000	0.000
424	A	427	PRO	0	-0.012	-0.023	74.046	0.000	0.000	0.000	0.000	0.000	0.000
425	A	428	GLY	0	0.001	0.000	76.807	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	SER	0	-0.021	0.010	70.761	0.000	0.000	0.000	0.000	0.000	0.000
427	A	430	TYR	0	0.019	-0.002	68.865	0.000	0.000	0.000	0.000	0.000	0.000
428	A	431	ALA	0	-0.023	0.011	67.715	0.000	0.000	0.000	0.000	0.000	0.000
429	A	432	ARG	1	0.759	0.868	68.607	0.018	0.018	0.000	0.000	0.000	0.000
430	A	433	GLY	0	0.048	0.026	65.084	0.000	0.000	0.000	0.000	0.000	0.000
431	A	434	GLU	-1	-0.923	-0.969	64.019	-0.022	-0.022	0.000	0.000	0.000	0.000
432	A	435	SER	0	-0.022	-0.013	62.671	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	436	PHE	0	-0.009	0.001	54.749	0.001	0.001	0.000	0.000	0.000	0.000
434	A	437	GLN	0	-0.026	-0.013	56.647	0.000	0.000	0.000	0.000	0.000	0.000
435	A	438	SER	0	-0.002	-0.019	58.866	0.001	0.001	0.000	0.000	0.000	0.000
436	A	439	SER	0	-0.052	-0.028	54.589	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	440	GLY	0	0.041	0.017	54.135	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	441	ASP	-1	-0.870	-0.924	54.914	-0.033	-0.033	0.000	0.000	0.000	0.000
439	A	442	GLY	0	0.025	0.010	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	443	VAL	0	-0.110	-0.058	57.779	0.002	0.002	0.000	0.000	0.000	0.000
441	A	444	HIS	0	-0.031	0.001	57.756	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	445	GLY	0	0.073	0.040	57.133	0.001	0.001	0.000	0.000	0.000	0.000
443	A	446	THR	0	-0.039	-0.009	58.053	0.001	0.001	0.000	0.000	0.000	0.000
444	A	447	ASN	0	0.066	0.021	58.417	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	448	GLY	0	0.038	0.010	60.504	0.001	0.001	0.000	0.000	0.000	0.000
446	A	449	MET	0	-0.021	-0.003	60.413	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	450	SER	0	0.024	-0.016	60.155	0.000	0.000	0.000	0.000	0.000	0.000
448	A	451	ALA	0	0.030	0.016	62.716	0.001	0.001	0.000	0.000	0.000	0.000
449	A	452	ALA	0	-0.002	0.001	65.694	0.001	0.001	0.000	0.000	0.000	0.000
450	A	453	LEU	0	-0.009	0.008	61.653	0.000	0.000	0.000	0.000	0.000	0.000
451	A	454	VAL	0	-0.009	-0.007	65.130	0.000	0.000	0.000	0.000	0.000	0.000
452	A	455	GLY	0	0.027	0.007	67.762	0.001	0.001	0.000	0.000	0.000	0.000
453	A	456	VAL	0	-0.027	-0.007	69.189	0.001	0.001	0.000	0.000	0.000	0.000
454	A	457	GLN	0	-0.022	-0.017	69.856	0.000	0.000	0.000	0.000	0.000	0.000
455	A	458	ALA	0	0.032	0.024	72.256	0.000	0.000	0.000	0.000	0.000	0.000
456	A	459	ALA	0	-0.020	-0.002	74.461	0.001	0.001	0.000	0.000	0.000	0.000
457	A	460	HIS	0	0.012	0.001	72.822	0.001	0.001	0.000	0.000	0.000	0.000
458	A	461	GLU	-1	-0.861	-0.916	74.569	-0.017	-0.017	0.000	0.000	0.000	0.000
459	A	462	HIS	0	-0.050	-0.017	78.095	0.001	0.001	0.000	0.000	0.000	0.000
460	A	463	ALA	0	-0.051	-0.022	80.214	0.000	0.000	0.000	0.000	0.000	0.000
461	A	464	ASP	-1	-0.856	-0.933	79.492	-0.013	-0.013	0.000	0.000	0.000	0.000
462	A	465	ALA	0	0.035	-0.004	78.815	0.000	0.000	0.000	0.000	0.000	0.000
463	A	466	ALA	0	-0.008	-0.007	78.443	0.000	0.000	0.000	0.000	0.000	0.000
464	A	467	ALA	0	-0.057	-0.036	76.950	0.000	0.000	0.000	0.000	0.000	0.000
465	A	468	ALA	0	0.040	0.012	74.450	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	469	ALA	0	-0.017	-0.006	73.378	0.000	0.000	0.000	0.000	0.000	0.000
467	A	470	ARG	1	0.973	0.986	73.329	0.014	0.014	0.000	0.000	0.000	0.000
468	A	471	ALA	0	-0.015	0.011	70.548	0.000	0.000	0.000	0.000	0.000	0.000
469	A	472	VAL	0	0.019	-0.003	69.024	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	473	ASP	-1	-0.847	-0.913	68.241	-0.016	-0.016	0.000	0.000	0.000	0.000
471	A	474	ARG	1	0.873	0.947	67.303	0.017	0.017	0.000	0.000	0.000	0.000
472	A	475	LEU	0	-0.016	0.002	62.698	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	476	VAL	0	0.004	-0.010	63.336	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	477	LEU	0	-0.028	0.004	63.402	0.000	0.000	0.000	0.000	0.000	0.000
475	A	478	LEU	0	-0.008	-0.002	60.591	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	479	TYR	0	-0.020	-0.068	56.607	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	480	ALA	0	-0.013	-0.003	58.568	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	481	VAL	0	0.005	0.010	56.975	0.000	0.000	0.000	0.000	0.000	0.000
479	A	482	SER	0	-0.018	-0.013	54.563	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	483	LEU	0	-0.027	-0.020	54.176	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	484	ALA	0	0.022	0.019	55.446	0.000	0.000	0.000	0.000	0.000	0.000
482	A	485	MET	0	-0.008	0.011	50.742	0.000	0.000	0.000	0.000	0.000	0.000
483	A	486	PRO	0	-0.034	-0.001	47.708	0.000	0.000	0.000	0.000	0.000	0.000
484	A	487	GLY	0	0.057	-0.001	46.483	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	488	VAL	0	-0.023	0.000	45.636	0.001	0.001	0.000	0.000	0.000	0.000
486	A	489	PRO	0	-0.028	0.004	48.481	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	490	LEU	0	-0.017	-0.021	48.284	0.000	0.000	0.000	0.000	0.000	0.000
488	A	491	ILE	0	-0.015	-0.014	51.913	0.000	0.000	0.000	0.000	0.000	0.000
489	A	492	TYR	0	-0.033	-0.020	53.794	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	493	MET	0	0.020	0.013	55.188	0.001	0.001	0.000	0.000	0.000	0.000
491	A	494	GLY	0	0.030	0.007	56.940	0.000	0.000	0.000	0.000	0.000	0.000
492	A	495	ASP	-1	-0.735	-0.823	59.229	-0.023	-0.023	0.000	0.000	0.000	0.000
493	A	496	GLU	-1	-0.797	-0.877	59.613	-0.022	-0.022	0.000	0.000	0.000	0.000
494	A	497	LEU	0	-0.060	-0.041	61.996	0.001	0.001	0.000	0.000	0.000	0.000
495	A	498	ALA	0	-0.051	-0.025	64.307	0.001	0.001	0.000	0.000	0.000	0.000
496	A	499	LEU	0	-0.018	0.000	61.628	0.001	0.001	0.000	0.000	0.000	0.000
497	A	500	PRO	0	-0.010	-0.005	64.688	0.000	0.000	0.000	0.000	0.000	0.000
498	A	501	ASN	0	0.049	0.014	64.425	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	502	ASP	-1	-0.882	-0.942	63.167	-0.022	-0.022	0.000	0.000	0.000	0.000
500	A	503	THR	0	0.050	0.003	64.569	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	504	ALA	0	0.000	0.005	65.787	0.000	0.000	0.000	0.000	0.000	0.000
502	A	505	TYR	0	-0.039	-0.023	61.880	0.000	0.000	0.000	0.000	0.000	0.000
503	A	506	LEU	0	0.002	0.007	63.948	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	507	ASP	-1	-0.958	-0.966	66.327	-0.020	-0.020	0.000	0.000	0.000	0.000
505	A	508	ASP	-1	-0.881	-0.944	61.893	-0.025	-0.025	0.000	0.000	0.000	0.000
506	A	509	ALA	0	-0.065	-0.050	63.227	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	510	GLN	0	0.007	0.009	55.631	0.001	0.001	0.000	0.000	0.000	0.000
508	A	511	ARG	1	0.891	0.946	58.126	0.025	0.025	0.000	0.000	0.000	0.000
509	A	512	ARG	1	0.955	0.993	59.923	0.024	0.024	0.000	0.000	0.000	0.000
510	A	513	HIS	0	-0.049	-0.019	55.299	0.000	0.000	0.000	0.000	0.000	0.000
511	A	514	GLU	-1	-0.806	-0.864	54.856	-0.034	-0.034	0.000	0.000	0.000	0.000
512	A	515	GLY	0	0.076	0.015	58.339	0.001	0.001	0.000	0.000	0.000	0.000
513	A	516	ARG	1	0.767	0.853	50.852	0.037	0.037	0.000	0.000	0.000	0.000
514	A	517	TRP	0	-0.024	-0.027	55.306	0.000	0.000	0.000	0.000	0.000	0.000
515	A	518	LEU	0	-0.021	0.023	59.404	0.001	0.001	0.000	0.000	0.000	0.000
516	A	519	HIS	0	-0.019	-0.014	55.750	0.002	0.002	0.000	0.000	0.000	0.000
517	A	520	ARG	1	0.900	0.961	52.279	0.033	0.033	0.000	0.000	0.000	0.000
518	A	521	PRO	0	0.064	0.040	58.300	0.000	0.000	0.000	0.000	0.000	0.000
519	A	522	ALA	0	-0.021	-0.015	59.470	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	523	MET	0	-0.017	-0.019	59.362	0.001	0.001	0.000	0.000	0.000	0.000
521	A	524	ALA	0	0.017	0.025	61.327	0.000	0.000	0.000	0.000	0.000	0.000
522	A	525	TRP	0	-0.034	-0.049	58.658	0.001	0.001	0.000	0.000	0.000	0.000
523	A	526	GLU	-1	-0.880	-0.952	65.093	-0.017	-0.017	0.000	0.000	0.000	0.000
524	A	527	LEU	0	0.004	0.004	66.980	0.001	0.001	0.000	0.000	0.000	0.000
525	A	528	ALA	0	0.039	0.025	63.814	0.000	0.000	0.000	0.000	0.000	0.000
526	A	529	ALA	0	-0.080	-0.026	65.680	0.000	0.000	0.000	0.000	0.000	0.000
527	A	530	GLN	0	-0.001	-0.005	68.306	0.000	0.000	0.000	0.000	0.000	0.000
528	A	531	ARG	1	0.861	0.935	63.696	0.017	0.017	0.000	0.000	0.000	0.000
529	A	532	HIS	0	-0.055	-0.034	65.535	0.000	0.000	0.000	0.000	0.000	0.000
530	A	533	ASP	-1	-0.869	-0.911	69.991	-0.012	-0.012	0.000	0.000	0.000	0.000
531	A	534	ALA	0	0.019	-0.004	73.140	0.000	0.000	0.000	0.000	0.000	0.000
532	A	535	SER	0	-0.102	-0.048	74.185	0.000	0.000	0.000	0.000	0.000	0.000
533	A	536	THR	0	0.010	0.010	72.453	0.000	0.000	0.000	0.000	0.000	0.000
534	A	537	LEU	0	0.019	0.004	69.865	0.000	0.000	0.000	0.000	0.000	0.000
535	A	538	ALA	0	0.040	0.017	67.829	0.000	0.000	0.000	0.000	0.000	0.000
536	A	539	GLY	0	0.022	0.013	67.862	0.000	0.000	0.000	0.000	0.000	0.000
537	A	540	THR	0	-0.037	-0.016	69.479	0.000	0.000	0.000	0.000	0.000	0.000
538	A	541	VAL	0	-0.014	-0.016	64.775	0.000	0.000	0.000	0.000	0.000	0.000
539	A	542	TYR	0	0.046	0.026	61.624	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	543	THR	0	-0.037	-0.031	64.719	0.000	0.000	0.000	0.000	0.000	0.000
541	A	544	ARG	1	0.858	0.925	66.510	0.016	0.016	0.000	0.000	0.000	0.000
542	A	545	LEU	0	0.022	0.020	60.851	0.000	0.000	0.000	0.000	0.000	0.000
543	A	546	ARG	1	0.902	0.948	58.738	0.018	0.018	0.000	0.000	0.000	0.000
544	A	547	ALA	0	-0.034	0.005	62.369	0.000	0.000	0.000	0.000	0.000	0.000
545	A	548	LEU	0	0.050	0.019	60.961	0.000	0.000	0.000	0.000	0.000	0.000
546	A	549	ILE	0	-0.010	-0.002	56.650	0.000	0.000	0.000	0.000	0.000	0.000
547	A	550	ARG	1	0.923	0.965	58.085	0.015	0.015	0.000	0.000	0.000	0.000
548	A	551	LEU	0	-0.016	-0.009	59.719	0.000	0.000	0.000	0.000	0.000	0.000
549	A	552	ARG	1	0.845	0.925	50.493	0.025	0.025	0.000	0.000	0.000	0.000
550	A	553	ALA	0	-0.002	0.004	54.838	0.000	0.000	0.000	0.000	0.000	0.000
551	A	554	GLY	0	-0.030	-0.009	55.323	0.000	0.000	0.000	0.000	0.000	0.000
552	A	555	LEU	0	-0.031	-0.020	56.608	0.001	0.001	0.000	0.000	0.000	0.000
553	A	556	PRO	0	0.014	-0.008	52.819	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	557	ALA	0	-0.033	-0.006	52.219	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	558	LEU	0	0.013	-0.005	53.239	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	559	ALA	0	0.007	0.029	48.261	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	560	ALA	0	0.001	-0.014	45.138	0.000	0.000	0.000	0.000	0.000	0.000
558	A	561	THR	0	-0.021	-0.005	43.821	0.000	0.000	0.000	0.000	0.000	0.000
559	A	562	GLN	0	-0.064	-0.011	46.166	0.002	0.002	0.000	0.000	0.000	0.000
560	A	563	SER	0	0.039	0.023	49.571	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	564	LEU	0	0.055	0.026	50.768	0.001	0.001	0.000	0.000	0.000	0.000
562	A	565	GLY	0	0.019	0.026	52.508	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	566	SER	0	0.008	0.009	55.252	0.001	0.001	0.000	0.000	0.000	0.000
564	A	567	VAL	0	-0.025	-0.018	58.326	0.000	0.000	0.000	0.000	0.000	0.000
565	A	568	ALA	0	0.013	0.006	61.797	0.000	0.000	0.000	0.000	0.000	0.000
566	A	569	LEU	0	0.003	-0.007	63.896	0.001	0.001	0.000	0.000	0.000	0.000
567	A	570	GLY	0	-0.010	-0.008	67.414	0.000	0.000	0.000	0.000	0.000	0.000
568	A	571	ASP	-1	-0.792	-0.857	70.213	-0.015	-0.015	0.000	0.000	0.000	0.000
569	A	572	ALA	0	0.057	0.028	67.875	0.000	0.000	0.000	0.000	0.000	0.000
570	A	573	ARG	1	0.853	0.890	67.680	0.014	0.014	0.000	0.000	0.000	0.000
571	A	574	LEU	0	-0.050	-0.011	67.835	0.000	0.000	0.000	0.000	0.000	0.000
572	A	575	PHE	0	0.031	0.017	58.201	0.000	0.000	0.000	0.000	0.000	0.000
573	A	576	ALA	0	-0.012	0.003	62.776	0.000	0.000	0.000	0.000	0.000	0.000
574	A	577	LEU	0	0.010	0.018	56.445	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	578	THR	0	-0.011	-0.018	57.009	0.001	0.001	0.000	0.000	0.000	0.000
576	A	579	ARG	1	0.750	0.854	50.533	0.023	0.023	0.000	0.000	0.000	0.000
577	A	580	GLY	0	0.040	0.018	53.464	0.001	0.001	0.000	0.000	0.000	0.000
578	A	581	ASP	-1	-0.939	-0.963	54.320	-0.017	-0.017	0.000	0.000	0.000	0.000
579	A	582	SER	0	-0.112	-0.068	57.204	0.001	0.001	0.000	0.000	0.000	0.000
580	A	583	PHE	0	0.069	0.034	57.744	0.001	0.001	0.000	0.000	0.000	0.000
581	A	584	LEU	0	-0.026	-0.012	59.508	0.000	0.000	0.000	0.000	0.000	0.000
582	A	585	ALA	0	-0.008	0.014	60.608	0.000	0.000	0.000	0.000	0.000	0.000
583	A	586	VAL	0	-0.013	-0.013	62.459	0.000	0.000	0.000	0.000	0.000	0.000
584	A	587	HIS	0	-0.008	-0.017	61.153	0.000	0.000	0.000	0.000	0.000	0.000
585	A	588	ASN	0	-0.026	-0.015	66.151	0.000	0.000	0.000	0.000	0.000	0.000
586	A	589	PHE	0	0.016	-0.004	62.497	0.000	0.000	0.000	0.000	0.000	0.000
587	A	590	SER	0	-0.001	-0.009	68.193	0.000	0.000	0.000	0.000	0.000	0.000
588	A	591	ASP	-1	-0.925	-0.967	71.876	-0.015	-0.015	0.000	0.000	0.000	0.000
589	A	592	VAL	0	-0.001	-0.011	74.934	0.001	0.001	0.000	0.000	0.000	0.000
590	A	593	PRO	0	-0.042	-0.012	75.217	0.000	0.000	0.000	0.000	0.000	0.000
591	A	594	LEU	0	0.000	0.002	72.489	0.000	0.000	0.000	0.000	0.000	0.000
592	A	595	PRO	0	-0.019	-0.001	74.446	0.000	0.000	0.000	0.000	0.000	0.000
593	A	596	VAL	0	0.007	-0.008	69.393	0.000	0.000	0.000	0.000	0.000	0.000
594	A	597	ASP	-1	-0.808	-0.904	72.833	-0.011	-0.011	0.000	0.000	0.000	0.000
595	A	598	LEU	0	-0.007	-0.016	68.394	0.000	0.000	0.000	0.000	0.000	0.000
596	A	599	THR	0	-0.044	-0.029	69.312	0.000	0.000	0.000	0.000	0.000	0.000
597	A	600	GLN	0	-0.026	-0.004	70.315	0.000	0.000	0.000	0.000	0.000	0.000
598	A	601	THR	0	-0.014	0.009	65.208	0.000	0.000	0.000	0.000	0.000	0.000
599	A	602	GLY	0	-0.019	-0.002	65.184	0.000	0.000	0.000	0.000	0.000	0.000
600	A	603	HIS	1	0.856	0.918	62.070	0.015	0.015	0.000	0.000	0.000	0.000
601	A	604	ALA	0	0.025	0.006	67.030	0.000	0.000	0.000	0.000	0.000	0.000
602	A	605	LEU	0	-0.022	-0.028	69.565	0.000	0.000	0.000	0.000	0.000	0.000
603	A	606	TRP	0	-0.019	0.006	60.863	0.000	0.000	0.000	0.000	0.000	0.000
604	A	607	ALA	0	-0.003	-0.002	67.143	0.000	0.000	0.000	0.000	0.000	0.000
605	A	608	VAL	0	0.002	0.007	67.141	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	609	LEU	0	-0.041	-0.034	62.779	0.000	0.000	0.000	0.000	0.000	0.000
607	A	610	ASP	-1	-0.795	-0.885	67.157	-0.013	-0.013	0.000	0.000	0.000	0.000
608	A	611	THR	0	-0.055	-0.043	64.595	0.000	0.000	0.000	0.000	0.000	0.000
609	A	612	ASP	-1	-0.950	-0.971	66.973	-0.015	-0.015	0.000	0.000	0.000	0.000
610	A	613	GLY	0	-0.078	-0.027	69.598	0.000	0.000	0.000	0.000	0.000	0.000
611	A	614	THR	0	-0.049	-0.045	70.329	0.001	0.001	0.000	0.000	0.000	0.000
612	A	615	GLY	0	-0.034	0.031	73.310	0.000	0.000	0.000	0.000	0.000	0.000
613	A	616	ASP	-1	-0.942	-1.013	72.644	-0.011	-0.011	0.000	0.000	0.000	0.000
614	A	617	ALA	0	-0.017	0.030	72.907	0.000	0.000	0.000	0.000	0.000	0.000
615	A	618	PRO	0	-0.060	-0.059	68.011	0.000	0.000	0.000	0.000	0.000	0.000
616	A	619	GLU	-1	-0.889	-0.963	71.067	-0.009	-0.009	0.000	0.000	0.000	0.000
617	A	620	PRO	0	-0.047	-0.012	71.380	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	621	HIS	0	-0.010	0.004	71.667	0.000	0.000	0.000	0.000	0.000	0.000
619	A	622	THR	0	-0.024	-0.035	72.089	0.000	0.000	0.000	0.000	0.000	0.000
620	A	623	GLU	-1	-0.888	-0.922	73.598	-0.011	-0.011	0.000	0.000	0.000	0.000
621	A	624	LEU	0	-0.010	-0.003	69.172	0.000	0.000	0.000	0.000	0.000	0.000
622	A	625	LEU	0	0.011	0.007	73.841	0.000	0.000	0.000	0.000	0.000	0.000
623	A	626	LEU	0	-0.054	-0.021	68.844	0.000	0.000	0.000	0.000	0.000	0.000
624	A	627	PRO	0	0.050	0.019	72.695	0.000	0.000	0.000	0.000	0.000	0.000
625	A	628	ALA	0	0.021	0.015	72.893	0.000	0.000	0.000	0.000	0.000	0.000
626	A	629	TYR	0	0.008	-0.011	69.225	0.000	0.000	0.000	0.000	0.000	0.000
627	A	630	GLY	0	0.004	0.025	68.962	0.000	0.000	0.000	0.000	0.000	0.000
628	A	631	VAL	0	0.045	0.013	64.080	0.000	0.000	0.000	0.000	0.000	0.000
629	A	632	ARG	1	0.915	0.959	66.465	0.015	0.015	0.000	0.000	0.000	0.000
630	A	633	TRP	0	0.031	0.017	58.997	0.000	0.000	0.000	0.000	0.000	0.000
631	A	634	LEU	0	0.004	-0.001	63.816	0.001	0.001	0.000	0.000	0.000	0.000
632	A	635	GLN	0	0.005	-0.007	60.053	0.000	0.000	0.000	0.000	0.000	0.000
633	A	636	ARG	1	0.912	0.965	58.576	0.014	0.014	0.000	0.000	0.000	0.000
634	A	637	ARG	0	0.005	0.014	62.851	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )