FMO DATABASE

FMODB ID: 6Y9QZ

Calculation Name: 5BPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NU36

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	614
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13500272.739141
FMO2-HF: Nuclear repulsion	13253780.6985
FMO2-HF: Total energy	-246492.040642
FMO2-MP2: Total energy	-247203.937718

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-2.965	0.38099999999999	0.059	-1.404	-2	-0.005

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : -0.009

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	4	PHE	0	0.016	-0.002	3.437	-0.557	1.374	-0.014	-0.920	-0.997	-0.002
4	A	5	ARG	1	0.935	0.976	4.496	0.887	0.924	-0.001	-0.018	-0.018	0.000
5	A	6	GLN	0	-0.014	-0.004	7.158	-0.224	-0.224	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.008	-0.003	9.127	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.014	-0.013	12.790	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.886	-0.948	13.054	0.527	0.527	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.925	0.975	15.654	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.044	0.030	19.326	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.041	-0.019	21.503	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.060	-0.026	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.033	0.024	27.788	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.886	-0.965	26.552	0.044	0.044	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.018	-0.021	23.701	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.022	-0.022	26.207	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.040	0.010	26.516	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.027	0.001	19.214	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.021	0.013	23.284	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.006	-0.004	16.486	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.051	-0.011	22.351	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.047	0.023	23.308	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.991	0.991	24.602	0.018	0.018	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.919	0.968	24.297	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.807	-0.903	19.149	0.041	0.041	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.066	-0.051	21.224	0.019	0.019	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.033	0.008	19.596	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.013	0.005	22.828	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.010	-0.015	22.877	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.023	0.021	26.434	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.017	-0.034	28.222	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.943	0.990	29.787	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.002	-0.004	32.014	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.016	0.002	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.895	-0.940	32.501	0.050	0.050	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.012	0.022	30.299	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.024	-0.036	27.039	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.004	0.022	26.451	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.028	-0.014	22.127	0.015	0.015	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.969	0.978	22.128	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.072	0.044	14.813	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.006	-0.001	17.245	0.033	0.033	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.056	-0.040	16.939	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.002	0.021	16.096	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.024	-0.008	19.848	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.944	0.976	23.304	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.073	-0.029	26.086	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.003	-0.019	28.420	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.042	-0.047	30.213	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.012	0.023	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.014	0.003	35.493	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.009	0.022	36.725	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.020	-0.008	39.210	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.870	-0.950	43.009	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.069	-0.025	45.856	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.126	-0.084	43.459	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.036	0.030	42.103	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.934	0.976	39.053	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.932	-0.993	37.863	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.046	-0.011	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.030	0.003	34.324	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.057	-0.020	31.597	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.013	-0.011	28.325	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.013	0.004	30.581	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	TRP	0	-0.006	-0.002	25.606	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.863	0.951	29.959	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.040	0.013	30.176	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.851	-0.908	30.306	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.015	0.000	29.369	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.865	0.898	30.386	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.016	0.004	33.268	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.018	-0.010	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.020	0.012	33.277	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.013	-0.021	33.544	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.039	0.022	35.341	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.044	-0.017	37.092	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.013	0.013	39.399	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.722	-0.855	41.086	0.012	0.012	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.074	-0.052	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.887	0.974	44.006	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.965	0.986	43.119	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.032	0.030	38.830	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.033	-0.017	38.788	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.006	0.002	37.966	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	CYS	0	0.003	0.002	35.450	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.808	-0.906	35.809	0.022	0.022	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.018	0.000	30.560	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.997	-0.984	31.751	0.048	0.048	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.829	0.916	33.891	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.039	0.014	36.028	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.877	-0.946	36.949	0.024	0.024	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.017	-0.007	39.669	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.057	-0.028	39.123	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.040	0.015	42.104	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.033	-0.012	42.492	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.007	0.005	41.354	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.018	-0.001	44.879	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.053	-0.019	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.858	-0.936	46.164	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.020	-0.016	43.855	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.021	0.007	42.424	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.012	-0.015	37.262	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.015	0.011	37.215	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	CYS	0	-0.056	-0.015	32.830	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.001	0.003	32.879	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.031	0.031	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	TRP	0	-0.027	-0.020	31.820	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.060	0.007	31.621	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.891	-0.985	32.605	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.039	0.001	34.073	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.011	-0.018	32.723	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.022	0.009	34.740	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.943	-0.975	36.465	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.035	0.015	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.004	-0.010	42.881	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.042	0.021	46.117	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.006	0.007	41.921	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.037	0.015	42.361	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.094	-0.042	44.443	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.016	0.000	44.796	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.037	0.000	40.812	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.072	0.034	44.967	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.007	0.021	46.891	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.877	-0.939	46.601	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.926	-0.969	43.575	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.964	-1.000	46.721	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.025	0.000	50.157	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.065	-0.050	46.924	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.046	0.002	48.532	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.043	-0.013	50.291	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.066	-0.031	53.651	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.006	-0.002	53.937	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.848	0.917	48.896	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.004	-0.001	53.325	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.002	0.005	55.105	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.054	0.033	54.543	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.009	0.014	54.382	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.033	-0.011	54.869	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.866	0.911	49.976	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.016	0.014	54.974	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.025	0.005	54.742	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.011	0.017	54.985	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.025	-0.004	53.412	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.012	0.007	48.938	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.011	0.018	45.853	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.797	0.889	44.562	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.030	0.013	45.260	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.050	0.015	47.414	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.041	-0.022	49.238	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.827	-0.885	49.370	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.801	-0.892	46.381	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.794	0.890	43.384	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.018	-0.004	42.280	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.805	-0.919	43.962	0.013	0.013	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.839	-0.936	41.021	0.019	0.019	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.009	0.005	43.050	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.003	0.001	43.857	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.858	0.956	37.259	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.023	-0.010	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.046	-0.010	40.970	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.002	0.004	38.905	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.826	-0.905	37.990	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.003	-0.001	39.798	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.922	0.984	35.176	0.028	0.028	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.014	0.007	39.216	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.038	0.028	36.201	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.006	-0.001	37.085	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.019	-0.005	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.005	0.001	36.042	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.037	-0.028	36.672	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.101	0.034	37.961	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.045	0.017	39.101	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.946	-0.989	40.538	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.002	-0.009	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.055	0.031	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.080	-0.038	42.988	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.049	0.004	39.431	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.872	-0.948	41.758	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.005	0.002	40.278	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.027	0.008	41.145	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.024	0.010	40.886	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.061	-0.062	40.209	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.016	0.000	39.707	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.070	-0.038	40.477	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.010	-0.003	44.234	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.880	0.960	45.536	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.009	-0.002	42.855	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.004	-0.006	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.021	0.015	45.607	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.015	0.003	43.118	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.013	-0.003	45.397	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.856	-0.938	45.558	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.042	-0.007	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.022	0.002	42.305	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.001	0.008	40.903	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.029	0.033	38.959	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.049	-0.023	37.302	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.025	0.014	31.422	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.816	0.878	26.228	0.038	0.038	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.048	0.012	32.371	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.086	-0.031	31.643	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.029	0.010	33.541	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.052	-0.030	34.336	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.014	0.000	33.061	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.739	-0.870	35.090	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.008	-0.024	38.075	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.941	0.980	39.602	0.046	0.046	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.025	0.002	38.890	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.053	-0.016	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.012	0.013	34.087	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.020	-0.027	35.494	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.020	0.019	31.809	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.059	-0.033	34.970	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.849	-0.931	34.922	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.023	0.011	37.373	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.004	0.001	40.315	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.016	-0.016	42.037	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.012	-0.016	43.370	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.060	-0.007	42.747	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.027	-0.016	37.141	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.023	0.018	36.539	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.872	-0.935	37.904	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.022	-0.008	32.005	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.021	0.009	36.130	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.022	-0.009	33.763	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.026	0.000	36.826	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.018	-0.017	37.443	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.027	-0.009	39.813	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.861	-0.937	41.732	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.011	-0.013	41.788	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.031	0.012	44.148	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.042	0.044	45.283	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.029	-0.037	43.365	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.070	-0.015	42.731	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.884	-0.950	44.248	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.041	-0.033	47.760	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.038	0.046	41.089	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.020	-0.014	45.715	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.886	-0.951	47.311	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.046	0.006	45.344	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.067	-0.039	43.094	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.886	0.946	45.780	0.013	0.013	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.060	-0.028	48.964	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.006	0.007	46.087	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.912	0.963	43.043	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.907	0.976	47.692	0.008	0.008	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.045	0.014	50.015	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.035	-0.015	45.217	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.029	-0.013	48.466	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.049	-0.037	50.898	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.032	-0.018	49.643	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.020	-0.010	48.685	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.005	-0.007	50.781	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.042	0.031	54.258	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.020	-0.020	48.869	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.007	-0.012	53.762	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.012	-0.001	55.039	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.011	0.012	56.620	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.037	0.019	52.210	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.019	-0.011	56.678	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.006	-0.007	59.279	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.031	-0.021	57.894	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.023	-0.012	57.813	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.053	-0.006	60.674	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	CYS	0	-0.019	-0.028	63.795	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.880	-0.938	60.975	0.012	0.012	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.057	0.023	63.748	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TRP	0	-0.011	-0.020	65.635	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.935	-0.977	65.090	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.944	-0.961	63.517	0.013	0.013	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.091	-0.034	67.951	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.008	-0.009	71.491	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	MET	0	0.029	0.031	68.648	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.043	-0.030	69.503	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.040	-0.018	72.904	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.939	-0.957	74.518	0.009	0.009	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.030	-0.004	73.716	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.840	0.931	75.851	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.029	-0.025	78.747	0.000	0.000	0.000	0.000	0.000	0.000
280	A	309	GLU	-1	-0.951	-0.977	93.774	0.007	0.007	0.000	0.000	0.000	0.000
281	A	310	LEU	0	0.078	0.015	91.515	0.000	0.000	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.052	-0.023	91.226	0.000	0.000	0.000	0.000	0.000	0.000
283	A	312	THR	0	0.039	0.002	91.434	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	LEU	0	0.009	0.016	87.910	0.000	0.000	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.008	0.008	85.848	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	MET	0	-0.033	-0.024	85.671	0.000	0.000	0.000	0.000	0.000	0.000
287	A	316	ASN	0	-0.028	-0.008	85.814	0.000	0.000	0.000	0.000	0.000	0.000
288	A	317	GLN	0	-0.017	0.005	83.013	0.000	0.000	0.000	0.000	0.000	0.000
289	A	318	LEU	0	0.007	0.010	78.952	0.000	0.000	0.000	0.000	0.000	0.000
290	A	319	THR	0	0.035	0.019	79.893	0.000	0.000	0.000	0.000	0.000	0.000
291	A	320	VAL	0	0.091	0.024	81.575	0.000	0.000	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.907	0.939	76.460	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	322	GLY	0	0.013	-0.001	76.981	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	LEU	0	0.076	0.052	77.202	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	LYS	1	0.886	0.935	77.406	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	325	LYS	1	0.948	0.978	72.628	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.032	0.015	72.822	0.000	0.000	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.004	0.007	74.640	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	GLN	0	0.015	0.006	71.343	0.000	0.000	0.000	0.000	0.000	0.000
300	A	329	SER	0	-0.004	0.004	69.674	0.000	0.000	0.000	0.000	0.000	0.000
301	A	330	VAL	0	0.039	0.026	70.005	0.000	0.000	0.000	0.000	0.000	0.000
302	A	331	GLU	-1	-0.964	-0.971	72.248	0.009	0.009	0.000	0.000	0.000	0.000
303	A	332	SER	0	-0.049	-0.038	67.218	0.000	0.000	0.000	0.000	0.000	0.000
304	A	333	SER	0	0.043	0.023	67.176	0.000	0.000	0.000	0.000	0.000	0.000
305	A	334	TYR	0	-0.013	-0.017	68.077	0.000	0.000	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.003	0.002	68.355	0.000	0.000	0.000	0.000	0.000	0.000
307	A	336	THR	0	-0.050	-0.035	63.645	0.000	0.000	0.000	0.000	0.000	0.000
308	A	337	ILE	0	0.043	0.032	65.078	0.000	0.000	0.000	0.000	0.000	0.000
309	A	338	GLN	0	0.020	0.004	67.191	0.000	0.000	0.000	0.000	0.000	0.000
310	A	339	LYS	1	0.912	0.946	64.017	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	340	LEU	0	0.002	0.005	60.437	0.000	0.000	0.000	0.000	0.000	0.000
312	A	341	VAL	0	0.008	-0.001	63.581	0.000	0.000	0.000	0.000	0.000	0.000
313	A	342	ILE	0	-0.029	-0.016	66.334	0.000	0.000	0.000	0.000	0.000	0.000
314	A	343	SER	0	-0.011	0.003	62.560	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	HIS	0	-0.022	-0.025	58.005	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	345	LEU	0	0.018	-0.005	60.787	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	346	GLN	0	-0.039	-0.008	63.049	0.000	0.000	0.000	0.000	0.000	0.000
318	A	347	SER	0	0.063	0.021	60.012	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	GLY	0	-0.003	-0.003	58.630	0.000	0.000	0.000	0.000	0.000	0.000
320	A	349	ALA	0	0.004	-0.011	59.502	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	350	GLU	-1	-0.919	-0.953	62.304	0.001	0.001	0.000	0.000	0.000	0.000
322	A	351	ALA	0	0.010	0.013	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	352	LEU	0	-0.019	-0.018	57.892	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	353	LEU	0	-0.009	-0.015	59.172	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	354	TYR	0	-0.005	0.020	55.573	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	355	HIS	0	0.051	0.005	53.402	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	356	LEU	0	-0.004	0.006	57.065	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	357	SER	0	-0.015	-0.037	59.410	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.858	-0.922	54.702	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	359	LEU	0	0.027	0.017	54.593	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	360	LYS	1	0.950	0.976	57.603	0.005	0.005	0.000	0.000	0.000	0.000
332	A	361	GLY	0	-0.006	0.001	60.711	0.000	0.000	0.000	0.000	0.000	0.000
333	A	362	MET	0	-0.071	-0.021	53.533	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.022	0.000	57.945	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	364	LEU	0	-0.057	-0.034	59.644	0.000	0.000	0.000	0.000	0.000	0.000
336	A	365	TRP	0	-0.038	0.000	58.761	0.000	0.000	0.000	0.000	0.000	0.000
337	A	366	ARG	1	0.936	0.977	60.296	0.010	0.010	0.000	0.000	0.000	0.000
338	A	367	GLN	0	0.003	-0.014	58.992	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	368	LYS	1	0.960	0.993	53.390	0.017	0.017	0.000	0.000	0.000	0.000
340	A	369	TYR	0	0.043	-0.007	52.249	0.001	0.001	0.000	0.000	0.000	0.000
341	A	370	GLU	-1	-0.927	-0.941	55.684	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	371	PRO	0	-0.038	-0.003	54.762	0.000	0.000	0.000	0.000	0.000	0.000
343	A	372	LEU	0	0.030	-0.002	50.103	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	373	GLY	0	0.006	0.000	53.478	0.000	0.000	0.000	0.000	0.000	0.000
345	A	374	LEU	0	-0.038	-0.015	55.012	0.001	0.001	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.917	-0.969	57.614	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	376	ALA	0	0.055	0.013	61.327	0.001	0.001	0.000	0.000	0.000	0.000
348	A	377	LYS	1	0.883	0.952	63.294	0.006	0.006	0.000	0.000	0.000	0.000
349	A	378	ALA	0	0.012	0.017	61.929	0.001	0.001	0.000	0.000	0.000	0.000
350	A	379	ILE	0	0.058	0.007	59.441	0.001	0.001	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.971	-0.986	62.425	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	381	ASP	-1	-0.885	-0.951	65.964	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	382	ALA	0	0.003	-0.006	62.164	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	ILE	0	0.006	0.006	63.123	0.001	0.001	0.000	0.000	0.000	0.000
355	A	384	THR	0	0.003	0.001	65.201	0.001	0.001	0.000	0.000	0.000	0.000
356	A	385	ALA	0	-0.014	0.013	65.092	0.001	0.001	0.000	0.000	0.000	0.000
357	A	386	VAL	0	0.022	0.011	62.091	0.001	0.001	0.000	0.000	0.000	0.000
358	A	387	GLY	0	0.006	0.002	65.160	0.001	0.001	0.000	0.000	0.000	0.000
359	A	388	SER	0	-0.033	-0.041	68.427	0.000	0.000	0.000	0.000	0.000	0.000
360	A	389	PHE	0	-0.007	-0.001	63.721	0.000	0.000	0.000	0.000	0.000	0.000
361	A	390	ILE	0	0.033	0.021	65.861	0.000	0.000	0.000	0.000	0.000	0.000
362	A	391	LEU	0	0.011	0.011	68.002	0.000	0.000	0.000	0.000	0.000	0.000
363	A	392	LYS	1	0.835	0.917	70.457	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	393	ALA	0	0.029	0.001	67.870	0.000	0.000	0.000	0.000	0.000	0.000
365	A	394	HIS	0	-0.049	-0.027	69.313	0.000	0.000	0.000	0.000	0.000	0.000
366	A	395	GLU	-1	-0.910	-0.950	72.406	0.002	0.002	0.000	0.000	0.000	0.000
367	A	396	LEU	0	-0.019	-0.010	69.738	0.000	0.000	0.000	0.000	0.000	0.000
368	A	397	LEU	0	0.037	0.021	70.950	0.000	0.000	0.000	0.000	0.000	0.000
369	A	398	GLN	0	0.002	0.015	73.326	0.000	0.000	0.000	0.000	0.000	0.000
370	A	399	VAL	0	-0.052	-0.028	76.188	0.000	0.000	0.000	0.000	0.000	0.000
371	A	400	ILE	0	0.014	0.010	72.291	0.000	0.000	0.000	0.000	0.000	0.000
372	A	401	ASP	-1	-0.799	-0.902	75.011	0.005	0.005	0.000	0.000	0.000	0.000
373	A	402	SER	0	-0.083	-0.043	77.453	0.000	0.000	0.000	0.000	0.000	0.000
374	A	403	GLY	0	0.027	0.014	79.176	0.000	0.000	0.000	0.000	0.000	0.000
375	A	404	MET	0	0.016	0.002	73.754	0.000	0.000	0.000	0.000	0.000	0.000
376	A	405	LYS	1	0.774	0.910	78.805	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	406	ASN	0	0.057	0.016	81.953	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	PHE	0	0.080	0.054	77.819	0.000	0.000	0.000	0.000	0.000	0.000
379	A	408	LYS	1	0.914	0.957	80.676	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	409	ALA	0	-0.047	-0.029	81.992	0.000	0.000	0.000	0.000	0.000	0.000
381	A	410	PHE	0	0.049	0.030	82.811	0.000	0.000	0.000	0.000	0.000	0.000
382	A	411	PHE	0	-0.023	-0.014	79.047	0.000	0.000	0.000	0.000	0.000	0.000
383	A	412	ARG	1	0.921	0.942	81.550	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	413	TRP	0	-0.012	0.006	85.357	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	LEU	0	-0.003	0.004	84.584	0.000	0.000	0.000	0.000	0.000	0.000
386	A	415	TYR	0	-0.034	-0.001	82.212	0.000	0.000	0.000	0.000	0.000	0.000
387	A	416	VAL	0	-0.027	-0.001	86.371	0.000	0.000	0.000	0.000	0.000	0.000
388	A	443	ASP	-1	-0.892	-0.950	90.152	0.005	0.005	0.000	0.000	0.000	0.000
389	A	444	PHE	0	-0.016	-0.024	87.221	0.000	0.000	0.000	0.000	0.000	0.000
390	A	445	LEU	0	0.016	-0.010	90.361	0.000	0.000	0.000	0.000	0.000	0.000
391	A	446	THR	0	0.032	0.018	91.110	0.000	0.000	0.000	0.000	0.000	0.000
392	A	447	GLU	-1	-0.858	-0.917	86.259	0.005	0.005	0.000	0.000	0.000	0.000
393	A	448	HIS	0	-0.036	-0.010	87.754	0.000	0.000	0.000	0.000	0.000	0.000
394	A	449	PHE	0	-0.043	-0.032	89.540	0.000	0.000	0.000	0.000	0.000	0.000
395	A	450	ASN	0	-0.080	-0.055	88.043	0.000	0.000	0.000	0.000	0.000	0.000
396	A	451	GLU	-1	-0.871	-0.923	83.061	0.006	0.006	0.000	0.000	0.000	0.000
397	A	452	ALA	0	-0.062	-0.018	85.555	0.000	0.000	0.000	0.000	0.000	0.000
398	A	511	PRO	0	0.061	0.020	67.422	0.000	0.000	0.000	0.000	0.000	0.000
399	A	512	GLU	-1	-0.936	-0.969	69.031	0.005	0.005	0.000	0.000	0.000	0.000
400	A	513	LYS	1	0.951	0.955	72.307	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	514	SER	0	0.023	0.001	72.696	0.000	0.000	0.000	0.000	0.000	0.000
402	A	515	LEU	0	0.067	0.046	67.173	0.000	0.000	0.000	0.000	0.000	0.000
403	A	516	HIS	0	0.024	-0.005	64.985	0.000	0.000	0.000	0.000	0.000	0.000
404	A	517	PHE	0	-0.002	-0.008	66.875	0.000	0.000	0.000	0.000	0.000	0.000
405	A	518	VAL	0	0.016	0.010	68.021	0.000	0.000	0.000	0.000	0.000	0.000
406	A	519	LYS	1	0.934	0.982	62.500	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	520	ARG	1	0.954	0.983	61.103	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	521	GLN	0	-0.014	-0.004	63.998	0.000	0.000	0.000	0.000	0.000	0.000
409	A	522	MET	0	-0.018	0.005	61.368	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	523	GLU	-1	-0.927	-0.971	59.047	0.001	0.001	0.000	0.000	0.000	0.000
411	A	524	ALA	0	0.024	0.025	59.727	0.000	0.000	0.000	0.000	0.000	0.000
412	A	525	ILE	0	-0.065	-0.036	61.555	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	526	ILE	0	0.004	0.002	56.723	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	527	ASP	-1	-0.882	-0.938	55.604	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	528	ARG	1	0.952	0.974	56.847	0.004	0.004	0.000	0.000	0.000	0.000
416	A	529	CYS	0	-0.108	-0.051	57.940	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	530	LEU	0	0.011	0.007	51.595	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	531	THR	0	0.026	0.022	53.068	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	532	LYS	1	0.898	0.959	54.274	0.009	0.009	0.000	0.000	0.000	0.000
420	A	533	PRO	0	-0.014	-0.014	51.962	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	534	ALA	0	0.074	0.040	49.922	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	535	GLN	0	-0.031	-0.015	50.791	0.000	0.000	0.000	0.000	0.000	0.000
423	A	536	ILE	0	-0.062	-0.023	53.509	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	537	ILE	0	0.011	0.006	47.668	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	538	GLY	0	0.010	0.005	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	539	ALA	0	-0.042	-0.011	49.671	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	540	SER	0	-0.106	-0.054	49.505	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	541	VAL	0	-0.040	-0.002	44.689	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	542	GLN	0	0.035	0.032	47.338	0.000	0.000	0.000	0.000	0.000	0.000
430	A	543	GLN	0	-0.020	-0.011	44.205	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	544	LYS	1	0.947	0.974	44.258	0.030	0.030	0.000	0.000	0.000	0.000
432	A	545	ARG	1	0.916	0.967	39.799	0.045	0.045	0.000	0.000	0.000	0.000
433	A	546	CYS	0	-0.009	0.002	41.378	0.001	0.001	0.000	0.000	0.000	0.000
434	A	547	LEU	0	-0.014	0.002	36.875	0.000	0.000	0.000	0.000	0.000	0.000
435	A	548	PRO	0	0.040	0.016	38.193	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	549	LEU	0	-0.010	0.008	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	550	TYR	0	0.043	0.004	30.390	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	551	GLN	0	-0.018	-0.007	36.117	0.002	0.002	0.000	0.000	0.000	0.000
439	A	552	VAL	0	0.018	0.020	32.744	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	553	SER	0	0.062	0.049	31.766	0.001	0.001	0.000	0.000	0.000	0.000
441	A	554	ALA	0	0.007	-0.016	33.462	0.002	0.002	0.000	0.000	0.000	0.000
442	A	555	SER	0	-0.050	-0.032	28.487	0.003	0.003	0.000	0.000	0.000	0.000
443	A	556	GLU	-1	-0.897	-0.966	28.352	-0.042	-0.042	0.000	0.000	0.000	0.000
444	A	557	GLU	-1	-0.899	-0.942	29.827	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	558	ALA	0	-0.069	-0.009	28.393	0.005	0.005	0.000	0.000	0.000	0.000
446	A	559	CYS	0	-0.107	-0.045	25.675	0.004	0.004	0.000	0.000	0.000	0.000
447	A	560	PRO	0	0.005	-0.013	26.280	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	561	ARG	1	0.973	0.997	27.930	0.009	0.009	0.000	0.000	0.000	0.000
449	A	562	LEU	0	-0.012	0.004	28.627	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	563	ILE	0	-0.087	-0.031	22.509	0.000	0.000	0.000	0.000	0.000	0.000
451	A	564	SER	0	0.022	0.010	23.451	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	565	LEU	0	0.005	0.018	21.920	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	566	PRO	0	0.017	0.006	25.390	0.004	0.004	0.000	0.000	0.000	0.000
454	A	567	TYR	0	-0.031	-0.027	22.836	0.003	0.003	0.000	0.000	0.000	0.000
455	A	568	LEU	0	0.002	0.003	26.108	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	569	TRP	0	-0.025	-0.018	24.468	0.004	0.004	0.000	0.000	0.000	0.000
457	A	570	ASN	0	0.029	-0.004	27.718	0.004	0.004	0.000	0.000	0.000	0.000
458	A	571	ASP	-1	-0.856	-0.926	26.993	-0.100	-0.100	0.000	0.000	0.000	0.000
459	A	572	LYS	1	0.946	0.951	28.107	0.058	0.058	0.000	0.000	0.000	0.000
460	A	573	SER	0	0.019	0.039	26.750	0.008	0.008	0.000	0.000	0.000	0.000
461	A	574	GLN	0	0.046	0.021	29.710	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	575	ASN	0	-0.114	-0.045	31.599	0.008	0.008	0.000	0.000	0.000	0.000
463	A	576	LEU	0	-0.012	-0.016	30.830	0.004	0.004	0.000	0.000	0.000	0.000
464	A	577	HIS	0	0.026	0.045	30.684	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	578	CYS	0	-0.025	-0.014	27.530	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	579	VAL	0	0.021	-0.002	28.219	0.004	0.004	0.000	0.000	0.000	0.000
467	A	580	MET	0	-0.032	0.017	20.820	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	581	PHE	0	0.031	-0.023	25.918	0.008	0.008	0.000	0.000	0.000	0.000
469	A	582	ARG	1	0.950	0.974	22.543	0.074	0.074	0.000	0.000	0.000	0.000
470	A	583	MET	0	0.055	0.064	27.417	0.005	0.005	0.000	0.000	0.000	0.000
471	A	584	LEU	0	-0.020	-0.017	26.437	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	585	GLU	-1	-0.921	-0.940	29.994	-0.040	-0.040	0.000	0.000	0.000	0.000
473	A	586	SER	0	-0.040	-0.007	31.492	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	587	SER	0	-0.029	-0.039	27.804	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	588	SER	0	0.017	0.017	26.012	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	589	SER	0	-0.070	-0.058	22.246	0.000	0.000	0.000	0.000	0.000	0.000
477	A	590	LYS	1	0.912	0.963	22.532	0.095	0.095	0.000	0.000	0.000	0.000
478	A	591	VAL	0	-0.040	-0.005	21.444	0.008	0.008	0.000	0.000	0.000	0.000
479	A	592	PHE	0	0.032	0.011	24.544	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	593	ILE	0	-0.028	-0.026	24.601	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	594	LEU	0	0.012	0.021	27.669	0.002	0.002	0.000	0.000	0.000	0.000
482	A	595	ARG	1	0.892	0.949	29.151	0.098	0.098	0.000	0.000	0.000	0.000
483	A	596	GLN	0	0.098	0.035	31.651	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	597	PRO	0	-0.019	-0.001	34.524	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	598	THR	0	-0.087	-0.067	34.903	0.003	0.003	0.000	0.000	0.000	0.000
486	A	599	ASP	-1	-0.873	-0.936	37.487	-0.038	-0.038	0.000	0.000	0.000	0.000
487	A	600	LEU	0	-0.017	-0.020	40.620	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	601	SER	0	-0.040	-0.026	42.187	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	602	ARG	1	0.873	0.957	35.497	0.060	0.060	0.000	0.000	0.000	0.000
490	A	603	SER	0	0.039	0.022	40.983	0.001	0.001	0.000	0.000	0.000	0.000
491	A	604	ILE	0	-0.085	-0.045	33.563	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	605	ASN	0	0.028	0.006	34.077	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	606	GLU	-1	-0.753	-0.884	31.368	-0.091	-0.091	0.000	0.000	0.000	0.000
494	A	607	ALA	0	-0.028	-0.001	32.059	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	608	LEU	0	0.025	0.001	31.581	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	609	LEU	0	0.030	0.035	28.239	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	610	ALA	0	0.019	0.017	27.971	0.000	0.000	0.000	0.000	0.000	0.000
498	A	611	VAL	0	-0.030	-0.015	22.943	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	612	THR	0	-0.033	-0.028	22.161	0.004	0.004	0.000	0.000	0.000	0.000
500	A	613	ILE	0	0.015	0.000	16.474	-0.009	-0.009	0.000	0.000	0.000	0.000
501	A	614	GLY	0	0.012	0.025	14.307	0.000	0.000	0.000	0.000	0.000	0.000
502	A	628	SER	0	-0.018	-0.009	14.708	0.002	0.002	0.000	0.000	0.000	0.000
503	A	629	SER	0	0.080	0.013	12.064	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	630	TYR	0	-0.069	-0.038	14.694	0.029	0.029	0.000	0.000	0.000	0.000
505	A	631	SER	0	-0.014	0.019	18.507	0.012	0.012	0.000	0.000	0.000	0.000
506	A	632	CYS	0	0.028	0.025	17.680	-0.012	-0.012	0.000	0.000	0.000	0.000
507	A	633	LEU	0	-0.133	-0.057	16.669	0.025	0.025	0.000	0.000	0.000	0.000
508	A	634	ASP	-1	-0.846	-0.940	17.767	-0.053	-0.053	0.000	0.000	0.000	0.000
509	A	635	ALA	0	0.056	0.020	17.324	-0.029	-0.029	0.000	0.000	0.000	0.000
510	A	636	ARG	1	0.834	0.922	17.905	0.084	0.084	0.000	0.000	0.000	0.000
511	A	637	PHE	0	0.002	0.016	18.306	-0.024	-0.024	0.000	0.000	0.000	0.000
512	A	638	TYR	0	-0.053	-0.025	14.165	-0.006	-0.006	0.000	0.000	0.000	0.000
513	A	639	ASP	-1	-0.931	-0.970	18.017	-0.160	-0.160	0.000	0.000	0.000	0.000
514	A	640	GLU	-1	-0.928	-0.975	19.596	-0.125	-0.125	0.000	0.000	0.000	0.000
515	A	641	ASP	-1	-0.834	-0.902	20.433	-0.215	-0.215	0.000	0.000	0.000	0.000
516	A	642	ILE	0	-0.039	-0.013	14.795	-0.019	-0.019	0.000	0.000	0.000	0.000
517	A	643	ILE	0	0.009	-0.005	17.509	0.025	0.025	0.000	0.000	0.000	0.000
518	A	644	THR	0	-0.036	-0.026	12.335	-0.048	-0.048	0.000	0.000	0.000	0.000
519	A	645	VAL	0	-0.002	-0.011	13.316	0.046	0.046	0.000	0.000	0.000	0.000
520	A	646	VAL	0	-0.047	-0.019	12.739	-0.042	-0.042	0.000	0.000	0.000	0.000
521	A	647	LEU	0	0.008	-0.013	13.080	0.028	0.028	0.000	0.000	0.000	0.000
522	A	648	ARG	1	0.881	0.928	14.129	0.097	0.097	0.000	0.000	0.000	0.000
523	A	649	ASP	-1	-0.785	-0.888	11.795	-0.325	-0.325	0.000	0.000	0.000	0.000
524	A	650	ASN	0	-0.026	-0.022	14.644	0.020	0.020	0.000	0.000	0.000	0.000
525	A	651	SER	0	-0.070	-0.022	13.391	0.012	0.012	0.000	0.000	0.000	0.000
526	A	652	GLU	-1	-0.914	-0.968	15.805	-0.056	-0.056	0.000	0.000	0.000	0.000
527	A	653	PRO	0	-0.105	-0.044	14.691	0.012	0.012	0.000	0.000	0.000	0.000
528	A	654	GLU	-1	-0.918	-0.971	10.071	0.169	0.169	0.000	0.000	0.000	0.000
529	A	655	GLY	0	0.031	0.020	12.387	-0.043	-0.043	0.000	0.000	0.000	0.000
530	A	656	LYS	1	0.805	0.916	13.118	0.009	0.009	0.000	0.000	0.000	0.000
531	A	657	ASP	-1	-0.823	-0.909	8.374	-0.424	-0.424	0.000	0.000	0.000	0.000
532	A	658	ARG	1	0.895	0.978	7.159	0.120	0.120	0.000	0.000	0.000	0.000
533	A	659	VAL	0	-0.027	-0.023	7.858	-0.243	-0.243	0.000	0.000	0.000	0.000
534	A	660	LEU	0	-0.003	-0.007	9.710	0.117	0.117	0.000	0.000	0.000	0.000
535	A	661	SER	0	-0.005	-0.011	12.463	-0.056	-0.056	0.000	0.000	0.000	0.000
536	A	662	GLN	0	0.065	0.026	15.572	0.029	0.029	0.000	0.000	0.000	0.000
537	A	663	LEU	0	0.012	-0.003	18.133	0.011	0.011	0.000	0.000	0.000	0.000
538	A	664	SER	0	0.002	-0.008	21.371	0.022	0.022	0.000	0.000	0.000	0.000
539	A	665	LEU	0	-0.064	-0.026	18.508	0.013	0.013	0.000	0.000	0.000	0.000
540	A	666	SER	0	-0.032	-0.003	22.861	0.011	0.011	0.000	0.000	0.000	0.000
541	A	667	GLN	0	0.004	-0.013	25.516	0.018	0.018	0.000	0.000	0.000	0.000
542	A	668	LEU	0	0.053	0.045	28.019	0.006	0.006	0.000	0.000	0.000	0.000
543	A	669	TYR	0	-0.131	-0.068	27.716	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	670	SER	0	-0.052	-0.038	32.422	0.004	0.004	0.000	0.000	0.000	0.000
545	A	671	ASP	-1	-0.845	-0.906	35.214	-0.067	-0.067	0.000	0.000	0.000	0.000
546	A	672	GLU	-1	-0.907	-0.952	33.832	-0.090	-0.090	0.000	0.000	0.000	0.000
547	A	673	GLU	-1	-0.945	-0.974	37.687	-0.059	-0.059	0.000	0.000	0.000	0.000
548	A	674	THR	0	-0.150	-0.074	41.298	0.005	0.005	0.000	0.000	0.000	0.000
549	A	675	GLU	-1	-0.955	-0.968	39.688	-0.059	-0.059	0.000	0.000	0.000	0.000
550	A	676	ASP	-1	-0.894	-0.945	38.034	-0.066	-0.066	0.000	0.000	0.000	0.000
551	A	677	GLU	-1	-0.921	-0.980	35.543	-0.065	-0.065	0.000	0.000	0.000	0.000
552	A	678	PHE	0	-0.101	-0.066	38.359	0.002	0.002	0.000	0.000	0.000	0.000
553	A	679	THR	0	-0.008	-0.003	40.679	0.004	0.004	0.000	0.000	0.000	0.000
554	A	680	TRP	0	-0.002	0.020	37.819	0.003	0.003	0.000	0.000	0.000	0.000
555	A	681	ASP	-1	-0.809	-0.900	41.820	-0.034	-0.034	0.000	0.000	0.000	0.000
556	A	682	THR	0	0.016	0.001	41.407	0.000	0.000	0.000	0.000	0.000	0.000
557	A	683	SER	0	-0.138	-0.080	43.268	0.002	0.002	0.000	0.000	0.000	0.000
558	A	684	LYS	1	0.894	0.951	44.133	0.034	0.034	0.000	0.000	0.000	0.000
559	A	685	ARG	1	0.887	0.946	39.211	0.031	0.031	0.000	0.000	0.000	0.000
560	A	686	LEU	0	0.021	0.015	34.229	0.000	0.000	0.000	0.000	0.000	0.000
561	A	687	GLU	-1	-0.901	-0.974	35.113	-0.046	-0.046	0.000	0.000	0.000	0.000
562	A	688	GLU	-1	-0.949	-0.984	36.999	-0.038	-0.038	0.000	0.000	0.000	0.000
563	A	689	GLN	0	-0.076	-0.027	39.348	0.001	0.001	0.000	0.000	0.000	0.000
564	A	690	HIS	0	-0.012	-0.017	34.173	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	691	SER	0	-0.086	-0.053	35.028	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	692	ASP	-1	-0.919	-0.959	37.052	-0.055	-0.055	0.000	0.000	0.000	0.000
567	A	693	ILE	0	0.018	0.039	32.162	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	694	PRO	0	0.063	0.041	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	695	THR	0	-0.042	-0.027	28.649	-0.008	-0.008	0.000	0.000	0.000	0.000
570	A	696	ARG	1	0.876	0.936	26.228	0.105	0.105	0.000	0.000	0.000	0.000
571	A	697	THR	0	-0.026	-0.017	22.869	0.003	0.003	0.000	0.000	0.000	0.000
572	A	698	VAL	0	-0.001	0.017	18.952	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	699	PHE	0	0.012	-0.008	16.554	-0.005	-0.005	0.000	0.000	0.000	0.000
574	A	700	LEU	0	-0.005	-0.005	11.870	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	701	GLU	-1	-0.831	-0.902	10.833	-0.593	-0.593	0.000	0.000	0.000	0.000
576	A	702	ASN	0	-0.025	-0.051	6.696	-0.151	-0.151	0.000	0.000	0.000	0.000
577	A	703	GLN	0	-0.017	-0.011	8.810	0.051	0.051	0.000	0.000	0.000	0.000
578	A	704	GLY	0	0.108	0.066	7.432	0.112	0.112	0.000	0.000	0.000	0.000
579	A	705	ARG	1	0.773	0.913	5.037	0.788	0.788	0.000	0.000	0.000	0.000
580	A	706	LEU	0	-0.040	-0.021	2.976	-2.182	-0.911	0.075	-0.453	-0.893	-0.003
581	A	707	LEU	0	0.070	0.059	4.743	0.091	0.198	-0.001	-0.013	-0.092	0.000
582	A	708	GLU	-1	-0.924	-0.984	7.006	0.408	0.408	0.000	0.000	0.000	0.000
583	A	709	ASN	0	0.021	0.009	9.761	-0.057	-0.057	0.000	0.000	0.000	0.000
584	A	710	MET	0	-0.076	-0.006	12.438	-0.022	-0.022	0.000	0.000	0.000	0.000
585	A	711	LYS	1	1.008	0.973	14.590	-0.049	-0.049	0.000	0.000	0.000	0.000
586	A	712	ALA	0	0.025	0.010	13.565	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	713	HIS	0	0.032	0.000	15.714	0.004	0.004	0.000	0.000	0.000	0.000
588	A	714	TYR	0	0.054	0.022	17.355	-0.010	-0.010	0.000	0.000	0.000	0.000
589	A	715	VAL	0	-0.006	-0.005	13.391	0.017	0.017	0.000	0.000	0.000	0.000
590	A	716	SER	0	-0.002	0.022	16.710	-0.007	-0.007	0.000	0.000	0.000	0.000
591	A	717	VAL	0	-0.004	-0.014	14.595	0.018	0.018	0.000	0.000	0.000	0.000
592	A	718	ASN	0	-0.008	-0.005	17.067	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	719	GLY	0	0.074	0.041	17.622	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	720	ILE	0	0.007	0.000	18.177	-0.011	-0.011	0.000	0.000	0.000	0.000
595	A	721	ARG	1	0.824	0.908	19.108	-0.010	-0.010	0.000	0.000	0.000	0.000
596	A	722	LYS	1	0.943	0.993	13.691	0.307	0.307	0.000	0.000	0.000	0.000
597	A	723	VAL	0	0.019	0.021	13.673	0.015	0.015	0.000	0.000	0.000	0.000
598	A	724	ALA	0	0.048	0.009	11.896	-0.039	-0.039	0.000	0.000	0.000	0.000
599	A	725	CYS	0	-0.087	-0.032	14.005	0.068	0.068	0.000	0.000	0.000	0.000
600	A	726	VAL	0	0.009	0.008	11.241	-0.038	-0.038	0.000	0.000	0.000	0.000
601	A	727	LEU	0	0.011	0.015	14.670	0.041	0.041	0.000	0.000	0.000	0.000
602	A	728	SER	0	0.020	0.016	17.538	-0.023	-0.023	0.000	0.000	0.000	0.000
603	A	729	SER	0	0.006	-0.015	18.498	-0.005	-0.005	0.000	0.000	0.000	0.000
604	A	730	ASN	0	-0.048	-0.022	21.287	0.012	0.012	0.000	0.000	0.000	0.000
605	A	731	LEU	0	0.023	-0.008	20.269	0.004	0.004	0.000	0.000	0.000	0.000
606	A	732	ARG	1	0.851	0.978	21.786	-0.031	-0.031	0.000	0.000	0.000	0.000
607	A	733	HIS	0	-0.002	0.006	15.244	-0.025	-0.025	0.000	0.000	0.000	0.000
608	A	734	VAL	0	-0.013	-0.016	16.834	-0.012	-0.012	0.000	0.000	0.000	0.000
609	A	735	ARG	1	0.944	0.969	10.317	-0.523	-0.523	0.000	0.000	0.000	0.000
610	A	736	VAL	0	-0.023	-0.002	13.020	-0.054	-0.054	0.000	0.000	0.000	0.000
611	A	737	PHE	0	0.020	-0.015	7.070	0.028	0.028	0.000	0.000	0.000	0.000
612	A	738	GLU	-1	-0.856	-0.927	9.950	0.094	0.094	0.000	0.000	0.000	0.000
613	A	739	MET	0	-0.056	-0.041	9.061	0.015	0.015	0.000	0.000	0.000	0.000
614	A	740	ASP	-1	-0.958	-0.965	9.607	-0.209	-0.209	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)