FMO DATABASE

FMODB ID: LRRK9

Calculation Name: 1FFV-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (molybdopterin-cytosine dinucleotide-s,s)-dioxo-aqua-molybdenum(v) | flavin-adenine dinucleotide | c-gamma-hydroxy arginine | s-selanyl cysteine | fe2/s2 (inorganic) cluster

Ligand 3-letter code: PCD | FAD | ARO | CSZ | FES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FFV

Chain ID: B

ChEMBL ID:

UniProt ID: P19913

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	797
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-20557553.20771
FMO2-HF: Nuclear repulsion	20251492.353589
FMO2-HF: Total energy	-306060.85412
FMO2-MP2: Total energy	-306946.491619

3D Structure Molmil

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(B:7:ASP)

Summations of interaction energy for fragment #1(B:7:ASP)

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.
-54.731	-55.441	16.972	-7.569	-8.691	0.085

Interaction energy analysis for fragmet #1(B:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.006

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	B	9	GLU	-1	-0.856	-0.931	3.564	-19.312	-17.156	0.002	-0.815	-1.342	0.000
4	B	10	ALA	0	-0.046	-0.020	2.747	3.208	4.278	0.222	-0.440	-0.852	-0.002
5	B	11	ARG	1	0.748	0.843	1.848	-49.837	-53.939	16.750	-6.313	-6.335	0.087
597	B	603	GLU	-1	-0.815	-0.896	5.365	9.812	9.891	-0.001	-0.001	-0.076	0.000
600	B	606	ARG	1	0.808	0.904	5.172	-17.688	-17.601	-0.001	0.000	-0.086	0.000
6	B	12	GLU	-1	-0.903	-0.960	6.003	-2.268	-2.268	0.000	0.000	0.000	0.000
7	B	13	LEU	0	-0.013	-0.014	7.468	0.577	0.577	0.000	0.000	0.000	0.000
8	B	14	ALA	0	-0.039	-0.012	8.162	0.494	0.494	0.000	0.000	0.000	0.000
9	B	15	LEU	0	-0.060	-0.013	9.844	0.257	0.257	0.000	0.000	0.000	0.000
10	B	16	ALA	0	0.003	0.005	12.214	-0.141	-0.141	0.000	0.000	0.000	0.000
11	B	17	GLY	0	0.056	0.044	14.010	0.129	0.129	0.000	0.000	0.000	0.000
12	B	18	MET	0	0.012	0.005	15.916	-0.188	-0.188	0.000	0.000	0.000	0.000
13	B	19	GLY	0	0.005	0.023	15.852	-0.230	-0.230	0.000	0.000	0.000	0.000
14	B	20	ALA	0	-0.009	0.000	15.175	-0.173	-0.173	0.000	0.000	0.000	0.000
15	B	21	SER	0	-0.019	-0.016	16.819	0.225	0.225	0.000	0.000	0.000	0.000
16	B	22	ARG	1	0.737	0.859	17.800	-0.357	-0.357	0.000	0.000	0.000	0.000
17	B	23	LEU	0	0.078	0.021	19.642	0.055	0.055	0.000	0.000	0.000	0.000
18	B	24	ARG	1	0.828	0.891	22.097	0.123	0.123	0.000	0.000	0.000	0.000
19	B	25	LYS	1	0.823	0.921	21.455	-0.831	-0.831	0.000	0.000	0.000	0.000
20	B	26	GLU	-1	-0.819	-0.903	25.127	0.209	0.209	0.000	0.000	0.000	0.000
21	B	27	ASP	-1	-0.811	-0.892	27.900	-0.036	-0.036	0.000	0.000	0.000	0.000
22	B	28	ALA	0	0.001	-0.002	27.776	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	29	ARG	1	0.787	0.882	29.800	-0.268	-0.268	0.000	0.000	0.000	0.000
24	B	30	PHE	0	0.012	0.009	32.469	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	31	ILE	0	-0.020	-0.012	30.009	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	32	GLN	0	-0.065	-0.035	31.701	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	33	GLY	0	-0.006	0.005	35.976	0.013	0.013	0.000	0.000	0.000	0.000
28	B	34	LYS	1	0.859	0.924	35.548	-0.198	-0.198	0.000	0.000	0.000	0.000
29	B	35	GLY	0	0.027	0.022	36.483	0.027	0.027	0.000	0.000	0.000	0.000
30	B	36	ASN	0	-0.069	-0.042	37.541	0.001	0.001	0.000	0.000	0.000	0.000
31	B	37	TYR	0	0.037	0.014	38.237	0.006	0.006	0.000	0.000	0.000	0.000
32	B	38	VAL	0	0.029	0.005	42.372	0.011	0.011	0.000	0.000	0.000	0.000
33	B	39	ASP	-1	-0.764	-0.844	45.645	0.104	0.104	0.000	0.000	0.000	0.000
34	B	40	ASP	-1	-0.863	-0.917	42.628	0.139	0.139	0.000	0.000	0.000	0.000
35	B	41	ILE	0	-0.027	-0.005	43.738	0.009	0.009	0.000	0.000	0.000	0.000
36	B	42	LYS	1	0.911	0.941	46.571	-0.169	-0.169	0.000	0.000	0.000	0.000
37	B	43	MET	0	0.019	0.015	48.671	0.014	0.014	0.000	0.000	0.000	0.000
38	B	44	PRO	0	-0.003	-0.019	50.472	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	45	GLY	0	0.021	0.016	53.688	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	46	MET	0	-0.060	-0.003	51.959	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	47	LEU	0	0.010	0.025	55.635	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	48	HIS	0	0.010	-0.004	54.338	0.012	0.012	0.000	0.000	0.000	0.000
43	B	49	MET	0	-0.049	-0.010	57.403	0.000	0.000	0.000	0.000	0.000	0.000
44	B	50	ASP	-1	-0.852	-0.925	58.230	0.050	0.050	0.000	0.000	0.000	0.000
45	B	51	ILE	0	-0.061	-0.043	58.218	0.004	0.004	0.000	0.000	0.000	0.000
46	B	52	VAL	0	0.035	0.024	62.303	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	53	ARG	1	0.772	0.836	58.015	-0.031	-0.031	0.000	0.000	0.000	0.000
48	B	54	ALA	0	0.001	0.007	65.283	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	55	PRO	0	0.015	0.014	66.697	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	56	ILE	0	0.010	0.009	69.071	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	57	ALA	0	0.022	0.010	67.577	0.003	0.003	0.000	0.000	0.000	0.000
52	B	58	HIS	0	-0.023	-0.022	68.339	0.006	0.006	0.000	0.000	0.000	0.000
53	B	59	GLY	0	0.042	0.017	71.085	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.934	0.973	73.011	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	61	ILE	0	-0.004	0.002	70.417	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	62	LYS	1	0.790	0.895	75.075	-0.014	-0.014	0.000	0.000	0.000	0.000
57	B	63	LYS	1	0.918	0.957	77.045	-0.036	-0.036	0.000	0.000	0.000	0.000
58	B	64	ILE	0	0.057	0.036	70.699	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	65	HIS	0	-0.127	-0.086	74.609	0.004	0.004	0.000	0.000	0.000	0.000
60	B	66	LYS	1	0.917	0.960	70.896	-0.072	-0.072	0.000	0.000	0.000	0.000
61	B	67	ASP	-1	-0.892	-0.947	73.316	0.058	0.058	0.000	0.000	0.000	0.000
62	B	68	ALA	0	-0.067	-0.037	75.199	0.002	0.002	0.000	0.000	0.000	0.000
63	B	69	ALA	0	0.059	0.042	69.755	0.000	0.000	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.025	-0.021	70.387	0.004	0.004	0.000	0.000	0.000	0.000
65	B	71	ALA	0	-0.050	-0.017	72.285	0.003	0.003	0.000	0.000	0.000	0.000
66	B	72	MET	0	-0.028	0.009	69.466	0.000	0.000	0.000	0.000	0.000	0.000
67	B	73	PRO	0	-0.044	-0.030	70.365	0.004	0.004	0.000	0.000	0.000	0.000
68	B	74	GLY	0	0.075	0.033	66.492	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	75	VAL	0	-0.036	-0.011	65.316	0.003	0.003	0.000	0.000	0.000	0.000
70	B	76	HIS	0	-0.081	-0.057	64.241	0.004	0.004	0.000	0.000	0.000	0.000
71	B	77	ALA	0	-0.025	-0.020	65.130	0.002	0.002	0.000	0.000	0.000	0.000
72	B	78	VAL	0	0.034	0.019	66.444	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	79	LEU	0	-0.080	-0.030	63.914	0.001	0.001	0.000	0.000	0.000	0.000
74	B	80	THR	0	0.007	-0.030	67.141	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	81	ALA	0	0.088	0.033	67.257	0.005	0.005	0.000	0.000	0.000	0.000
76	B	82	GLU	-1	-0.845	-0.917	68.310	0.065	0.065	0.000	0.000	0.000	0.000
77	B	83	ASP	-1	-0.835	-0.908	67.588	0.081	0.081	0.000	0.000	0.000	0.000
78	B	84	LEU	0	0.016	0.004	62.500	0.006	0.006	0.000	0.000	0.000	0.000
79	B	85	LYS	1	0.772	0.878	65.839	-0.053	-0.053	0.000	0.000	0.000	0.000
80	B	86	PRO	0	-0.062	-0.029	68.196	0.002	0.002	0.000	0.000	0.000	0.000
81	B	87	LEU	0	-0.013	-0.006	62.500	0.004	0.004	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.881	0.940	63.413	-0.096	-0.096	0.000	0.000	0.000	0.000
83	B	89	LEU	0	0.034	0.025	59.189	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	90	HIS	0	0.024	0.019	62.205	0.003	0.003	0.000	0.000	0.000	0.000
85	B	91	TRP	0	-0.006	-0.002	62.667	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	92	MET	0	-0.002	0.008	56.142	0.011	0.011	0.000	0.000	0.000	0.000
87	B	93	PRO	0	-0.010	0.001	55.912	-0.008	-0.008	0.000	0.000	0.000	0.000
88	B	94	THR	0	-0.029	-0.028	55.076	0.005	0.005	0.000	0.000	0.000	0.000
89	B	95	LEU	0	0.018	-0.008	48.513	0.003	0.003	0.000	0.000	0.000	0.000
90	B	96	ALA	0	-0.009	0.027	52.456	0.001	0.001	0.000	0.000	0.000	0.000
91	B	97	GLY	0	0.011	-0.005	54.832	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	98	ASP	-1	-0.772	-0.825	57.286	0.023	0.023	0.000	0.000	0.000	0.000
93	B	99	VAL	0	-0.053	-0.043	59.115	0.008	0.008	0.000	0.000	0.000	0.000
94	B	100	ALA	0	0.029	0.012	58.944	-0.008	-0.008	0.000	0.000	0.000	0.000
95	B	101	ALA	0	-0.013	-0.002	60.977	0.007	0.007	0.000	0.000	0.000	0.000
96	B	102	VAL	0	-0.082	-0.045	59.372	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	103	LEU	0	-0.014	-0.015	61.681	0.000	0.000	0.000	0.000	0.000	0.000
98	B	104	ALA	0	-0.043	-0.020	64.731	0.000	0.000	0.000	0.000	0.000	0.000
99	B	105	ASP	-1	-0.815	-0.913	67.524	0.054	0.054	0.000	0.000	0.000	0.000
100	B	106	GLU	-1	-0.936	-0.962	70.516	0.036	0.036	0.000	0.000	0.000	0.000
101	B	107	LYS	1	0.714	0.832	70.852	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	108	VAL	0	-0.015	0.015	68.104	0.004	0.004	0.000	0.000	0.000	0.000
103	B	109	HIS	0	0.007	-0.021	65.780	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	110	PHE	0	0.029	0.019	60.473	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	111	GLN	0	0.047	0.038	64.452	0.001	0.001	0.000	0.000	0.000	0.000
106	B	112	MET	0	-0.031	-0.022	60.427	0.000	0.000	0.000	0.000	0.000	0.000
107	B	113	GLN	0	0.039	0.053	62.202	0.001	0.001	0.000	0.000	0.000	0.000
108	B	114	GLU	-1	-0.777	-0.886	59.025	0.036	0.036	0.000	0.000	0.000	0.000
109	B	115	VAL	0	-0.035	-0.016	63.203	0.000	0.000	0.000	0.000	0.000	0.000
110	B	116	ALA	0	-0.015	-0.017	66.107	0.003	0.003	0.000	0.000	0.000	0.000
111	B	117	ILE	0	-0.006	0.004	61.435	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	118	VAL	0	-0.002	0.004	63.592	0.002	0.002	0.000	0.000	0.000	0.000
113	B	119	ILE	0	-0.018	-0.012	60.491	0.003	0.003	0.000	0.000	0.000	0.000
114	B	120	ALA	0	0.051	0.017	61.698	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	121	ASP	-1	-0.865	-0.929	60.813	0.115	0.115	0.000	0.000	0.000	0.000
116	B	122	ASP	-1	-0.887	-0.945	58.840	0.087	0.087	0.000	0.000	0.000	0.000
117	B	123	ARG	1	0.847	0.868	52.121	-0.086	-0.086	0.000	0.000	0.000	0.000
118	B	124	TYR	0	-0.053	-0.007	57.934	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	125	ILE	0	0.037	0.021	62.090	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	126	ALA	0	-0.038	-0.025	61.124	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	127	ALA	0	0.081	0.041	61.914	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	128	ASP	-1	-0.943	-0.974	63.777	0.042	0.042	0.000	0.000	0.000	0.000
123	B	129	ALA	0	-0.021	-0.030	66.274	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	130	VAL	0	-0.028	-0.015	63.600	0.000	0.000	0.000	0.000	0.000	0.000
125	B	131	GLU	-1	-0.918	-0.956	66.904	0.019	0.019	0.000	0.000	0.000	0.000
126	B	132	ALA	0	-0.084	-0.028	69.529	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	133	VAL	0	-0.071	-0.032	69.318	0.001	0.001	0.000	0.000	0.000	0.000
128	B	134	LYS	1	0.955	0.985	71.536	-0.034	-0.034	0.000	0.000	0.000	0.000
129	B	135	VAL	0	0.028	0.001	70.795	0.004	0.004	0.000	0.000	0.000	0.000
130	B	136	GLU	-1	-0.909	-0.933	74.120	0.023	0.023	0.000	0.000	0.000	0.000
131	B	137	TYR	0	0.058	0.001	70.044	0.002	0.002	0.000	0.000	0.000	0.000
132	B	138	ASP	-1	-0.879	-0.917	76.645	0.013	0.013	0.000	0.000	0.000	0.000
133	B	139	GLU	-1	-0.925	-0.968	74.888	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	140	LEU	0	-0.059	-0.027	74.217	0.001	0.001	0.000	0.000	0.000	0.000
135	B	141	PRO	0	-0.014	-0.007	74.562	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	142	VAL	0	0.018	0.021	69.479	0.002	0.002	0.000	0.000	0.000	0.000
137	B	143	VAL	0	-0.013	0.004	67.815	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	144	ILE	0	0.045	0.015	65.274	0.002	0.002	0.000	0.000	0.000	0.000
139	B	145	ASP	-1	-0.804	-0.908	65.090	-0.061	-0.061	0.000	0.000	0.000	0.000
140	B	146	PRO	0	-0.002	-0.013	62.376	0.004	0.004	0.000	0.000	0.000	0.000
141	B	147	ILE	0	-0.004	-0.003	65.540	0.003	0.003	0.000	0.000	0.000	0.000
142	B	148	ASP	-1	-0.855	-0.925	68.327	-0.042	-0.042	0.000	0.000	0.000	0.000
143	B	149	ALA	0	-0.031	-0.022	67.547	0.004	0.004	0.000	0.000	0.000	0.000
144	B	150	LEU	0	0.002	-0.002	66.273	0.004	0.004	0.000	0.000	0.000	0.000
145	B	151	LYS	1	0.862	0.944	70.528	0.042	0.042	0.000	0.000	0.000	0.000
146	B	152	PRO	0	-0.032	-0.027	74.166	0.003	0.003	0.000	0.000	0.000	0.000
147	B	153	ASP	-1	-0.921	-0.959	77.034	-0.024	-0.024	0.000	0.000	0.000	0.000
148	B	154	ALA	0	0.000	0.026	72.666	0.001	0.001	0.000	0.000	0.000	0.000
149	B	155	PRO	0	0.002	0.008	73.166	0.003	0.003	0.000	0.000	0.000	0.000
150	B	156	VAL	0	0.001	-0.006	72.735	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	157	LEU	0	0.030	0.030	67.309	0.003	0.003	0.000	0.000	0.000	0.000
152	B	158	ARG	1	0.763	0.834	63.162	-0.020	-0.020	0.000	0.000	0.000	0.000
153	B	159	GLU	-1	-0.839	-0.907	69.386	0.016	0.016	0.000	0.000	0.000	0.000
154	B	160	ASP	-1	-0.799	-0.882	67.208	0.030	0.030	0.000	0.000	0.000	0.000
155	B	161	LEU	0	-0.072	-0.041	65.263	0.004	0.004	0.000	0.000	0.000	0.000
156	B	162	ALA	0	0.038	0.019	69.820	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	163	GLY	0	-0.031	-0.017	73.517	0.003	0.003	0.000	0.000	0.000	0.000
158	B	164	LYS	1	0.898	0.965	66.508	-0.039	-0.039	0.000	0.000	0.000	0.000
159	B	165	THR	0	0.027	0.008	70.995	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	166	SER	0	-0.033	-0.014	66.066	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	167	GLY	0	0.056	0.023	63.682	0.003	0.003	0.000	0.000	0.000	0.000
162	B	168	ALA	0	-0.012	0.004	58.392	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	169	HIS	1	0.828	0.914	55.342	-0.018	-0.018	0.000	0.000	0.000	0.000
164	B	170	GLY	0	0.039	0.040	59.806	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	171	PRO	0	-0.015	-0.026	63.143	0.003	0.003	0.000	0.000	0.000	0.000
166	B	172	ARG	1	0.818	0.903	65.572	-0.009	-0.009	0.000	0.000	0.000	0.000
167	B	173	GLU	-1	-0.880	-0.920	67.734	-0.031	-0.031	0.000	0.000	0.000	0.000
168	B	174	HIS	0	0.000	-0.007	69.566	0.001	0.001	0.000	0.000	0.000	0.000
169	B	175	HIS	0	-0.032	-0.015	69.557	0.004	0.004	0.000	0.000	0.000	0.000
170	B	176	ASN	0	-0.003	-0.024	68.050	0.008	0.008	0.000	0.000	0.000	0.000
171	B	177	HIS	0	0.001	0.022	64.213	0.001	0.001	0.000	0.000	0.000	0.000
172	B	178	ILE	0	-0.045	0.008	60.187	0.006	0.006	0.000	0.000	0.000	0.000
173	B	179	PHE	0	0.025	-0.002	56.908	0.006	0.006	0.000	0.000	0.000	0.000
174	B	180	THR	0	0.006	-0.003	61.375	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	181	TRP	0	0.019	0.015	51.825	0.004	0.004	0.000	0.000	0.000	0.000
176	B	182	GLY	0	0.036	0.008	56.574	-0.007	-0.007	0.000	0.000	0.000	0.000
177	B	183	ALA	0	-0.029	0.003	52.817	0.007	0.007	0.000	0.000	0.000	0.000
178	B	184	GLY	0	0.088	0.043	54.124	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	185	ASP	-1	-0.854	-0.926	54.815	-0.072	-0.072	0.000	0.000	0.000	0.000
180	B	186	LYS	1	0.973	1.002	57.829	0.059	0.059	0.000	0.000	0.000	0.000
181	B	187	ALA	0	0.015	0.016	60.735	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	188	ALA	0	-0.006	-0.010	58.982	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	189	THR	0	0.009	0.000	57.879	-0.011	-0.011	0.000	0.000	0.000	0.000
184	B	190	ASP	-1	-0.850	-0.924	59.890	-0.090	-0.090	0.000	0.000	0.000	0.000
185	B	191	ALA	0	-0.041	-0.019	63.285	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	192	VAL	0	-0.024	-0.007	58.415	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	193	PHE	0	-0.003	-0.017	58.097	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	194	ALA	0	-0.060	-0.016	63.049	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	195	ASN	0	-0.077	-0.044	64.374	0.002	0.002	0.000	0.000	0.000	0.000
190	B	196	ALA	0	-0.013	0.010	61.141	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	197	PRO	0	-0.046	-0.013	61.416	0.001	0.001	0.000	0.000	0.000	0.000
192	B	198	VAL	0	0.002	0.003	59.239	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	199	THR	0	0.018	-0.001	60.395	0.003	0.003	0.000	0.000	0.000	0.000
194	B	200	VAL	0	-0.029	0.000	57.167	0.000	0.000	0.000	0.000	0.000	0.000
195	B	201	SER	0	0.012	0.000	59.897	0.003	0.003	0.000	0.000	0.000	0.000
196	B	202	GLN	0	-0.036	-0.019	57.630	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	203	HIS	0	0.000	0.000	59.030	0.001	0.001	0.000	0.000	0.000	0.000
198	B	204	MET	0	-0.027	0.000	54.451	-0.010	-0.010	0.000	0.000	0.000	0.000
199	B	205	TYR	0	-0.071	-0.057	57.651	0.007	0.007	0.000	0.000	0.000	0.000
200	B	206	TYR	0	0.024	0.003	47.783	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	207	PRO	0	0.023	0.001	53.748	0.010	0.010	0.000	0.000	0.000	0.000
202	B	208	ARG	1	0.792	0.885	53.835	0.035	0.035	0.000	0.000	0.000	0.000
203	B	209	VAL	0	0.007	0.003	49.991	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	210	HIS	0	0.066	0.012	50.809	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	211	PRO	0	-0.057	-0.026	46.045	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	212	CYS	0	-0.033	0.000	46.068	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	213	PRO	0	-0.037	0.011	44.199	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	214	LEU	0	0.053	0.025	42.465	0.007	0.007	0.000	0.000	0.000	0.000
209	B	215	GLU	-1	-0.806	-0.904	43.458	0.096	0.096	0.000	0.000	0.000	0.000
210	B	216	THR	0	-0.043	-0.016	45.354	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	217	CYS	0	-0.030	-0.022	47.274	0.011	0.011	0.000	0.000	0.000	0.000
212	B	218	GLY	0	0.049	0.015	48.705	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	219	CYS	0	-0.083	-0.044	48.553	0.006	0.006	0.000	0.000	0.000	0.000
214	B	220	VAL	0	-0.006	0.001	48.680	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	221	ALA	0	0.026	0.025	49.583	0.015	0.015	0.000	0.000	0.000	0.000
216	B	222	SER	0	0.027	-0.012	50.616	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	223	PHE	0	0.003	0.006	52.006	0.013	0.013	0.000	0.000	0.000	0.000
218	B	224	ASP	-1	-0.834	-0.915	52.858	0.235	0.235	0.000	0.000	0.000	0.000
219	B	225	PRO	0	-0.007	-0.013	54.819	0.004	0.004	0.000	0.000	0.000	0.000
220	B	226	ILE	0	-0.064	-0.027	56.103	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	227	LYS	1	0.894	0.962	49.149	-0.287	-0.287	0.000	0.000	0.000	0.000
222	B	228	GLY	0	-0.005	0.009	54.377	0.006	0.006	0.000	0.000	0.000	0.000
223	B	229	ASP	-1	-0.949	-0.981	50.472	0.270	0.270	0.000	0.000	0.000	0.000
224	B	230	LEU	0	0.019	0.017	51.120	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	231	THR	0	0.006	0.010	46.084	0.016	0.016	0.000	0.000	0.000	0.000
226	B	232	THR	0	-0.045	-0.038	47.268	-0.019	-0.019	0.000	0.000	0.000	0.000
227	B	233	TYR	0	0.006	0.013	42.785	0.015	0.015	0.000	0.000	0.000	0.000
228	B	234	ILE	0	-0.011	-0.010	44.788	-0.014	-0.014	0.000	0.000	0.000	0.000
229	B	235	THR	0	0.060	0.033	44.078	0.008	0.008	0.000	0.000	0.000	0.000
230	B	236	SER	0	-0.001	0.011	43.711	-0.013	-0.013	0.000	0.000	0.000	0.000
231	B	237	GLN	0	0.054	0.005	40.785	0.004	0.004	0.000	0.000	0.000	0.000
232	B	238	ALA	0	0.019	0.003	40.771	0.003	0.003	0.000	0.000	0.000	0.000
233	B	239	PRO	0	0.044	0.026	40.107	0.002	0.002	0.000	0.000	0.000	0.000
234	B	240	HIS	0	0.017	-0.015	37.480	-0.021	-0.021	0.000	0.000	0.000	0.000
235	B	241	VAL	0	0.045	0.029	42.787	0.001	0.001	0.000	0.000	0.000	0.000
236	B	242	VAL	0	-0.008	0.003	45.630	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	243	ARG	1	0.820	0.900	42.416	-0.282	-0.282	0.000	0.000	0.000	0.000
238	B	244	THR	0	-0.002	-0.006	46.722	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	245	VAL	0	0.000	-0.001	48.705	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	246	VAL	0	0.041	0.013	50.441	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	247	SER	0	-0.085	-0.032	50.715	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	248	MET	0	-0.037	-0.033	52.598	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	249	LEU	0	-0.034	-0.013	54.799	-0.007	-0.007	0.000	0.000	0.000	0.000
244	B	250	SER	0	-0.021	-0.026	54.675	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	251	GLY	0	-0.021	0.000	56.811	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	252	ILE	0	-0.009	0.006	52.984	0.008	0.008	0.000	0.000	0.000	0.000
247	B	253	PRO	0	0.021	0.023	52.432	0.001	0.001	0.000	0.000	0.000	0.000
248	B	254	GLU	-1	-0.690	-0.830	46.472	0.243	0.243	0.000	0.000	0.000	0.000
249	B	255	SER	0	-0.060	-0.028	46.692	0.004	0.004	0.000	0.000	0.000	0.000
250	B	256	LYS	1	0.818	0.911	47.515	-0.245	-0.245	0.000	0.000	0.000	0.000
251	B	257	VAL	0	0.033	0.017	48.512	-0.011	-0.011	0.000	0.000	0.000	0.000
252	B	258	ARG	1	0.814	0.882	40.192	-0.328	-0.328	0.000	0.000	0.000	0.000
253	B	259	ILE	0	0.030	0.031	43.693	-0.009	-0.009	0.000	0.000	0.000	0.000
254	B	260	VAL	0	-0.007	0.000	40.249	0.023	0.023	0.000	0.000	0.000	0.000
255	B	261	SER	0	0.013	-0.001	39.932	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	262	PRO	0	-0.072	-0.018	39.086	0.025	0.025	0.000	0.000	0.000	0.000
257	B	263	ASP	-1	-0.767	-0.852	35.739	0.217	0.217	0.000	0.000	0.000	0.000
258	B	264	ILE	0	-0.018	-0.022	38.231	-0.009	-0.009	0.000	0.000	0.000	0.000
259	B	265	GLY	0	0.007	0.002	38.804	-0.009	-0.009	0.000	0.000	0.000	0.000
260	B	266	GLY	0	0.014	0.009	39.450	-0.020	-0.020	0.000	0.000	0.000	0.000
261	B	267	GLY	0	0.034	-0.009	40.534	0.018	0.018	0.000	0.000	0.000	0.000
262	B	268	PHE	0	0.009	0.010	38.516	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	269	GLY	0	0.016	0.000	42.060	-0.013	-0.013	0.000	0.000	0.000	0.000
264	B	270	ASN	0	-0.006	-0.011	44.400	0.014	0.014	0.000	0.000	0.000	0.000
265	B	271	LYS	1	0.826	0.916	43.664	-0.042	-0.042	0.000	0.000	0.000	0.000
266	B	272	VAL	0	-0.045	-0.005	43.752	0.018	0.018	0.000	0.000	0.000	0.000
267	B	273	GLY	0	0.015	0.016	46.015	0.011	0.011	0.000	0.000	0.000	0.000
268	B	274	ILE	0	-0.004	-0.008	49.576	0.006	0.006	0.000	0.000	0.000	0.000
269	B	275	TYR	0	0.015	-0.015	49.707	-0.011	-0.011	0.000	0.000	0.000	0.000
270	B	276	PRO	0	0.050	0.034	54.087	0.011	0.011	0.000	0.000	0.000	0.000
271	B	277	GLY	0	0.074	0.035	56.077	0.006	0.006	0.000	0.000	0.000	0.000
272	B	278	TYR	0	0.017	-0.011	48.555	0.008	0.008	0.000	0.000	0.000	0.000
273	B	279	VAL	0	-0.003	0.004	54.067	0.009	0.009	0.000	0.000	0.000	0.000
274	B	280	CYS	0	-0.013	0.002	56.697	0.004	0.004	0.000	0.000	0.000	0.000
275	B	281	ALA	0	0.061	0.024	54.849	0.004	0.004	0.000	0.000	0.000	0.000
276	B	282	ILE	0	-0.035	-0.023	52.024	0.009	0.009	0.000	0.000	0.000	0.000
277	B	283	VAL	0	0.000	0.000	55.929	0.006	0.006	0.000	0.000	0.000	0.000
278	B	284	ALA	0	0.029	0.012	59.367	0.003	0.003	0.000	0.000	0.000	0.000
279	B	285	SER	0	-0.033	-0.025	55.868	0.006	0.006	0.000	0.000	0.000	0.000
280	B	286	ILE	0	-0.028	-0.028	56.705	0.006	0.006	0.000	0.000	0.000	0.000
281	B	287	VAL	0	-0.049	-0.022	59.374	0.002	0.002	0.000	0.000	0.000	0.000
282	B	288	LEU	0	-0.021	-0.011	61.063	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	289	GLY	0	-0.034	0.000	59.683	0.003	0.003	0.000	0.000	0.000	0.000
284	B	290	ARG	1	0.882	0.939	56.931	-0.130	-0.130	0.000	0.000	0.000	0.000
285	B	291	PRO	0	-0.013	-0.002	52.720	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	292	VAL	0	0.002	0.015	54.598	-0.008	-0.008	0.000	0.000	0.000	0.000
287	B	293	LYS	1	0.773	0.891	49.509	-0.127	-0.127	0.000	0.000	0.000	0.000
288	B	294	TRP	0	0.033	0.021	52.875	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	295	VAL	0	-0.017	-0.037	50.153	0.009	0.009	0.000	0.000	0.000	0.000
290	B	296	GLU	-1	-0.745	-0.842	51.634	0.029	0.029	0.000	0.000	0.000	0.000
291	B	297	ASP	-1	-0.815	-0.901	52.688	0.023	0.023	0.000	0.000	0.000	0.000
292	B	298	ARG	1	0.755	0.853	47.772	0.014	0.014	0.000	0.000	0.000	0.000
293	B	299	VAL	0	0.069	0.032	53.696	-0.006	-0.006	0.000	0.000	0.000	0.000
294	B	300	GLU	-1	-0.732	-0.831	55.985	0.036	0.036	0.000	0.000	0.000	0.000
295	B	301	ASN	0	-0.037	-0.023	49.750	-0.014	-0.014	0.000	0.000	0.000	0.000
296	B	302	ILE	0	0.013	0.010	52.503	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	303	SER	0	-0.011	-0.027	54.439	-0.006	-0.006	0.000	0.000	0.000	0.000
298	B	304	THR	0	-0.100	-0.061	56.375	0.003	0.003	0.000	0.000	0.000	0.000
299	B	305	THR	0	-0.038	-0.011	51.523	0.003	0.003	0.000	0.000	0.000	0.000
300	B	306	ALA	0	-0.011	-0.011	50.043	-0.009	-0.009	0.000	0.000	0.000	0.000
301	B	307	PHE	0	0.000	0.003	50.569	-0.006	-0.006	0.000	0.000	0.000	0.000
302	B	308	ALA	0	-0.034	-0.017	48.901	0.004	0.004	0.000	0.000	0.000	0.000
303	B	309	ARG	1	0.801	0.896	45.833	0.107	0.107	0.000	0.000	0.000	0.000
304	B	310	ASP	-1	-0.730	-0.838	52.458	-0.053	-0.053	0.000	0.000	0.000	0.000
305	B	311	TYR	0	0.006	0.002	53.008	0.004	0.004	0.000	0.000	0.000	0.000
306	B	312	HIS	1	0.870	0.942	56.234	0.066	0.066	0.000	0.000	0.000	0.000
307	B	313	MET	0	-0.026	-0.004	52.411	0.008	0.008	0.000	0.000	0.000	0.000
308	B	314	ASP	-1	-0.833	-0.893	58.070	-0.103	-0.103	0.000	0.000	0.000	0.000
309	B	315	GLY	0	0.030	0.012	56.571	0.003	0.003	0.000	0.000	0.000	0.000
310	B	316	GLU	-1	-0.801	-0.886	57.453	-0.110	-0.110	0.000	0.000	0.000	0.000
311	B	317	LEU	0	0.001	-0.009	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	318	ALA	0	0.029	0.025	56.957	0.000	0.000	0.000	0.000	0.000	0.000
313	B	319	ALA	0	0.034	0.005	56.035	-0.007	-0.007	0.000	0.000	0.000	0.000
314	B	320	THR	0	-0.031	-0.035	56.380	0.009	0.009	0.000	0.000	0.000	0.000
315	B	321	PRO	0	0.024	-0.010	57.373	-0.006	-0.006	0.000	0.000	0.000	0.000
316	B	322	ASP	-1	-0.820	-0.882	54.126	-0.237	-0.237	0.000	0.000	0.000	0.000
317	B	323	GLY	0	0.061	0.019	53.458	-0.013	-0.013	0.000	0.000	0.000	0.000
318	B	324	LYS	1	0.870	0.958	51.803	0.200	0.200	0.000	0.000	0.000	0.000
319	B	325	ILE	0	0.029	0.001	50.058	0.013	0.013	0.000	0.000	0.000	0.000
320	B	326	LEU	0	-0.083	-0.046	53.223	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	327	GLY	0	0.010	-0.014	54.924	0.007	0.007	0.000	0.000	0.000	0.000
322	B	328	LEU	0	-0.004	0.018	51.401	-0.005	-0.005	0.000	0.000	0.000	0.000
323	B	329	ARG	1	0.748	0.819	55.283	0.110	0.110	0.000	0.000	0.000	0.000
324	B	330	VAL	0	0.019	0.007	53.913	-0.005	-0.005	0.000	0.000	0.000	0.000
325	B	331	ASN	0	-0.025	-0.014	57.409	0.014	0.014	0.000	0.000	0.000	0.000
326	B	332	VAL	0	0.021	0.018	55.514	-0.006	-0.006	0.000	0.000	0.000	0.000
327	B	333	VAL	0	-0.017	0.003	58.998	0.008	0.008	0.000	0.000	0.000	0.000
328	B	334	ALA	0	0.018	-0.001	57.153	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	335	ASP	-1	-0.772	-0.838	58.658	-0.029	-0.029	0.000	0.000	0.000	0.000
330	B	336	HIS	0	0.003	-0.042	55.280	-0.011	-0.011	0.000	0.000	0.000	0.000
331	B	337	GLY	0	-0.017	0.010	58.328	0.006	0.006	0.000	0.000	0.000	0.000
332	B	338	ALA	0	0.037	0.012	60.614	0.001	0.001	0.000	0.000	0.000	0.000
333	B	339	PHE	0	-0.017	-0.027	59.928	0.004	0.004	0.000	0.000	0.000	0.000
334	B	340	ASP	-1	-0.789	-0.892	56.628	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	341	ALA	0	-0.028	-0.015	54.921	0.009	0.009	0.000	0.000	0.000	0.000
336	B	342	CYS	0	-0.076	-0.016	51.806	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	343	ALA	0	-0.006	-0.002	47.837	0.009	0.009	0.000	0.000	0.000	0.000
338	B	344	ASP	-1	-0.777	-0.912	48.218	-0.033	-0.033	0.000	0.000	0.000	0.000
339	B	345	PRO	0	-0.019	-0.012	45.757	0.013	0.013	0.000	0.000	0.000	0.000
340	B	346	THR	0	-0.027	-0.045	48.442	-0.011	-0.011	0.000	0.000	0.000	0.000
341	B	347	LYS	1	0.799	0.896	49.660	-0.061	-0.061	0.000	0.000	0.000	0.000
342	B	348	PHE	0	-0.060	-0.021	48.350	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	349	PRO	0	0.016	0.013	51.741	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	350	ALA	0	0.027	0.011	52.861	-0.003	-0.003	0.000	0.000	0.000	0.000
345	B	351	GLY	0	0.038	0.025	48.706	-0.012	-0.012	0.000	0.000	0.000	0.000
346	B	352	LEU	0	-0.067	-0.050	43.226	0.004	0.004	0.000	0.000	0.000	0.000
347	B	353	PHE	0	0.053	0.029	47.002	-0.016	-0.016	0.000	0.000	0.000	0.000
348	B	354	HIS	0	0.041	0.009	48.377	-0.014	-0.014	0.000	0.000	0.000	0.000
349	B	355	ILE	0	-0.006	0.009	42.227	-0.004	-0.004	0.000	0.000	0.000	0.000
350	B	356	CYS	0	-0.055	-0.025	46.080	-0.016	-0.016	0.000	0.000	0.000	0.000
351	B	357	SER	0	0.019	0.006	45.911	0.001	0.001	0.000	0.000	0.000	0.000
352	B	358	GLY	0	-0.006	0.003	44.693	-0.013	-0.013	0.000	0.000	0.000	0.000
353	B	359	SER	0	-0.019	-0.011	40.546	0.003	0.003	0.000	0.000	0.000	0.000
354	B	360	TYR	0	-0.048	-0.073	42.583	-0.026	-0.026	0.000	0.000	0.000	0.000
355	B	361	ASP	-1	-0.824	-0.869	45.285	-0.210	-0.210	0.000	0.000	0.000	0.000
356	B	362	ILE	0	-0.025	0.010	46.838	0.005	0.005	0.000	0.000	0.000	0.000
357	B	363	PRO	0	-0.015	0.000	50.310	0.011	0.011	0.000	0.000	0.000	0.000
358	B	364	ARG	1	0.836	0.896	52.414	0.129	0.129	0.000	0.000	0.000	0.000
359	B	365	ALA	0	0.053	0.019	52.992	-0.008	-0.008	0.000	0.000	0.000	0.000
360	B	366	HIS	0	-0.076	-0.030	55.007	0.011	0.011	0.000	0.000	0.000	0.000
361	B	367	CYS	0	-0.023	0.008	53.644	-0.004	-0.004	0.000	0.000	0.000	0.000
362	B	368	SER	0	-0.014	-0.001	56.107	0.011	0.011	0.000	0.000	0.000	0.000
363	B	369	VAL	0	0.036	0.005	54.818	-0.006	-0.006	0.000	0.000	0.000	0.000
364	B	370	LYS	1	0.822	0.895	58.308	0.049	0.049	0.000	0.000	0.000	0.000
365	B	371	GLY	0	0.042	0.035	59.969	-0.004	-0.004	0.000	0.000	0.000	0.000
366	B	372	VAL	0	-0.047	-0.039	60.635	0.004	0.004	0.000	0.000	0.000	0.000
367	B	373	TYR	0	-0.036	-0.038	61.967	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	374	THR	0	-0.037	-0.049	62.814	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	375	ASN	0	-0.007	-0.010	64.273	0.001	0.001	0.000	0.000	0.000	0.000
370	B	376	LYS	1	0.800	0.899	60.728	0.044	0.044	0.000	0.000	0.000	0.000
371	B	377	ALA	0	0.054	0.037	58.069	0.004	0.004	0.000	0.000	0.000	0.000
372	B	378	PRO	0	-0.019	0.003	57.029	-0.007	-0.007	0.000	0.000	0.000	0.000
373	B	379	GLY	0	0.025	-0.007	53.472	0.001	0.001	0.000	0.000	0.000	0.000
374	B	380	GLY	0	-0.003	0.005	52.502	0.001	0.001	0.000	0.000	0.000	0.000
375	B	381	VAL	0	-0.043	-0.028	46.681	-0.015	-0.015	0.000	0.000	0.000	0.000
376	B	382	ALA	0	0.021	-0.001	46.410	0.013	0.013	0.000	0.000	0.000	0.000
377	B	383	TYR	0	-0.041	-0.047	44.186	-0.014	-0.014	0.000	0.000	0.000	0.000
378	B	384	ARG	1	0.712	0.828	35.966	0.158	0.158	0.000	0.000	0.000	0.000
379	B	385	CYS	0	0.001	0.014	42.119	-0.011	-0.011	0.000	0.000	0.000	0.000
380	B	386	SER	0	-0.074	-0.078	39.833	0.004	0.004	0.000	0.000	0.000	0.000
381	B	387	PHE	0	-0.007	-0.005	42.241	0.006	0.006	0.000	0.000	0.000	0.000
382	B	388	ARG	1	0.897	0.942	45.863	0.053	0.053	0.000	0.000	0.000	0.000
383	B	389	VAL	0	0.032	0.024	42.445	-0.008	-0.008	0.000	0.000	0.000	0.000
384	B	390	THR	0	0.004	-0.014	44.168	-0.013	-0.013	0.000	0.000	0.000	0.000
385	B	391	GLU	-1	-0.798	-0.888	45.993	-0.107	-0.107	0.000	0.000	0.000	0.000
386	B	392	ALA	0	-0.019	0.001	46.989	-0.005	-0.005	0.000	0.000	0.000	0.000
387	B	393	VAL	0	0.003	-0.010	42.985	-0.009	-0.009	0.000	0.000	0.000	0.000
388	B	394	TYR	0	0.001	-0.018	46.270	-0.009	-0.009	0.000	0.000	0.000	0.000
389	B	395	LEU	0	0.037	0.000	48.684	-0.006	-0.006	0.000	0.000	0.000	0.000
390	B	396	ILE	0	-0.015	0.001	46.927	-0.004	-0.004	0.000	0.000	0.000	0.000
391	B	397	GLU	-1	-0.698	-0.810	45.100	-0.282	-0.282	0.000	0.000	0.000	0.000
392	B	398	ARG	1	0.828	0.898	48.423	0.192	0.192	0.000	0.000	0.000	0.000
393	B	399	MET	0	-0.048	-0.002	51.793	0.004	0.004	0.000	0.000	0.000	0.000
394	B	400	VAL	0	0.010	0.005	48.268	0.001	0.001	0.000	0.000	0.000	0.000
395	B	401	ASP	-1	-0.813	-0.903	49.734	-0.257	-0.257	0.000	0.000	0.000	0.000
396	B	402	VAL	0	0.004	0.001	52.221	0.000	0.000	0.000	0.000	0.000	0.000
397	B	403	LEU	0	-0.035	-0.014	53.484	0.004	0.004	0.000	0.000	0.000	0.000
398	B	404	ALA	0	0.000	-0.005	52.079	0.001	0.001	0.000	0.000	0.000	0.000
399	B	405	GLN	0	0.015	0.000	54.163	-0.009	-0.009	0.000	0.000	0.000	0.000
400	B	406	LYS	1	0.850	0.931	56.883	0.160	0.160	0.000	0.000	0.000	0.000
401	B	407	LEU	0	-0.044	-0.025	55.264	0.006	0.006	0.000	0.000	0.000	0.000
402	B	408	ASN	0	-0.073	-0.020	57.447	-0.006	-0.006	0.000	0.000	0.000	0.000
403	B	409	MET	0	-0.008	0.008	51.827	-0.008	-0.008	0.000	0.000	0.000	0.000
404	B	410	ASP	-1	-0.713	-0.838	47.619	-0.339	-0.339	0.000	0.000	0.000	0.000
405	B	411	LYS	1	0.829	0.895	48.361	0.252	0.252	0.000	0.000	0.000	0.000
406	B	412	ALA	0	0.033	0.016	43.696	0.001	0.001	0.000	0.000	0.000	0.000
407	B	413	GLU	-1	-0.981	-0.986	45.245	-0.319	-0.319	0.000	0.000	0.000	0.000
408	B	414	ILE	0	0.022	0.003	47.218	0.001	0.001	0.000	0.000	0.000	0.000
409	B	415	ARG	1	0.769	0.883	43.997	0.296	0.296	0.000	0.000	0.000	0.000
410	B	416	ALA	0	0.015	0.002	42.885	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	417	LYS	1	0.809	0.912	43.862	0.270	0.270	0.000	0.000	0.000	0.000
412	B	418	ASN	0	-0.025	-0.035	46.722	0.020	0.020	0.000	0.000	0.000	0.000
413	B	419	PHE	0	-0.014	-0.007	39.934	0.009	0.009	0.000	0.000	0.000	0.000
414	B	420	ILE	0	-0.027	0.011	40.384	-0.003	-0.003	0.000	0.000	0.000	0.000
415	B	421	ARG	1	0.826	0.879	39.818	0.290	0.290	0.000	0.000	0.000	0.000
416	B	422	LYS	1	0.880	0.925	29.784	0.673	0.673	0.000	0.000	0.000	0.000
417	B	423	GLU	-1	-0.846	-0.907	36.129	-0.351	-0.351	0.000	0.000	0.000	0.000
418	B	424	GLN	0	-0.056	-0.033	38.105	0.009	0.009	0.000	0.000	0.000	0.000
419	B	425	PHE	0	-0.041	0.006	35.936	0.023	0.023	0.000	0.000	0.000	0.000
420	B	426	PRO	0	-0.013	-0.009	36.416	-0.016	-0.016	0.000	0.000	0.000	0.000
421	B	427	TYR	0	-0.008	-0.030	38.268	0.013	0.013	0.000	0.000	0.000	0.000
422	B	428	THR	0	-0.037	-0.012	41.464	0.016	0.016	0.000	0.000	0.000	0.000
423	B	429	THR	0	0.053	0.025	44.347	0.001	0.001	0.000	0.000	0.000	0.000
424	B	430	GLN	0	-0.019	-0.020	46.695	0.014	0.014	0.000	0.000	0.000	0.000
425	B	431	PHE	0	-0.032	-0.032	48.681	0.013	0.013	0.000	0.000	0.000	0.000
426	B	432	GLY	0	-0.019	-0.008	48.102	0.013	0.013	0.000	0.000	0.000	0.000
427	B	433	PHE	0	-0.037	-0.011	43.156	0.010	0.010	0.000	0.000	0.000	0.000
428	B	434	GLU	-1	-0.896	-0.942	39.254	-0.120	-0.120	0.000	0.000	0.000	0.000
429	B	435	TYR	0	-0.008	-0.025	38.581	0.009	0.009	0.000	0.000	0.000	0.000
430	B	436	ASP	-1	-0.718	-0.834	33.484	-0.238	-0.238	0.000	0.000	0.000	0.000
431	B	437	SER	0	-0.039	-0.048	30.885	-0.009	-0.009	0.000	0.000	0.000	0.000
432	B	438	GLY	0	0.007	0.007	33.966	0.006	0.006	0.000	0.000	0.000	0.000
433	B	439	ASP	-1	-0.822	-0.888	31.639	-0.636	-0.636	0.000	0.000	0.000	0.000
434	B	440	TYR	0	0.051	0.039	34.090	-0.023	-0.023	0.000	0.000	0.000	0.000
435	B	441	HIS	0	0.016	0.004	36.857	-0.026	-0.026	0.000	0.000	0.000	0.000
436	B	442	THR	0	-0.058	-0.046	30.981	-0.019	-0.019	0.000	0.000	0.000	0.000
437	B	443	ALA	0	0.003	0.001	32.940	-0.032	-0.032	0.000	0.000	0.000	0.000
438	B	444	LEU	0	0.017	0.008	33.882	-0.007	-0.007	0.000	0.000	0.000	0.000
439	B	445	LYS	1	0.808	0.888	35.466	0.647	0.647	0.000	0.000	0.000	0.000
440	B	446	LYS	1	0.849	0.917	27.258	0.910	0.910	0.000	0.000	0.000	0.000
441	B	447	VAL	0	0.023	0.018	33.982	-0.014	-0.014	0.000	0.000	0.000	0.000
442	B	448	LEU	0	-0.018	-0.016	36.181	0.011	0.011	0.000	0.000	0.000	0.000
443	B	449	ASP	-1	-0.841	-0.909	35.449	-0.644	-0.644	0.000	0.000	0.000	0.000
444	B	450	ALA	0	-0.018	0.002	33.742	0.003	0.003	0.000	0.000	0.000	0.000
445	B	451	VAL	0	-0.047	-0.036	35.660	0.007	0.007	0.000	0.000	0.000	0.000
446	B	452	ASP	-1	-0.863	-0.931	39.054	-0.474	-0.474	0.000	0.000	0.000	0.000
447	B	453	TYR	0	-0.025	-0.036	41.231	0.030	0.030	0.000	0.000	0.000	0.000
448	B	454	PRO	0	-0.021	-0.010	42.976	0.025	0.025	0.000	0.000	0.000	0.000
449	B	455	ALA	0	0.019	0.019	44.652	0.024	0.024	0.000	0.000	0.000	0.000
450	B	456	LEU	0	0.007	0.003	43.197	0.024	0.024	0.000	0.000	0.000	0.000
451	B	457	ARG	1	0.829	0.879	46.874	0.336	0.336	0.000	0.000	0.000	0.000
452	B	458	ALA	0	-0.016	0.000	49.340	0.019	0.019	0.000	0.000	0.000	0.000
453	B	459	GLU	-1	-0.778	-0.861	48.324	-0.331	-0.331	0.000	0.000	0.000	0.000
454	B	460	GLN	0	-0.023	-0.037	51.030	0.011	0.011	0.000	0.000	0.000	0.000
455	B	461	ALA	0	-0.034	-0.020	52.852	0.016	0.016	0.000	0.000	0.000	0.000
456	B	462	ALA	0	-0.024	-0.018	54.639	0.012	0.012	0.000	0.000	0.000	0.000
457	B	463	ARG	1	0.760	0.853	51.213	0.292	0.292	0.000	0.000	0.000	0.000
458	B	464	ARG	1	0.871	0.943	54.382	0.262	0.262	0.000	0.000	0.000	0.000
459	B	465	ALA	0	-0.039	-0.002	58.851	0.010	0.010	0.000	0.000	0.000	0.000
460	B	466	ASP	-1	-0.846	-0.909	60.463	-0.206	-0.206	0.000	0.000	0.000	0.000
461	B	467	PRO	0	-0.014	-0.004	61.765	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	468	ASN	0	-0.071	-0.051	64.162	0.012	0.012	0.000	0.000	0.000	0.000
463	B	469	SER	0	-0.001	0.005	58.594	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	470	PRO	0	0.007	0.008	58.463	0.004	0.004	0.000	0.000	0.000	0.000
465	B	471	THR	0	-0.027	-0.014	54.827	-0.002	-0.002	0.000	0.000	0.000	0.000
466	B	472	LEU	0	-0.015	0.009	56.293	-0.003	-0.003	0.000	0.000	0.000	0.000
467	B	473	MET	0	0.000	0.006	48.400	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	474	GLY	0	-0.002	0.021	51.153	0.006	0.006	0.000	0.000	0.000	0.000
469	B	475	ILE	0	-0.055	-0.036	45.601	-0.013	-0.013	0.000	0.000	0.000	0.000
470	B	476	GLY	0	0.007	0.012	46.652	0.011	0.011	0.000	0.000	0.000	0.000
471	B	477	LEU	0	-0.050	-0.030	41.379	-0.022	-0.022	0.000	0.000	0.000	0.000
472	B	478	VAL	0	-0.006	0.007	41.714	0.019	0.019	0.000	0.000	0.000	0.000
473	B	479	THR	0	-0.062	-0.043	40.212	-0.032	-0.032	0.000	0.000	0.000	0.000
474	B	480	PHE	0	0.006	0.026	37.494	0.021	0.021	0.000	0.000	0.000	0.000
475	B	481	THR	0	-0.003	-0.004	38.099	-0.032	-0.032	0.000	0.000	0.000	0.000
476	B	482	GLU	-1	-0.759	-0.861	37.533	-0.145	-0.145	0.000	0.000	0.000	0.000
477	B	483	VAL	0	-0.051	-0.026	38.814	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	484	VAL	0	0.004	0.014	35.165	0.020	0.020	0.000	0.000	0.000	0.000
479	B	485	GLY	0	-0.029	-0.028	36.235	0.001	0.001	0.000	0.000	0.000	0.000
480	B	486	ALA	0	-0.012	-0.008	36.938	0.009	0.009	0.000	0.000	0.000	0.000
481	B	487	GLY	0	0.071	0.011	39.105	0.019	0.019	0.000	0.000	0.000	0.000
482	B	488	PRO	0	0.017	0.024	39.760	0.017	0.017	0.000	0.000	0.000	0.000
483	B	489	SER	0	-0.018	-0.037	41.459	-0.014	-0.014	0.000	0.000	0.000	0.000
484	B	490	LYS	1	0.922	0.967	43.765	-0.035	-0.035	0.000	0.000	0.000	0.000
485	B	491	MET	0	-0.089	-0.053	43.524	-0.008	-0.008	0.000	0.000	0.000	0.000
486	B	492	CYS	0	-0.004	0.014	43.356	-0.012	-0.012	0.000	0.000	0.000	0.000
487	B	493	ASP	-1	-0.792	-0.880	44.629	0.092	0.092	0.000	0.000	0.000	0.000
488	B	494	ILE	0	0.056	0.022	45.100	-0.016	-0.016	0.000	0.000	0.000	0.000
489	B	495	LEU	0	-0.006	-0.001	47.770	0.014	0.014	0.000	0.000	0.000	0.000
490	B	496	GLY	0	0.000	0.008	50.092	0.009	0.009	0.000	0.000	0.000	0.000
491	B	497	VAL	0	-0.039	-0.017	43.866	0.011	0.011	0.000	0.000	0.000	0.000
492	B	498	GLY	0	0.009	0.002	44.130	-0.013	-0.013	0.000	0.000	0.000	0.000
493	B	499	MET	0	-0.047	0.000	41.241	0.011	0.011	0.000	0.000	0.000	0.000
494	B	500	PHE	0	0.025	0.020	37.543	-0.008	-0.008	0.000	0.000	0.000	0.000
495	B	501	ASP	-1	-0.762	-0.880	34.257	0.215	0.215	0.000	0.000	0.000	0.000
496	B	502	SER	0	-0.062	-0.056	33.046	0.026	0.026	0.000	0.000	0.000	0.000
497	B	503	CYS	0	-0.069	-0.013	27.852	0.011	0.011	0.000	0.000	0.000	0.000
498	B	504	GLU	-1	-0.880	-0.920	29.458	0.674	0.674	0.000	0.000	0.000	0.000
499	B	505	ILE	0	0.007	-0.007	22.809	0.003	0.003	0.000	0.000	0.000	0.000
500	B	506	ARG	1	0.807	0.857	25.711	-0.836	-0.836	0.000	0.000	0.000	0.000
501	B	507	ILE	0	-0.004	0.011	19.561	0.023	0.023	0.000	0.000	0.000	0.000
502	B	508	HIS	0	0.015	0.021	22.366	-0.086	-0.086	0.000	0.000	0.000	0.000
503	B	509	PRO	0	0.011	-0.014	21.660	0.190	0.190	0.000	0.000	0.000	0.000
504	B	510	THR	0	-0.010	-0.010	19.814	0.102	0.102	0.000	0.000	0.000	0.000
505	B	511	GLY	0	0.028	0.013	17.101	0.303	0.303	0.000	0.000	0.000	0.000
506	B	512	SER	0	-0.019	0.008	17.574	0.065	0.065	0.000	0.000	0.000	0.000
507	B	513	ALA	0	0.007	-0.007	19.765	-0.032	-0.032	0.000	0.000	0.000	0.000
508	B	514	ILE	0	-0.047	-0.011	22.214	-0.069	-0.069	0.000	0.000	0.000	0.000
509	B	515	ALA	0	0.009	0.004	25.075	0.029	0.029	0.000	0.000	0.000	0.000
510	B	516	ARG	1	0.836	0.898	26.997	-0.628	-0.628	0.000	0.000	0.000	0.000
511	B	517	MET	0	0.009	-0.005	26.633	0.023	0.023	0.000	0.000	0.000	0.000
512	B	518	GLY	0	0.025	0.044	32.116	-0.007	-0.007	0.000	0.000	0.000	0.000
513	B	519	THR	0	-0.084	-0.056	32.896	-0.034	-0.034	0.000	0.000	0.000	0.000
514	B	520	ILE	0	0.014	-0.013	35.449	0.027	0.027	0.000	0.000	0.000	0.000
515	B	521	THR	0	-0.025	0.004	32.374	-0.054	-0.054	0.000	0.000	0.000	0.000
516	B	522	GLN	0	-0.047	-0.037	34.703	-0.008	-0.008	0.000	0.000	0.000	0.000
517	B	523	GLY	0	0.078	0.036	34.211	-0.020	-0.020	0.000	0.000	0.000	0.000
518	B	524	GLN	0	0.004	0.013	31.869	-0.002	-0.002	0.000	0.000	0.000	0.000
519	B	525	GLY	0	0.037	0.015	28.315	-0.024	-0.024	0.000	0.000	0.000	0.000
520	B	526	HIS	0	-0.024	-0.021	27.062	-0.038	-0.038	0.000	0.000	0.000	0.000
521	B	527	GLN	0	0.004	-0.003	26.903	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	528	THR	0	-0.011	-0.004	22.172	0.092	0.092	0.000	0.000	0.000	0.000
523	B	529	THR	0	0.004	-0.022	22.548	0.053	0.053	0.000	0.000	0.000	0.000
524	B	530	TYR	0	0.006	-0.039	23.305	-0.004	-0.004	0.000	0.000	0.000	0.000
525	B	531	ALA	0	0.017	0.014	21.203	0.080	0.080	0.000	0.000	0.000	0.000
526	B	532	GLN	0	-0.016	-0.026	18.490	0.188	0.188	0.000	0.000	0.000	0.000
527	B	533	ILE	0	-0.006	0.002	18.611	0.013	0.013	0.000	0.000	0.000	0.000
528	B	534	ILE	0	0.011	0.000	19.136	0.082	0.082	0.000	0.000	0.000	0.000
529	B	535	ALA	0	0.016	0.008	15.441	0.183	0.183	0.000	0.000	0.000	0.000
530	B	536	THR	0	-0.005	-0.002	14.502	0.301	0.301	0.000	0.000	0.000	0.000
531	B	537	GLU	-1	-0.826	-0.879	15.153	0.693	0.693	0.000	0.000	0.000	0.000
532	B	538	LEU	0	-0.035	-0.018	16.137	0.112	0.112	0.000	0.000	0.000	0.000
533	B	539	GLY	0	0.024	0.022	12.053	0.421	0.421	0.000	0.000	0.000	0.000
534	B	540	ILE	0	-0.048	-0.019	12.206	0.694	0.694	0.000	0.000	0.000	0.000
535	B	541	PRO	0	0.037	0.014	12.829	-0.421	-0.421	0.000	0.000	0.000	0.000
536	B	542	SER	0	0.027	-0.004	14.627	-0.100	-0.100	0.000	0.000	0.000	0.000
537	B	543	GLU	-1	-0.803	-0.889	17.255	0.563	0.563	0.000	0.000	0.000	0.000
538	B	544	VAL	0	-0.056	-0.035	16.956	-0.077	-0.077	0.000	0.000	0.000	0.000
539	B	545	ILE	0	-0.004	0.012	17.667	0.023	0.023	0.000	0.000	0.000	0.000
540	B	546	GLN	0	-0.002	-0.001	21.327	-0.131	-0.131	0.000	0.000	0.000	0.000
541	B	547	VAL	0	0.023	0.013	24.725	0.015	0.015	0.000	0.000	0.000	0.000
542	B	548	GLU	-1	-0.857	-0.896	27.331	0.521	0.521	0.000	0.000	0.000	0.000
543	B	549	GLU	-1	-0.718	-0.841	31.157	0.235	0.235	0.000	0.000	0.000	0.000
544	B	550	GLY	0	0.043	0.035	34.064	0.006	0.006	0.000	0.000	0.000	0.000
545	B	551	ASP	-1	-0.744	-0.848	37.257	0.346	0.346	0.000	0.000	0.000	0.000
546	B	552	THR	0	-0.044	-0.029	38.291	0.025	0.025	0.000	0.000	0.000	0.000
547	B	553	SER	0	-0.042	-0.030	40.681	-0.003	-0.003	0.000	0.000	0.000	0.000
548	B	554	THR	0	-0.068	-0.035	35.501	0.026	0.026	0.000	0.000	0.000	0.000
549	B	555	ALA	0	0.002	0.009	34.478	0.045	0.045	0.000	0.000	0.000	0.000
550	B	556	PRO	0	-0.013	0.012	32.566	-0.024	-0.024	0.000	0.000	0.000	0.000
551	B	557	TYR	0	0.005	-0.023	35.854	-0.022	-0.022	0.000	0.000	0.000	0.000
552	B	558	GLY	0	0.002	0.016	37.490	0.011	0.011	0.000	0.000	0.000	0.000
553	B	559	LEU	0	0.009	0.006	38.440	-0.007	-0.007	0.000	0.000	0.000	0.000
554	B	560	GLY	0	0.023	0.036	38.485	-0.019	-0.019	0.000	0.000	0.000	0.000
555	B	561	THR	0	-0.060	-0.043	35.357	-0.010	-0.010	0.000	0.000	0.000	0.000
556	B	562	TYR	0	0.004	-0.003	38.166	-0.016	-0.016	0.000	0.000	0.000	0.000
557	B	563	GLY	0	0.086	0.046	39.523	0.011	0.011	0.000	0.000	0.000	0.000
558	B	564	SER	0	-0.069	-0.067	34.652	-0.008	-0.008	0.000	0.000	0.000	0.000
559	B	565	ARG	1	0.765	0.852	34.407	-0.129	-0.129	0.000	0.000	0.000	0.000
560	B	566	SER	0	0.038	0.015	31.764	0.020	0.020	0.000	0.000	0.000	0.000
561	B	567	THR	0	0.008	0.009	27.441	0.055	0.055	0.000	0.000	0.000	0.000
562	B	568	PRO	0	0.006	0.014	29.809	0.028	0.028	0.000	0.000	0.000	0.000
563	B	569	VAL	0	0.002	0.008	32.123	0.018	0.018	0.000	0.000	0.000	0.000
564	B	570	ALA	0	0.058	0.032	31.389	0.041	0.041	0.000	0.000	0.000	0.000
565	B	571	GLY	0	-0.002	-0.010	27.350	0.058	0.058	0.000	0.000	0.000	0.000
566	B	572	ALA	0	-0.004	0.007	26.618	0.040	0.040	0.000	0.000	0.000	0.000
567	B	573	ALA	0	0.003	-0.006	27.920	0.057	0.057	0.000	0.000	0.000	0.000
568	B	574	ILE	0	-0.004	-0.013	23.888	0.080	0.080	0.000	0.000	0.000	0.000
569	B	575	ALA	0	0.029	0.017	23.178	0.106	0.106	0.000	0.000	0.000	0.000
570	B	576	LEU	0	-0.029	-0.013	23.784	0.088	0.088	0.000	0.000	0.000	0.000
571	B	577	ALA	0	-0.016	-0.006	26.346	0.053	0.053	0.000	0.000	0.000	0.000
572	B	578	ALA	0	0.018	0.009	20.691	0.099	0.099	0.000	0.000	0.000	0.000
573	B	579	ARG	1	0.795	0.839	21.275	-0.257	-0.257	0.000	0.000	0.000	0.000
574	B	580	LYS	1	0.812	0.910	22.536	-0.538	-0.538	0.000	0.000	0.000	0.000
575	B	581	ILE	0	-0.008	0.009	20.126	0.063	0.063	0.000	0.000	0.000	0.000
576	B	582	HIS	0	0.017	0.004	14.738	-0.077	-0.077	0.000	0.000	0.000	0.000
577	B	583	ALA	0	-0.005	-0.001	19.590	0.126	0.126	0.000	0.000	0.000	0.000
578	B	584	LYS	1	0.798	0.883	22.276	-1.133	-1.133	0.000	0.000	0.000	0.000
579	B	585	ALA	0	0.019	0.000	17.609	0.072	0.072	0.000	0.000	0.000	0.000
580	B	586	ARG	1	0.898	0.952	17.125	-1.274	-1.274	0.000	0.000	0.000	0.000
581	B	587	LYS	1	0.956	0.986	19.065	-0.907	-0.907	0.000	0.000	0.000	0.000
582	B	588	ILE	0	-0.014	-0.010	19.910	-0.031	-0.031	0.000	0.000	0.000	0.000
583	B	589	ALA	0	0.004	-0.002	16.062	0.085	0.085	0.000	0.000	0.000	0.000
584	B	590	ALA	0	-0.016	-0.014	18.041	0.078	0.078	0.000	0.000	0.000	0.000
585	B	591	HIS	0	0.009	0.002	20.332	-0.075	-0.075	0.000	0.000	0.000	0.000
586	B	592	MET	0	-0.050	-0.020	16.957	0.024	0.024	0.000	0.000	0.000	0.000
587	B	593	LEU	0	-0.055	-0.013	14.418	0.127	0.127	0.000	0.000	0.000	0.000
588	B	594	GLU	-1	-0.972	-0.971	18.730	1.439	1.439	0.000	0.000	0.000	0.000
589	B	595	VAL	0	-0.054	-0.014	18.420	-0.091	-0.091	0.000	0.000	0.000	0.000
590	B	596	ASN	0	-0.029	-0.017	21.725	-0.038	-0.038	0.000	0.000	0.000	0.000
591	B	597	GLU	-1	-0.860	-0.956	20.709	1.280	1.280	0.000	0.000	0.000	0.000
592	B	598	ASN	0	-0.038	-0.017	20.018	0.080	0.080	0.000	0.000	0.000	0.000
593	B	599	ASP	-1	-0.829	-0.917	19.731	0.972	0.972	0.000	0.000	0.000	0.000
594	B	600	LEU	0	-0.016	0.010	15.091	0.191	0.191	0.000	0.000	0.000	0.000
595	B	601	ASP	-1	-0.874	-0.938	13.232	0.815	0.815	0.000	0.000	0.000	0.000
596	B	602	TRP	0	-0.031	-0.021	12.208	0.815	0.815	0.000	0.000	0.000	0.000
598	B	604	VAL	0	0.000	0.010	6.736	2.544	2.544	0.000	0.000	0.000	0.000
599	B	605	ASP	-1	-0.769	-0.880	6.644	14.111	14.111	0.000	0.000	0.000	0.000
601	B	607	PHE	0	0.028	0.016	9.977	-0.567	-0.567	0.000	0.000	0.000	0.000
602	B	608	LYS	1	0.826	0.894	7.758	-3.286	-3.286	0.000	0.000	0.000	0.000
603	B	609	VAL	0	0.015	0.003	11.777	-0.660	-0.660	0.000	0.000	0.000	0.000
604	B	610	LYS	1	0.837	0.926	13.857	-0.911	-0.911	0.000	0.000	0.000	0.000
605	B	611	GLY	0	-0.019	-0.004	14.392	-0.164	-0.164	0.000	0.000	0.000	0.000
606	B	612	ASP	-1	-0.848	-0.904	13.914	2.759	2.759	0.000	0.000	0.000	0.000
607	B	613	ASP	-1	-0.822	-0.919	8.328	3.744	3.744	0.000	0.000	0.000	0.000
608	B	614	SER	0	-0.132	-0.080	9.013	1.613	1.613	0.000	0.000	0.000	0.000
609	B	615	LYS	1	0.870	0.942	11.147	-1.857	-1.857	0.000	0.000	0.000	0.000
610	B	616	PHE	0	0.004	-0.007	8.321	0.545	0.545	0.000	0.000	0.000	0.000
611	B	617	LYS	1	0.915	0.959	11.447	-4.083	-4.083	0.000	0.000	0.000	0.000
612	B	618	THR	0	0.000	-0.021	9.012	-0.149	-0.149	0.000	0.000	0.000	0.000
613	B	619	MET	0	0.043	0.018	11.602	-0.781	-0.781	0.000	0.000	0.000	0.000
614	B	620	ALA	0	0.002	-0.001	13.465	-0.523	-0.523	0.000	0.000	0.000	0.000
615	B	621	ASP	-1	-0.836	-0.899	12.965	4.783	4.783	0.000	0.000	0.000	0.000
616	B	622	ILE	0	-0.013	-0.009	15.204	-0.457	-0.457	0.000	0.000	0.000	0.000
617	B	623	ALA	0	-0.013	0.001	17.738	-0.319	-0.319	0.000	0.000	0.000	0.000
618	B	624	TRP	0	0.011	0.014	19.079	-0.275	-0.275	0.000	0.000	0.000	0.000
619	B	625	GLN	0	-0.035	-0.035	20.194	-0.126	-0.126	0.000	0.000	0.000	0.000
620	B	626	ALA	0	-0.008	-0.005	21.986	-0.182	-0.182	0.000	0.000	0.000	0.000
621	B	627	TYR	0	-0.080	-0.058	23.790	-0.223	-0.223	0.000	0.000	0.000	0.000
622	B	628	HIS	0	-0.054	-0.004	24.463	-0.092	-0.092	0.000	0.000	0.000	0.000
623	B	629	GLN	0	-0.034	-0.026	25.790	-0.068	-0.068	0.000	0.000	0.000	0.000
624	B	630	PRO	0	0.020	0.036	25.948	0.113	0.113	0.000	0.000	0.000	0.000
625	B	631	PRO	0	0.017	0.002	24.445	-0.056	-0.056	0.000	0.000	0.000	0.000
626	B	632	ALA	0	0.012	0.004	27.300	-0.071	-0.071	0.000	0.000	0.000	0.000
627	B	633	GLY	0	-0.023	-0.014	30.234	0.001	0.001	0.000	0.000	0.000	0.000
628	B	634	LEU	0	-0.064	-0.028	25.719	-0.021	-0.021	0.000	0.000	0.000	0.000
629	B	635	GLU	-1	-0.898	-0.942	29.823	0.772	0.772	0.000	0.000	0.000	0.000
630	B	636	PRO	0	0.013	-0.003	28.257	0.080	0.080	0.000	0.000	0.000	0.000
631	B	637	GLY	0	0.035	0.038	26.431	-0.056	-0.056	0.000	0.000	0.000	0.000
632	B	638	LEU	0	-0.012	-0.015	19.741	0.006	0.006	0.000	0.000	0.000	0.000
633	B	639	GLU	-1	-0.808	-0.878	23.831	0.978	0.978	0.000	0.000	0.000	0.000
634	B	640	ALA	0	-0.012	-0.003	25.968	-0.023	-0.023	0.000	0.000	0.000	0.000
635	B	641	VAL	0	0.061	0.038	27.831	-0.014	-0.014	0.000	0.000	0.000	0.000
636	B	642	HIS	0	-0.011	-0.004	29.324	0.046	0.046	0.000	0.000	0.000	0.000
637	B	643	TYR	0	0.048	0.028	31.256	-0.015	-0.015	0.000	0.000	0.000	0.000
638	B	644	TYR	0	-0.024	-0.025	32.094	-0.001	-0.001	0.000	0.000	0.000	0.000
639	B	645	ASP	-1	-0.737	-0.841	34.236	0.114	0.114	0.000	0.000	0.000	0.000
640	B	646	PRO	0	-0.035	0.005	35.208	0.006	0.006	0.000	0.000	0.000	0.000
641	B	647	PRO	0	-0.012	-0.007	34.900	-0.004	-0.004	0.000	0.000	0.000	0.000
642	B	648	ASN	0	-0.037	-0.030	37.284	-0.007	-0.007	0.000	0.000	0.000	0.000
643	B	649	PHE	0	0.044	0.021	37.075	0.019	0.019	0.000	0.000	0.000	0.000
644	B	650	THR	0	-0.065	-0.037	32.676	-0.020	-0.020	0.000	0.000	0.000	0.000
645	B	651	TYR	0	0.017	-0.006	34.850	0.007	0.007	0.000	0.000	0.000	0.000
646	B	652	PRO	0	-0.025	0.002	32.614	-0.035	-0.035	0.000	0.000	0.000	0.000
647	B	653	PHE	0	0.023	-0.008	32.091	0.022	0.022	0.000	0.000	0.000	0.000
648	B	654	GLY	0	0.036	0.022	34.110	-0.033	-0.033	0.000	0.000	0.000	0.000
649	B	655	ILE	0	-0.065	-0.029	35.901	0.023	0.023	0.000	0.000	0.000	0.000
650	B	656	TYR	0	-0.064	-0.049	35.431	-0.014	-0.014	0.000	0.000	0.000	0.000
651	B	657	LEU	0	0.009	0.006	39.169	0.018	0.018	0.000	0.000	0.000	0.000
652	B	658	CYS	0	-0.072	-0.019	40.718	-0.007	-0.007	0.000	0.000	0.000	0.000
653	B	659	VAL	0	-0.002	0.004	43.436	0.007	0.007	0.000	0.000	0.000	0.000
654	B	660	VAL	0	0.021	-0.004	45.753	0.001	0.001	0.000	0.000	0.000	0.000
655	B	661	ASP	-1	-0.734	-0.825	48.778	-0.307	-0.307	0.000	0.000	0.000	0.000
656	B	662	ILE	0	-0.019	-0.015	51.537	0.005	0.005	0.000	0.000	0.000	0.000
657	B	663	ASP	-1	-0.823	-0.901	54.725	-0.193	-0.193	0.000	0.000	0.000	0.000
658	B	664	ARG	1	0.817	0.880	57.404	0.195	0.195	0.000	0.000	0.000	0.000
659	B	665	ALA	0	-0.015	0.007	60.886	0.009	0.009	0.000	0.000	0.000	0.000
660	B	666	THR	0	-0.058	-0.074	58.312	0.008	0.008	0.000	0.000	0.000	0.000
661	B	667	GLY	0	-0.005	-0.005	59.012	0.007	0.007	0.000	0.000	0.000	0.000
662	B	668	GLU	-1	-0.921	-0.943	54.606	-0.180	-0.180	0.000	0.000	0.000	0.000
663	B	669	THR	0	0.001	0.002	50.339	-0.009	-0.009	0.000	0.000	0.000	0.000
664	B	670	LYS	1	0.954	0.988	46.261	0.279	0.279	0.000	0.000	0.000	0.000
665	B	671	VAL	0	0.037	0.008	43.547	-0.008	-0.008	0.000	0.000	0.000	0.000
666	B	672	ARG	1	0.665	0.781	44.660	0.341	0.341	0.000	0.000	0.000	0.000
667	B	673	ARG	1	0.788	0.855	36.557	0.522	0.522	0.000	0.000	0.000	0.000
668	B	674	PHE	0	0.059	0.012	38.197	0.028	0.028	0.000	0.000	0.000	0.000
669	B	675	TYR	0	-0.030	-0.016	31.766	-0.023	-0.023	0.000	0.000	0.000	0.000
670	B	676	ALA	0	0.009	-0.006	34.637	0.029	0.029	0.000	0.000	0.000	0.000
671	B	677	LEU	0	-0.044	0.000	31.177	-0.041	-0.041	0.000	0.000	0.000	0.000
672	B	678	ASP	-1	-0.784	-0.887	31.361	-0.351	-0.351	0.000	0.000	0.000	0.000
673	B	679	ASP	-1	-0.767	-0.833	29.171	-0.671	-0.671	0.000	0.000	0.000	0.000
674	B	680	CYS	0	-0.003	-0.016	27.993	0.031	0.031	0.000	0.000	0.000	0.000
675	B	681	GLY	0	0.034	0.029	26.934	0.046	0.046	0.000	0.000	0.000	0.000
676	B	682	THR	0	-0.068	-0.057	21.052	-0.128	-0.128	0.000	0.000	0.000	0.000
677	B	683	ARG	1	0.960	0.985	22.066	1.028	1.028	0.000	0.000	0.000	0.000
678	B	684	ILE	0	0.014	0.003	20.991	-0.080	-0.080	0.000	0.000	0.000	0.000
679	B	685	ASN	0	0.015	-0.016	20.360	-0.124	-0.124	0.000	0.000	0.000	0.000
680	B	686	PRO	0	-0.016	-0.009	20.227	0.072	0.072	0.000	0.000	0.000	0.000
681	B	687	MET	0	0.042	0.039	22.839	0.029	0.029	0.000	0.000	0.000	0.000
682	B	688	ILE	0	-0.019	-0.011	24.591	0.059	0.059	0.000	0.000	0.000	0.000
683	B	689	ILE	0	-0.033	-0.017	24.750	0.037	0.037	0.000	0.000	0.000	0.000
684	B	690	GLU	-1	-0.874	-0.941	27.182	-0.619	-0.619	0.000	0.000	0.000	0.000
685	B	691	GLY	0	0.021	0.013	28.907	0.028	0.028	0.000	0.000	0.000	0.000
686	B	692	GLN	0	-0.061	-0.037	30.744	0.063	0.063	0.000	0.000	0.000	0.000
687	B	693	ILE	0	0.035	0.022	31.136	0.029	0.029	0.000	0.000	0.000	0.000
688	B	694	HIS	0	0.062	0.027	30.750	0.051	0.051	0.000	0.000	0.000	0.000
689	B	695	GLY	0	0.010	0.021	34.946	0.020	0.020	0.000	0.000	0.000	0.000
690	B	696	GLY	0	0.015	0.000	36.538	0.019	0.019	0.000	0.000	0.000	0.000
691	B	697	LEU	0	-0.015	-0.002	35.955	0.011	0.011	0.000	0.000	0.000	0.000
692	B	698	THR	0	-0.024	-0.021	38.805	0.005	0.005	0.000	0.000	0.000	0.000
693	B	699	GLU	-1	-0.787	-0.867	40.418	-0.125	-0.125	0.000	0.000	0.000	0.000
694	B	700	GLY	0	0.020	0.005	42.267	0.012	0.012	0.000	0.000	0.000	0.000
695	B	701	TYR	0	-0.014	-0.014	43.509	0.003	0.003	0.000	0.000	0.000	0.000
696	B	702	ALA	0	0.017	0.005	45.353	0.008	0.008	0.000	0.000	0.000	0.000
697	B	703	VAL	0	-0.016	-0.009	46.958	0.010	0.010	0.000	0.000	0.000	0.000
698	B	704	ALA	0	-0.006	0.000	47.810	0.005	0.005	0.000	0.000	0.000	0.000
699	B	705	MET	0	-0.018	0.004	48.419	0.001	0.001	0.000	0.000	0.000	0.000
700	B	706	GLY	0	0.002	0.000	51.099	0.004	0.004	0.000	0.000	0.000	0.000
701	B	707	GLN	0	-0.016	0.017	47.899	0.007	0.007	0.000	0.000	0.000	0.000
702	B	708	GLN	0	-0.013	-0.014	52.682	-0.004	-0.004	0.000	0.000	0.000	0.000
703	B	709	MET	0	-0.032	0.010	55.076	0.003	0.003	0.000	0.000	0.000	0.000
704	B	710	PRO	0	-0.002	0.007	57.754	0.003	0.003	0.000	0.000	0.000	0.000
705	B	711	PHE	0	0.051	0.013	60.081	0.006	0.006	0.000	0.000	0.000	0.000
706	B	712	ASP	-1	-0.786	-0.870	64.434	-0.040	-0.040	0.000	0.000	0.000	0.000
707	B	713	ALA	0	-0.017	-0.025	68.139	0.002	0.002	0.000	0.000	0.000	0.000
708	B	714	GLN	0	-0.065	-0.026	70.867	0.000	0.000	0.000	0.000	0.000	0.000
709	B	715	GLY	0	0.016	-0.005	67.177	0.004	0.004	0.000	0.000	0.000	0.000
710	B	716	ASN	0	-0.071	-0.056	66.233	0.008	0.008	0.000	0.000	0.000	0.000
711	B	717	LEU	0	-0.019	-0.013	58.760	-0.006	-0.006	0.000	0.000	0.000	0.000
712	B	718	LEU	0	-0.041	-0.020	62.694	0.001	0.001	0.000	0.000	0.000	0.000
713	B	719	GLY	0	0.049	0.019	59.395	-0.004	-0.004	0.000	0.000	0.000	0.000
714	B	720	ASN	0	-0.027	-0.016	57.544	-0.008	-0.008	0.000	0.000	0.000	0.000
715	B	721	THR	0	0.028	-0.004	55.917	0.006	0.006	0.000	0.000	0.000	0.000
716	B	722	LEU	0	-0.012	-0.015	50.339	-0.004	-0.004	0.000	0.000	0.000	0.000
717	B	723	MET	0	-0.061	-0.011	54.349	-0.004	-0.004	0.000	0.000	0.000	0.000
718	B	724	ASP	-1	-0.893	-0.939	57.439	-0.078	-0.078	0.000	0.000	0.000	0.000
719	B	725	TYR	0	-0.054	-0.028	50.144	-0.009	-0.009	0.000	0.000	0.000	0.000
720	B	726	PHE	0	0.010	0.004	48.571	-0.001	-0.001	0.000	0.000	0.000	0.000
721	B	727	LEU	0	0.035	0.001	46.109	0.001	0.001	0.000	0.000	0.000	0.000
722	B	728	PRO	0	-0.058	0.002	44.451	0.002	0.002	0.000	0.000	0.000	0.000
723	B	729	THR	0	0.006	-0.033	45.056	0.000	0.000	0.000	0.000	0.000	0.000
724	B	730	ALA	0	-0.021	-0.021	41.500	-0.013	-0.013	0.000	0.000	0.000	0.000
725	B	731	VAL	0	-0.042	-0.007	42.872	-0.019	-0.019	0.000	0.000	0.000	0.000
726	B	732	GLU	-1	-0.830	-0.892	45.857	-0.192	-0.192	0.000	0.000	0.000	0.000
727	B	733	THR	0	-0.034	-0.027	40.404	-0.002	-0.002	0.000	0.000	0.000	0.000
728	B	734	PRO	0	-0.050	-0.009	41.541	-0.011	-0.011	0.000	0.000	0.000	0.000
729	B	735	HIS	0	-0.001	-0.006	33.629	0.023	0.023	0.000	0.000	0.000	0.000
730	B	736	TRP	0	0.013	0.007	34.894	-0.001	-0.001	0.000	0.000	0.000	0.000
731	B	737	GLU	-1	-0.832	-0.882	33.347	-0.592	-0.592	0.000	0.000	0.000	0.000
732	B	738	THR	0	-0.012	-0.007	29.456	0.018	0.018	0.000	0.000	0.000	0.000
733	B	739	ASP	-1	-0.761	-0.842	28.719	-0.911	-0.911	0.000	0.000	0.000	0.000
734	B	740	HIS	0	-0.076	-0.057	23.809	-0.024	-0.024	0.000	0.000	0.000	0.000
735	B	741	THR	0	-0.038	-0.042	27.289	-0.061	-0.061	0.000	0.000	0.000	0.000
736	B	742	VAL	0	-0.030	-0.023	22.812	0.009	0.009	0.000	0.000	0.000	0.000
737	B	743	THR	0	-0.038	-0.044	26.047	-0.045	-0.045	0.000	0.000	0.000	0.000
738	B	744	PRO	0	-0.019	-0.015	24.636	0.068	0.068	0.000	0.000	0.000	0.000
739	B	745	SER	0	-0.038	-0.008	27.334	0.025	0.025	0.000	0.000	0.000	0.000
740	B	746	PRO	0	-0.010	-0.024	28.878	0.017	0.017	0.000	0.000	0.000	0.000
741	B	747	HIS	0	-0.029	-0.009	30.330	0.046	0.046	0.000	0.000	0.000	0.000
742	B	748	HIS	0	0.032	0.030	27.122	0.033	0.033	0.000	0.000	0.000	0.000
743	B	749	PRO	0	-0.023	-0.008	26.114	-0.029	-0.029	0.000	0.000	0.000	0.000
744	B	750	ILE	0	0.018	0.009	22.019	0.032	0.032	0.000	0.000	0.000	0.000
745	B	751	GLY	0	0.035	0.033	23.746	-0.109	-0.109	0.000	0.000	0.000	0.000
746	B	752	ALA	0	-0.027	-0.008	24.818	-0.070	-0.070	0.000	0.000	0.000	0.000
747	B	753	LYS	1	0.844	0.913	26.679	0.391	0.391	0.000	0.000	0.000	0.000
748	B	754	GLY	0	0.001	-0.007	29.638	0.007	0.007	0.000	0.000	0.000	0.000
749	B	755	VAL	0	-0.005	-0.026	29.534	-0.035	-0.035	0.000	0.000	0.000	0.000
750	B	756	ALA	0	0.018	0.011	32.613	-0.014	-0.014	0.000	0.000	0.000	0.000
751	B	757	GLU	-1	-0.754	-0.853	34.604	-0.085	-0.085	0.000	0.000	0.000	0.000
752	B	758	SER	0	0.063	0.046	34.756	0.014	0.014	0.000	0.000	0.000	0.000
753	B	759	PRO	0	0.028	0.034	35.123	-0.003	-0.003	0.000	0.000	0.000	0.000
754	B	760	HIS	0	0.006	0.015	37.658	0.003	0.003	0.000	0.000	0.000	0.000
755	B	761	VAL	0	-0.022	-0.028	40.462	0.002	0.002	0.000	0.000	0.000	0.000
756	B	762	GLY	0	0.033	0.026	40.470	0.003	0.003	0.000	0.000	0.000	0.000
757	B	763	SER	0	-0.025	-0.029	40.621	0.002	0.002	0.000	0.000	0.000	0.000
758	B	764	ILE	0	0.014	0.033	42.414	-0.001	-0.001	0.000	0.000	0.000	0.000
759	B	765	PRO	0	0.016	0.006	44.785	0.004	0.004	0.000	0.000	0.000	0.000
760	B	766	THR	0	-0.019	-0.017	42.435	-0.009	-0.009	0.000	0.000	0.000	0.000
761	B	767	PHE	0	0.043	-0.002	42.813	-0.006	-0.006	0.000	0.000	0.000	0.000
762	B	768	THR	0	0.007	0.010	47.410	0.009	0.009	0.000	0.000	0.000	0.000
763	B	769	ALA	0	0.014	0.022	47.751	0.004	0.004	0.000	0.000	0.000	0.000
764	B	770	ALA	0	-0.010	-0.009	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
765	B	771	VAL	0	0.004	-0.006	49.450	0.001	0.001	0.000	0.000	0.000	0.000
766	B	772	VAL	0	-0.017	-0.004	52.680	0.005	0.005	0.000	0.000	0.000	0.000
767	B	773	ASP	-1	-0.756	-0.842	51.266	-0.272	-0.272	0.000	0.000	0.000	0.000
768	B	774	ALA	0	-0.012	-0.003	53.318	-0.004	-0.004	0.000	0.000	0.000	0.000
769	B	775	PHE	0	0.007	-0.009	54.776	0.004	0.004	0.000	0.000	0.000	0.000
770	B	776	ALA	0	-0.012	0.009	55.776	0.006	0.006	0.000	0.000	0.000	0.000
771	B	777	HIS	0	-0.027	-0.013	57.707	-0.001	-0.001	0.000	0.000	0.000	0.000
772	B	778	VAL	0	-0.028	-0.013	59.791	0.004	0.004	0.000	0.000	0.000	0.000
773	B	779	GLY	0	-0.007	0.000	61.427	0.008	0.008	0.000	0.000	0.000	0.000
774	B	780	VAL	0	-0.014	0.004	58.780	0.004	0.004	0.000	0.000	0.000	0.000
775	B	781	THR	0	-0.010	-0.012	58.329	-0.009	-0.009	0.000	0.000	0.000	0.000
776	B	782	HIS	0	-0.003	-0.026	54.551	-0.019	-0.019	0.000	0.000	0.000	0.000
777	B	783	LEU	0	0.029	0.028	56.486	0.004	0.004	0.000	0.000	0.000	0.000
778	B	784	ASP	-1	-0.798	-0.878	55.880	-0.133	-0.133	0.000	0.000	0.000	0.000
779	B	785	MET	0	-0.017	0.040	50.817	-0.005	-0.005	0.000	0.000	0.000	0.000
780	B	786	PRO	0	0.010	0.011	53.633	0.008	0.008	0.000	0.000	0.000	0.000
781	B	787	HIS	0	-0.036	-0.046	51.443	0.006	0.006	0.000	0.000	0.000	0.000
782	B	788	THR	0	-0.009	-0.014	54.282	-0.004	-0.004	0.000	0.000	0.000	0.000
783	B	789	SER	0	0.040	0.027	55.979	0.004	0.004	0.000	0.000	0.000	0.000
784	B	790	TYR	0	0.044	0.012	57.805	0.001	0.001	0.000	0.000	0.000	0.000
785	B	791	ARG	1	0.860	0.908	58.047	0.129	0.129	0.000	0.000	0.000	0.000
786	B	792	VAL	0	0.030	0.032	55.697	0.001	0.001	0.000	0.000	0.000	0.000
787	B	793	TRP	0	0.058	0.017	59.158	0.006	0.006	0.000	0.000	0.000	0.000
788	B	794	LYS	1	0.865	0.935	62.199	0.112	0.112	0.000	0.000	0.000	0.000
789	B	795	SER	0	0.039	0.025	60.667	0.003	0.003	0.000	0.000	0.000	0.000
790	B	796	LEU	0	-0.032	-0.013	59.452	-0.001	-0.001	0.000	0.000	0.000	0.000
791	B	797	LYS	1	0.906	0.954	63.228	0.117	0.117	0.000	0.000	0.000	0.000
792	B	798	GLU	-1	-0.957	-0.966	65.196	-0.129	-0.129	0.000	0.000	0.000	0.000
793	B	799	HIS	0	-0.051	-0.033	63.120	-0.001	-0.001	0.000	0.000	0.000	0.000
794	B	800	ASN	0	-0.095	-0.049	65.810	-0.003	-0.003	0.000	0.000	0.000	0.000
795	B	801	LEU	0	0.038	0.022	61.158	-0.005	-0.005	0.000	0.000	0.000	0.000
796	B	802	ALA	0	-0.059	-0.017	63.535	-0.006	-0.006	0.000	0.000	0.000	0.000
797	B	803	LEU	-1	-0.880	-0.927	64.169	-0.170	-0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASP)