FMO DATABASE

FMODB ID: N2NLQ

Calculation Name: 2ECF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ECF

Chain ID: A

ChEMBL ID:

UniProt ID: P95782

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	699
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16797165.080958
FMO2-HF: Nuclear repulsion	16527684.20096
FMO2-HF: Total energy	-269480.879997
FMO2-MP2: Total energy	-270277.722573

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(A:22:LYN)

Summations of interaction energy for fragment #1(A:22:LYN)

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.
-48.2	-50.454	31.786	-13.23	-16.302	0.014

Interaction energy analysis for fragmet #1(A:22:LYN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.035

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	24	THR	0	0.038	0.002	3.821	1.567	2.977	-0.016	-0.584	-0.809	0.003
4	A	25	LEU	0	0.060	0.030	6.565	-0.281	-0.281	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.800	-0.876	9.152	0.943	0.943	0.000	0.000	0.000	0.000
6	A	27	ALA	0	-0.026	-0.005	7.298	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	28	ILE	0	-0.021	-0.016	8.381	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.092	-0.060	11.456	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.027	0.031	12.857	0.003	0.003	0.000	0.000	0.000	0.000
10	A	31	PRO	0	-0.045	-0.034	13.829	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	32	LEU	0	-0.029	-0.011	12.200	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	33	PRO	0	0.035	0.014	13.229	0.016	0.016	0.000	0.000	0.000	0.000
13	A	34	LEU	0	0.049	0.021	8.777	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	35	SER	0	-0.022	-0.005	12.145	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.010	0.010	14.668	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	37	PRO	0	-0.051	-0.029	15.634	0.019	0.019	0.000	0.000	0.000	0.000
17	A	38	THR	0	0.029	0.005	18.997	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	39	LEU	0	0.000	0.012	22.414	0.020	0.020	0.000	0.000	0.000	0.000
19	A	40	MET	0	0.012	0.011	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	41	LYS	1	0.836	0.911	27.772	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.029	0.020	28.833	0.002	0.002	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.849	0.915	31.753	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.024	0.006	35.282	0.001	0.001	0.000	0.000	0.000	0.000
24	A	45	ALA	0	0.008	0.035	37.617	0.000	0.000	0.000	0.000	0.000	0.000
25	A	46	PRO	0	-0.010	-0.022	41.025	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.774	-0.877	43.902	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	48	GLY	0	-0.051	-0.029	40.950	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	49	SER	0	-0.067	-0.048	41.207	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	50	ARG	1	0.815	0.867	38.061	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	51	VAL	0	-0.011	-0.005	32.852	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	52	THR	0	0.013	0.012	34.447	0.003	0.003	0.000	0.000	0.000	0.000
32	A	53	PHE	0	-0.032	-0.021	28.835	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	54	LEU	0	0.004	0.009	30.596	0.002	0.002	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.886	0.941	26.256	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.044	0.036	27.608	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.761	0.865	28.907	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.835	-0.923	26.849	0.203	0.203	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.049	-0.015	28.401	0.011	0.011	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.877	-0.953	29.455	0.196	0.196	0.000	0.000	0.000	0.000
40	A	61	ARG	1	0.850	0.914	23.457	-0.243	-0.243	0.000	0.000	0.000	0.000
41	A	62	ASN	0	-0.027	-0.027	26.494	0.001	0.001	0.000	0.000	0.000	0.000
42	A	63	GLN	0	0.028	0.040	28.836	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	64	LEU	0	-0.012	-0.014	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.710	-0.825	32.194	0.099	0.099	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.003	-0.009	33.228	0.000	0.000	0.000	0.000	0.000	0.000
46	A	67	TRP	0	0.018	0.020	31.257	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	68	SER	0	0.032	0.000	33.994	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	69	TYR	0	-0.001	0.009	32.724	0.001	0.001	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.797	-0.880	34.875	0.015	0.015	0.000	0.000	0.000	0.000
50	A	71	ILE	0	0.008	0.015	37.223	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	72	GLY	0	-0.030	-0.010	38.908	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.023	-0.013	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.057	0.040	36.307	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	75	GLN	0	-0.058	-0.030	34.766	0.004	0.004	0.000	0.000	0.000	0.000
55	A	76	THR	0	0.015	-0.008	29.860	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.794	0.878	32.948	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	78	LEU	0	-0.005	0.008	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.003	-0.016	35.518	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	80	VAL	0	0.002	-0.003	37.795	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.806	-0.889	37.453	0.102	0.102	0.000	0.000	0.000	0.000
61	A	82	SER	0	0.061	-0.007	35.937	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.893	0.943	38.442	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	84	VAL	0	-0.058	-0.024	40.483	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.043	-0.016	41.639	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.052	-0.011	39.982	0.000	0.000	0.000	0.000	0.000	0.000
66	A	107	ALA	0	0.006	-0.009	28.807	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	108	MET	0	-0.019	0.009	27.531	0.002	0.002	0.000	0.000	0.000	0.000
68	A	109	THR	0	0.018	-0.001	30.941	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	110	GLY	0	0.019	0.021	33.347	0.002	0.002	0.000	0.000	0.000	0.000
70	A	111	ILE	0	-0.009	-0.015	35.931	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	112	VAL	0	0.006	0.008	33.108	0.000	0.000	0.000	0.000	0.000	0.000
72	A	113	ASP	-1	-0.857	-0.946	34.228	0.047	0.047	0.000	0.000	0.000	0.000
73	A	114	TYR	0	0.001	0.006	34.251	0.000	0.000	0.000	0.000	0.000	0.000
74	A	115	GLN	0	-0.013	-0.008	38.841	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	116	TRP	0	0.029	0.013	38.710	0.002	0.002	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.018	-0.006	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	118	PRO	0	0.028	-0.003	46.449	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.817	-0.897	48.076	0.011	0.011	0.000	0.000	0.000	0.000
79	A	120	ALA	0	-0.031	-0.012	44.878	0.000	0.000	0.000	0.000	0.000	0.000
80	A	121	GLN	0	-0.013	-0.001	46.298	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	ARG	1	0.880	0.945	47.101	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	123	LEU	0	-0.019	-0.003	40.784	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	LEU	0	-0.012	-0.001	43.734	0.002	0.002	0.000	0.000	0.000	0.000
84	A	125	PHE	0	0.008	-0.026	39.261	0.001	0.001	0.000	0.000	0.000	0.000
85	A	126	PRO	0	-0.019	0.001	40.390	0.001	0.001	0.000	0.000	0.000	0.000
86	A	127	LEU	0	-0.031	-0.022	38.720	0.005	0.005	0.000	0.000	0.000	0.000
87	A	128	GLY	0	0.047	0.033	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	129	GLY	0	-0.026	-0.006	42.172	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	130	GLU	-1	-0.764	-0.844	44.565	0.053	0.053	0.000	0.000	0.000	0.000
90	A	131	LEU	0	-0.040	-0.020	44.979	0.000	0.000	0.000	0.000	0.000	0.000
91	A	132	TYR	0	0.020	0.005	44.549	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	133	LEU	0	-0.025	-0.010	45.768	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	134	TYR	0	0.026	-0.002	44.379	0.002	0.002	0.000	0.000	0.000	0.000
94	A	135	ASP	-1	-0.835	-0.922	46.562	0.023	0.023	0.000	0.000	0.000	0.000
95	A	136	LEU	0	0.016	-0.001	43.320	0.002	0.002	0.000	0.000	0.000	0.000
96	A	137	LYS	1	0.815	0.905	47.041	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	138	GLN	0	-0.012	-0.005	49.933	0.000	0.000	0.000	0.000	0.000	0.000
98	A	139	GLU	-1	-0.799	-0.876	44.178	0.043	0.043	0.000	0.000	0.000	0.000
99	A	140	GLY	0	0.016	0.020	46.033	0.000	0.000	0.000	0.000	0.000	0.000
100	A	141	LYS	1	0.980	0.968	47.048	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	142	ALA	0	-0.055	-0.034	48.503	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	143	ALA	0	0.066	0.066	47.293	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	144	VAL	0	-0.040	-0.029	45.420	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	145	ARG	1	0.900	0.950	48.188	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	146	GLN	0	-0.030	-0.019	49.250	0.001	0.001	0.000	0.000	0.000	0.000
106	A	147	LEU	0	-0.068	-0.039	50.002	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	148	THR	0	-0.062	-0.058	49.435	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	149	HIS	0	0.009	-0.007	50.987	0.004	0.004	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.041	0.027	50.428	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	151	GLU	-1	-0.789	-0.870	51.416	0.045	0.045	0.000	0.000	0.000	0.000
111	A	152	GLY	0	0.000	-0.014	51.432	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	153	PHE	0	-0.025	0.000	41.730	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	154	ALA	0	0.019	0.027	47.489	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	THR	0	-0.038	-0.029	43.698	0.002	0.002	0.000	0.000	0.000	0.000
115	A	156	ASP	-1	-0.727	-0.840	43.977	0.022	0.022	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.036	0.026	45.026	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.796	0.897	45.346	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	159	LEU	0	-0.021	-0.001	47.076	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	SER	0	-0.069	-0.038	49.731	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	161	PRO	0	-0.018	-0.016	51.587	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	LYS	1	0.859	0.926	52.627	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	163	GLY	0	-0.034	-0.009	52.915	0.001	0.001	0.000	0.000	0.000	0.000
123	A	164	GLY	0	0.007	0.007	53.795	0.001	0.001	0.000	0.000	0.000	0.000
124	A	165	PHE	0	-0.021	-0.035	55.281	0.001	0.001	0.000	0.000	0.000	0.000
125	A	166	VAL	0	-0.004	-0.004	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	167	SER	0	0.019	0.010	50.380	0.000	0.000	0.000	0.000	0.000	0.000
127	A	168	PHE	0	-0.026	-0.026	48.933	0.002	0.002	0.000	0.000	0.000	0.000
128	A	169	ILE	0	0.001	0.019	48.511	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	170	ARG	1	0.813	0.902	49.282	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.010	0.008	51.041	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.794	0.865	48.603	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	173	ASN	0	0.068	0.044	52.454	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.034	0.023	53.113	0.002	0.002	0.000	0.000	0.000	0.000
134	A	175	TRP	0	0.010	0.002	53.681	0.000	0.000	0.000	0.000	0.000	0.000
135	A	176	VAL	0	-0.010	-0.013	54.263	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	177	ILE	0	0.008	0.012	53.064	0.001	0.001	0.000	0.000	0.000	0.000
137	A	178	ASP	-1	-0.741	-0.843	56.313	0.020	0.020	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.053	-0.020	52.686	0.001	0.001	0.000	0.000	0.000	0.000
139	A	180	ALA	0	-0.021	0.007	56.877	0.001	0.001	0.000	0.000	0.000	0.000
140	A	181	SER	0	-0.056	-0.072	60.280	0.001	0.001	0.000	0.000	0.000	0.000
141	A	182	GLY	0	-0.062	-0.037	57.691	0.001	0.001	0.000	0.000	0.000	0.000
142	A	183	ARG	1	0.877	0.945	58.407	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	184	GLN	0	-0.025	-0.034	55.748	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	185	MET	0	-0.018	-0.005	58.497	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	186	GLN	0	-0.022	-0.017	58.483	0.001	0.001	0.000	0.000	0.000	0.000
146	A	187	LEU	0	0.013	-0.004	57.795	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	188	THR	0	-0.040	-0.012	57.651	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	189	ALA	0	0.032	0.002	59.486	0.002	0.002	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-0.799	-0.865	60.066	0.023	0.023	0.000	0.000	0.000	0.000
150	A	191	GLY	0	0.012	0.023	56.349	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	SER	0	-0.052	-0.046	55.757	0.001	0.001	0.000	0.000	0.000	0.000
152	A	193	THR	0	-0.003	-0.015	52.155	0.000	0.000	0.000	0.000	0.000	0.000
153	A	194	THR	0	-0.011	-0.006	52.449	0.001	0.001	0.000	0.000	0.000	0.000
154	A	195	ILE	0	-0.019	0.026	54.466	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.038	0.031	52.306	0.002	0.002	0.000	0.000	0.000	0.000
156	A	197	ASN	0	-0.048	-0.042	53.339	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	198	GLY	0	0.006	-0.004	52.039	0.002	0.002	0.000	0.000	0.000	0.000
158	A	199	ILE	0	-0.021	-0.010	47.735	0.001	0.001	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.028	-0.017	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	201	GLU	-1	-0.767	-0.863	45.887	0.016	0.016	0.000	0.000	0.000	0.000
161	A	202	PHE	0	0.065	0.018	38.851	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	203	VAL	0	0.071	0.031	41.888	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	204	ALA	0	-0.067	-0.031	42.099	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	205	ASP	-1	-0.834	-0.921	40.482	0.024	0.024	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.965	-0.981	36.227	0.032	0.032	0.000	0.000	0.000	0.000
166	A	207	GLU	-1	-0.793	-0.890	36.560	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	208	MET	0	-0.113	-0.029	39.246	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.844	-0.897	38.025	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	210	ARG	1	0.726	0.859	39.903	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	211	HIS	1	0.842	0.889	37.889	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	212	THR	0	-0.043	-0.045	42.414	0.003	0.003	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.027	0.011	45.808	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	214	TYR	0	-0.004	-0.011	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	215	TRP	0	-0.016	-0.006	47.695	0.000	0.000	0.000	0.000	0.000	0.000
175	A	216	TRP	0	0.059	0.020	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	217	ALA	0	0.002	0.020	53.621	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	218	PRO	0	-0.015	-0.032	54.496	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	ASP	-1	-0.824	-0.922	55.646	0.004	0.004	0.000	0.000	0.000	0.000
179	A	220	ASP	-1	-0.734	-0.813	55.679	0.012	0.012	0.000	0.000	0.000	0.000
180	A	221	SER	0	-0.080	-0.064	58.009	0.002	0.002	0.000	0.000	0.000	0.000
181	A	222	ALA	0	-0.020	-0.017	59.084	0.000	0.000	0.000	0.000	0.000	0.000
182	A	223	ILE	0	-0.012	-0.004	54.338	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	ALA	0	0.009	0.020	54.960	0.000	0.000	0.000	0.000	0.000	0.000
184	A	225	TYR	0	-0.055	-0.052	53.800	0.001	0.001	0.000	0.000	0.000	0.000
185	A	226	ALA	0	0.027	0.010	51.915	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	227	ARG	1	0.830	0.901	53.995	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	228	ILE	0	-0.019	-0.008	49.563	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	229	ASP	-1	-0.782	-0.883	53.777	0.023	0.023	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.813	-0.921	49.112	0.030	0.030	0.000	0.000	0.000	0.000
190	A	231	SER	0	-0.087	-0.058	52.854	0.001	0.001	0.000	0.000	0.000	0.000
191	A	232	PRO	0	-0.029	-0.017	54.505	0.001	0.001	0.000	0.000	0.000	0.000
192	A	233	VAL	0	-0.026	0.001	48.421	0.000	0.000	0.000	0.000	0.000	0.000
193	A	234	PRO	0	0.043	0.036	48.907	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	VAL	0	-0.023	-0.006	48.782	0.001	0.001	0.000	0.000	0.000	0.000
195	A	236	GLN	0	0.000	0.001	41.617	0.003	0.003	0.000	0.000	0.000	0.000
196	A	237	LYS	1	0.889	0.960	45.270	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	238	ARG	1	0.866	0.919	37.690	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	239	TYR	0	-0.004	-0.014	40.435	0.000	0.000	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.766	-0.837	36.076	0.097	0.097	0.000	0.000	0.000	0.000
200	A	241	VAL	0	-0.006	-0.004	35.208	0.001	0.001	0.000	0.000	0.000	0.000
201	A	242	TYR	0	0.001	-0.019	33.294	0.012	0.012	0.000	0.000	0.000	0.000
202	A	243	ALA	0	-0.040	-0.037	31.910	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	244	ASP	-1	-0.908	-0.945	33.849	0.136	0.136	0.000	0.000	0.000	0.000
204	A	245	ARG	1	0.856	0.916	35.914	-0.128	-0.128	0.000	0.000	0.000	0.000
205	A	246	THR	0	-0.064	-0.052	38.353	0.001	0.001	0.000	0.000	0.000	0.000
206	A	247	ASP	-1	-0.815	-0.854	39.353	0.100	0.100	0.000	0.000	0.000	0.000
207	A	248	VAL	0	-0.019	-0.023	41.230	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	249	ILE	0	-0.024	-0.007	39.572	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	250	GLU	-1	-0.873	-0.952	43.590	0.046	0.046	0.000	0.000	0.000	0.000
210	A	251	GLN	0	0.027	0.006	40.846	0.005	0.005	0.000	0.000	0.000	0.000
211	A	252	ARG	1	0.850	0.932	45.916	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	253	TYR	0	-0.002	-0.006	38.655	0.000	0.000	0.000	0.000	0.000	0.000
213	A	254	PRO	0	-0.009	0.007	44.644	0.000	0.000	0.000	0.000	0.000	0.000
214	A	255	ALA	0	0.027	0.025	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	256	ALA	0	0.022	0.000	43.448	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	257	GLY	0	-0.066	-0.035	45.288	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	ASP	-1	-0.883	-0.915	47.669	0.021	0.021	0.000	0.000	0.000	0.000
218	A	259	ALA	0	-0.021	-0.006	49.938	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	260	ASN	0	0.046	0.024	48.072	0.003	0.003	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.000	-0.006	49.354	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLN	0	-0.002	0.011	51.987	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	263	VAL	0	0.007	0.000	51.987	0.002	0.002	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.935	0.977	55.182	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	265	LEU	0	0.018	0.014	54.844	0.001	0.001	0.000	0.000	0.000	0.000
225	A	266	GLY	0	0.016	0.005	57.585	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	267	VAL	0	-0.016	-0.003	58.316	0.000	0.000	0.000	0.000	0.000	0.000
227	A	268	ILE	0	0.008	0.016	59.037	0.000	0.000	0.000	0.000	0.000	0.000
228	A	269	SER	0	0.055	0.022	60.501	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	PRO	0	0.004	0.012	59.012	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	ALA	0	-0.022	-0.029	60.963	0.000	0.000	0.000	0.000	0.000	0.000
231	A	272	GLU	-1	-0.816	-0.915	63.869	0.024	0.024	0.000	0.000	0.000	0.000
232	A	273	GLN	0	-0.028	-0.013	65.019	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	ALA	0	-0.044	-0.001	63.862	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	275	GLN	0	0.020	0.006	65.574	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	THR	0	-0.011	-0.001	61.600	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	277	GLN	0	-0.015	0.011	63.641	0.000	0.000	0.000	0.000	0.000	0.000
237	A	278	TRP	0	-0.013	-0.035	59.209	0.000	0.000	0.000	0.000	0.000	0.000
238	A	279	ILE	0	-0.010	-0.005	59.769	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	280	ASP	-1	-0.895	-0.939	61.246	0.002	0.002	0.000	0.000	0.000	0.000
240	A	281	LEU	0	0.040	0.020	56.063	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	282	GLY	0	-0.006	-0.001	58.929	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	283	LYS	1	0.924	0.958	61.329	0.001	0.001	0.000	0.000	0.000	0.000
243	A	284	GLU	-1	-0.897	-0.940	57.403	0.003	0.003	0.000	0.000	0.000	0.000
244	A	285	GLN	0	0.023	0.010	58.295	0.000	0.000	0.000	0.000	0.000	0.000
245	A	286	ASP	-1	-0.871	-0.923	52.964	0.006	0.006	0.000	0.000	0.000	0.000
246	A	287	ILE	0	-0.077	-0.047	52.934	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	288	TYR	0	0.032	0.028	47.263	0.002	0.002	0.000	0.000	0.000	0.000
248	A	289	LEU	0	0.019	0.015	50.481	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	290	ALA	0	0.034	0.019	46.679	0.002	0.002	0.000	0.000	0.000	0.000
250	A	291	ARG	1	0.772	0.857	42.025	0.009	0.009	0.000	0.000	0.000	0.000
251	A	292	VAL	0	0.043	0.025	48.933	0.000	0.000	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.035	-0.011	48.130	0.000	0.000	0.000	0.000	0.000	0.000
253	A	294	TRP	0	0.033	0.014	52.137	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.799	0.898	54.240	0.012	0.012	0.000	0.000	0.000	0.000
255	A	296	ASP	-1	-0.747	-0.881	56.521	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	297	PRO	0	0.012	-0.002	58.694	0.000	0.000	0.000	0.000	0.000	0.000
257	A	298	GLN	0	-0.053	-0.010	60.731	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	HIS	1	0.755	0.868	60.261	0.006	0.006	0.000	0.000	0.000	0.000
259	A	300	LEU	0	0.050	0.036	55.658	0.000	0.000	0.000	0.000	0.000	0.000
260	A	301	SER	0	-0.026	-0.027	54.359	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	302	PHE	0	0.042	-0.002	53.277	0.001	0.001	0.000	0.000	0.000	0.000
262	A	303	GLN	0	-0.002	-0.009	48.229	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	304	ARG	1	0.855	0.925	51.268	0.007	0.007	0.000	0.000	0.000	0.000
264	A	305	GLN	0	0.032	0.008	45.394	0.000	0.000	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.020	-0.022	50.926	0.002	0.002	0.000	0.000	0.000	0.000
266	A	307	ARG	1	0.803	0.856	48.429	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	308	ASP	-1	-0.806	-0.905	48.727	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	309	GLN	0	-0.045	-0.027	43.665	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	310	LYS	1	0.844	0.944	47.313	0.016	0.016	0.000	0.000	0.000	0.000
270	A	311	LYS	1	0.898	0.935	49.686	0.011	0.011	0.000	0.000	0.000	0.000
271	A	312	LEU	0	0.027	0.023	47.671	0.002	0.002	0.000	0.000	0.000	0.000
272	A	313	ASP	-1	-0.854	-0.895	51.457	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.004	0.014	52.283	0.002	0.002	0.000	0.000	0.000	0.000
274	A	315	VAL	0	-0.035	-0.028	54.471	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	316	GLU	-1	-0.759	-0.841	57.569	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	317	VAL	0	0.011	-0.008	59.603	0.000	0.000	0.000	0.000	0.000	0.000
277	A	318	THR	0	-0.039	-0.016	61.934	0.000	0.000	0.000	0.000	0.000	0.000
278	A	319	LEU	0	0.022	0.006	61.053	0.000	0.000	0.000	0.000	0.000	0.000
279	A	320	ALA	0	0.014	0.020	65.150	0.001	0.001	0.000	0.000	0.000	0.000
280	A	321	SER	0	-0.007	-0.031	68.684	0.000	0.000	0.000	0.000	0.000	0.000
281	A	322	ASN	0	0.030	0.015	66.767	0.001	0.001	0.000	0.000	0.000	0.000
282	A	323	GLN	0	-0.019	0.014	67.231	0.000	0.000	0.000	0.000	0.000	0.000
283	A	324	GLN	0	0.003	-0.022	62.033	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.886	0.926	61.823	0.012	0.012	0.000	0.000	0.000	0.000
285	A	326	VAL	0	0.001	0.007	58.427	0.000	0.000	0.000	0.000	0.000	0.000
286	A	327	LEU	0	-0.038	-0.005	56.380	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	328	ALA	0	0.011	0.002	53.593	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	329	HIS	1	0.846	0.915	54.680	0.019	0.019	0.000	0.000	0.000	0.000
289	A	330	GLU	-1	-0.712	-0.788	49.294	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	331	THR	0	-0.051	-0.055	50.958	0.003	0.003	0.000	0.000	0.000	0.000
291	A	332	SER	0	-0.003	0.001	45.542	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	333	PRO	0	-0.009	0.004	46.874	0.002	0.002	0.000	0.000	0.000	0.000
293	A	334	THR	0	-0.021	0.002	43.139	0.001	0.001	0.000	0.000	0.000	0.000
294	A	335	TRP	0	0.072	0.029	38.484	0.003	0.003	0.000	0.000	0.000	0.000
295	A	336	VAL	0	-0.042	-0.020	44.547	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	337	PRO	0	-0.044	-0.014	40.698	0.003	0.003	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.011	0.016	42.029	0.000	0.000	0.000	0.000	0.000	0.000
298	A	339	HIS	0	0.022	0.018	41.353	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	340	ASN	0	0.021	0.011	39.827	0.005	0.005	0.000	0.000	0.000	0.000
300	A	341	SER	0	0.031	-0.001	43.140	0.000	0.000	0.000	0.000	0.000	0.000
301	A	342	LEU	0	-0.065	-0.005	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	343	ARG	1	0.853	0.920	43.075	0.024	0.024	0.000	0.000	0.000	0.000
303	A	344	PHE	0	0.001	-0.005	49.741	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.014	0.018	50.619	0.000	0.000	0.000	0.000	0.000	0.000
305	A	346	ASP	-1	-0.919	-0.952	54.329	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	347	ASP	-1	-0.780	-0.828	57.043	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	348	GLY	0	-0.038	-0.017	58.305	0.000	0.000	0.000	0.000	0.000	0.000
308	A	349	SER	0	-0.133	-0.094	55.850	0.000	0.000	0.000	0.000	0.000	0.000
309	A	350	ILE	0	0.003	-0.014	53.187	0.001	0.001	0.000	0.000	0.000	0.000
310	A	351	LEU	0	-0.016	-0.008	46.934	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	352	TRP	0	-0.030	-0.049	48.872	0.003	0.003	0.000	0.000	0.000	0.000
312	A	353	SER	0	0.013	-0.013	43.789	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	354	SER	0	-0.082	-0.060	46.047	0.002	0.002	0.000	0.000	0.000	0.000
314	A	355	GLU	-1	-0.773	-0.903	41.262	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	356	ARG	1	0.820	0.895	45.312	0.031	0.031	0.000	0.000	0.000	0.000
316	A	357	THR	0	-0.018	-0.014	46.011	0.001	0.001	0.000	0.000	0.000	0.000
317	A	358	GLY	0	-0.017	-0.013	44.616	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	359	PHE	0	-0.017	-0.010	38.352	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	360	GLN	0	-0.020	0.024	40.123	0.006	0.006	0.000	0.000	0.000	0.000
320	A	361	HIS	0	0.055	0.051	41.527	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	362	LEU	0	0.061	0.024	42.697	0.005	0.005	0.000	0.000	0.000	0.000
322	A	363	TYR	0	-0.055	-0.042	45.956	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	364	ARG	1	0.869	0.925	49.764	0.032	0.032	0.000	0.000	0.000	0.000
324	A	365	ILE	0	-0.038	-0.024	52.577	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	366	ASP	-1	-0.678	-0.846	55.573	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	367	SER	0	0.035	-0.001	58.861	0.001	0.001	0.000	0.000	0.000	0.000
327	A	368	LYS	1	0.830	0.936	61.607	0.024	0.024	0.000	0.000	0.000	0.000
328	A	369	GLY	0	0.017	0.001	59.636	0.001	0.001	0.000	0.000	0.000	0.000
329	A	370	LYS	1	0.800	0.904	57.138	0.033	0.033	0.000	0.000	0.000	0.000
330	A	371	ALA	0	0.026	0.022	53.627	0.000	0.000	0.000	0.000	0.000	0.000
331	A	372	ALA	0	-0.051	-0.023	53.862	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	373	ALA	0	0.039	0.015	48.979	0.001	0.001	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.029	-0.008	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	375	THR	0	-0.007	-0.014	42.657	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	376	HIS	0	0.003	-0.014	44.158	0.002	0.002	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.037	0.023	42.262	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	378	ASN	0	-0.068	-0.032	40.078	0.007	0.007	0.000	0.000	0.000	0.000
338	A	379	TRP	0	0.022	0.012	36.816	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	380	SER	0	0.032	-0.003	36.848	0.006	0.006	0.000	0.000	0.000	0.000
340	A	381	VAL	0	-0.041	-0.010	36.910	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	382	ASP	-1	-0.808	-0.865	32.775	-0.090	-0.090	0.000	0.000	0.000	0.000
342	A	383	GLU	-1	-0.820	-0.899	34.466	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	384	LEU	0	-0.059	-0.014	38.119	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	385	LEU	0	-0.016	-0.013	35.258	0.002	0.002	0.000	0.000	0.000	0.000
345	A	386	ALA	0	-0.026	-0.016	39.346	0.005	0.005	0.000	0.000	0.000	0.000
346	A	387	VAL	0	-0.026	-0.027	42.531	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	388	ASP	-1	-0.837	-0.906	45.934	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	389	GLU	-1	-0.831	-0.935	47.743	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	390	LYS	1	0.904	0.967	51.068	0.018	0.018	0.000	0.000	0.000	0.000
350	A	391	ALA	0	-0.026	-0.011	47.874	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	392	GLY	0	0.036	0.026	49.872	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	393	LEU	0	-0.064	-0.018	44.415	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	394	ALA	0	0.030	0.000	44.929	0.004	0.004	0.000	0.000	0.000	0.000
354	A	395	TYR	0	0.024	0.014	39.651	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	396	PHE	0	-0.014	-0.019	38.562	0.004	0.004	0.000	0.000	0.000	0.000
356	A	397	ARG	1	0.827	0.906	31.283	0.068	0.068	0.000	0.000	0.000	0.000
357	A	398	ALA	0	0.032	0.007	34.271	0.006	0.006	0.000	0.000	0.000	0.000
358	A	399	GLY	0	0.050	0.039	32.170	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	400	ILE	0	-0.067	-0.024	32.869	0.002	0.002	0.000	0.000	0.000	0.000
360	A	401	GLU	-1	-0.868	-0.922	31.570	-0.161	-0.161	0.000	0.000	0.000	0.000
361	A	402	SER	0	-0.001	-0.013	28.738	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	403	ALA	0	0.025	0.009	29.718	0.002	0.002	0.000	0.000	0.000	0.000
363	A	404	ARG	1	0.914	0.960	23.837	0.227	0.227	0.000	0.000	0.000	0.000
364	A	405	GLU	-1	-0.782	-0.865	25.439	-0.214	-0.214	0.000	0.000	0.000	0.000
365	A	406	SER	0	-0.026	-0.031	27.576	0.017	0.017	0.000	0.000	0.000	0.000
366	A	407	GLN	0	-0.054	-0.021	28.060	0.008	0.008	0.000	0.000	0.000	0.000
367	A	408	ILE	0	0.029	0.017	31.759	0.010	0.010	0.000	0.000	0.000	0.000
368	A	409	TYR	0	0.006	-0.010	33.825	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	410	ALA	0	0.040	0.031	37.944	0.006	0.006	0.000	0.000	0.000	0.000
370	A	411	VAL	0	-0.002	0.004	41.488	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	412	PRO	0	0.047	0.023	44.585	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	LEU	0	0.028	0.003	48.179	0.000	0.000	0.000	0.000	0.000	0.000
373	A	414	GLN	0	-0.081	-0.031	50.322	0.003	0.003	0.000	0.000	0.000	0.000
374	A	415	GLY	0	0.000	0.004	49.929	0.000	0.000	0.000	0.000	0.000	0.000
375	A	416	GLY	0	-0.004	-0.017	48.840	0.000	0.000	0.000	0.000	0.000	0.000
376	A	417	GLN	0	-0.040	-0.017	44.498	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	418	PRO	0	0.019	0.003	40.370	0.002	0.002	0.000	0.000	0.000	0.000
378	A	419	GLN	0	-0.012	0.004	40.074	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	420	ARG	1	0.848	0.922	30.712	0.156	0.156	0.000	0.000	0.000	0.000
380	A	421	LEU	0	0.009	0.008	36.002	0.000	0.000	0.000	0.000	0.000	0.000
381	A	422	SER	0	0.015	0.002	30.412	0.002	0.002	0.000	0.000	0.000	0.000
382	A	423	LYS	1	0.840	0.898	29.645	0.103	0.103	0.000	0.000	0.000	0.000
383	A	424	ALA	0	0.026	0.028	24.820	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	425	PRO	0	0.059	0.059	23.273	0.019	0.019	0.000	0.000	0.000	0.000
385	A	426	GLY	0	0.054	0.015	23.487	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	427	MET	0	-0.084	-0.030	23.690	0.024	0.024	0.000	0.000	0.000	0.000
387	A	428	HIS	1	0.779	0.858	25.255	0.145	0.145	0.000	0.000	0.000	0.000
388	A	429	SER	0	-0.006	-0.005	27.991	0.008	0.008	0.000	0.000	0.000	0.000
389	A	430	ALA	0	0.016	0.004	29.996	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	431	SER	0	0.001	0.009	32.621	0.007	0.007	0.000	0.000	0.000	0.000
391	A	432	PHE	0	0.016	0.000	35.328	0.000	0.000	0.000	0.000	0.000	0.000
392	A	433	ALA	0	-0.005	0.013	38.412	0.005	0.005	0.000	0.000	0.000	0.000
393	A	434	ARG	1	0.918	0.956	40.568	0.000	0.000	0.000	0.000	0.000	0.000
394	A	435	ASN	0	-0.056	-0.036	43.793	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	436	ALA	0	0.016	0.032	42.306	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	437	SER	0	0.009	0.005	42.989	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	438	VAL	0	0.002	-0.007	37.148	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	439	TYR	0	0.004	0.007	33.264	0.004	0.004	0.000	0.000	0.000	0.000
399	A	440	VAL	0	0.015	0.017	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	441	ASP	-1	-0.832	-0.914	29.248	-0.110	-0.110	0.000	0.000	0.000	0.000
401	A	442	SER	0	-0.013	-0.010	26.020	0.005	0.005	0.000	0.000	0.000	0.000
402	A	443	TRP	0	-0.040	-0.029	21.923	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	444	SER	0	0.001	0.005	19.350	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	445	ASN	0	0.045	0.015	19.134	-0.026	-0.026	0.000	0.000	0.000	0.000
405	A	446	ASN	0	-0.061	-0.047	15.822	-0.088	-0.088	0.000	0.000	0.000	0.000
406	A	447	SER	0	-0.037	-0.024	14.401	-0.124	-0.124	0.000	0.000	0.000	0.000
407	A	448	THR	0	-0.062	-0.036	15.416	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	449	PRO	0	0.021	0.013	14.010	0.029	0.029	0.000	0.000	0.000	0.000
409	A	450	PRO	0	-0.026	-0.015	16.661	0.018	0.018	0.000	0.000	0.000	0.000
410	A	451	GLN	0	-0.032	-0.003	19.181	0.042	0.042	0.000	0.000	0.000	0.000
411	A	452	ILE	0	-0.002	-0.016	22.599	0.011	0.011	0.000	0.000	0.000	0.000
412	A	453	GLU	-1	-0.850	-0.910	25.976	-0.121	-0.121	0.000	0.000	0.000	0.000
413	A	454	LEU	0	0.007	0.022	28.610	0.004	0.004	0.000	0.000	0.000	0.000
414	A	455	PHE	0	0.022	0.000	29.898	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	456	ARG	1	0.925	0.961	34.950	0.053	0.053	0.000	0.000	0.000	0.000
416	A	457	ALA	0	0.011	0.002	38.316	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	458	ASN	0	-0.046	-0.043	39.974	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	459	GLY	0	0.038	0.021	36.566	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	460	GLU	-1	-0.866	-0.913	35.510	-0.069	-0.069	0.000	0.000	0.000	0.000
420	A	461	LYS	1	0.850	0.914	27.083	0.121	0.121	0.000	0.000	0.000	0.000
421	A	462	ILE	0	-0.051	-0.017	33.603	0.003	0.003	0.000	0.000	0.000	0.000
422	A	463	ALA	0	0.000	-0.008	31.474	0.005	0.005	0.000	0.000	0.000	0.000
423	A	464	THR	0	0.003	-0.016	24.918	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	465	LEU	0	-0.017	-0.007	27.207	0.007	0.007	0.000	0.000	0.000	0.000
425	A	466	VAL	0	-0.008	0.003	22.123	0.020	0.020	0.000	0.000	0.000	0.000
426	A	467	GLU	-1	-0.946	-0.954	20.384	-0.049	-0.049	0.000	0.000	0.000	0.000
427	A	468	ASN	0	0.002	-0.017	16.743	0.037	0.037	0.000	0.000	0.000	0.000
428	A	469	ASP	-1	-0.761	-0.887	16.911	-0.338	-0.338	0.000	0.000	0.000	0.000
429	A	470	LEU	0	-0.009	-0.003	10.984	0.014	0.014	0.000	0.000	0.000	0.000
430	A	471	ALA	0	-0.063	-0.016	12.291	-0.055	-0.055	0.000	0.000	0.000	0.000
431	A	472	ASP	-1	-0.771	-0.895	13.539	0.155	0.155	0.000	0.000	0.000	0.000
432	A	473	PRO	0	-0.010	-0.011	11.121	0.009	0.009	0.000	0.000	0.000	0.000
433	A	474	LYS	1	0.863	0.941	10.776	-0.360	-0.360	0.000	0.000	0.000	0.000
434	A	475	HIS	0	0.033	0.021	11.725	0.096	0.096	0.000	0.000	0.000	0.000
435	A	476	PRO	0	-0.021	-0.011	9.876	0.056	0.056	0.000	0.000	0.000	0.000
436	A	477	TYR	0	-0.032	-0.040	7.895	0.040	0.040	0.000	0.000	0.000	0.000
437	A	478	ALA	0	-0.026	-0.012	6.891	-0.497	-0.497	0.000	0.000	0.000	0.000
438	A	479	ARG	1	0.828	0.881	1.999	-29.908	-38.571	20.525	-5.596	-6.267	0.057
439	A	480	TYR	0	0.018	0.009	2.376	-4.333	-1.218	1.187	-1.366	-2.935	-0.003
440	A	481	ARG	1	0.851	0.937	3.491	0.277	0.352	0.000	0.189	-0.264	0.000
441	A	482	GLU	-1	-0.905	-0.969	2.655	-12.823	-9.902	0.752	-1.603	-2.070	-0.019
442	A	483	ALA	0	0.006	0.015	2.080	1.203	-1.272	7.228	-2.748	-2.005	-0.003
443	A	484	GLN	0	-0.048	0.008	3.873	0.351	0.584	0.001	-0.116	-0.119	0.000
444	A	485	ARG	1	0.828	0.918	6.684	1.711	1.711	0.000	0.000	0.000	0.000
445	A	486	PRO	0	0.026	0.009	9.253	0.116	0.116	0.000	0.000	0.000	0.000
446	A	487	VAL	0	0.000	-0.003	12.941	0.046	0.046	0.000	0.000	0.000	0.000
447	A	488	GLU	-1	-0.844	-0.907	15.316	-0.489	-0.489	0.000	0.000	0.000	0.000
448	A	489	PHE	0	-0.021	-0.021	18.573	0.036	0.036	0.000	0.000	0.000	0.000
449	A	490	GLY	0	0.053	0.033	21.692	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	491	THR	0	-0.109	-0.073	24.556	0.018	0.018	0.000	0.000	0.000	0.000
451	A	492	LEU	0	0.000	0.026	26.515	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	493	THR	0	-0.022	-0.015	29.710	0.001	0.001	0.000	0.000	0.000	0.000
453	A	494	ALA	0	0.001	0.010	32.913	0.002	0.002	0.000	0.000	0.000	0.000
454	A	495	ALA	0	-0.009	-0.015	33.925	0.000	0.000	0.000	0.000	0.000	0.000
455	A	496	ASP	-1	-0.831	-0.890	36.261	-0.074	-0.074	0.000	0.000	0.000	0.000
456	A	497	GLY	0	-0.014	-0.014	37.848	0.001	0.001	0.000	0.000	0.000	0.000
457	A	498	LYS	1	0.925	0.962	38.147	0.065	0.065	0.000	0.000	0.000	0.000
458	A	499	THR	0	-0.040	-0.038	34.560	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	500	PRO	0	0.009	0.026	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	501	LEU	0	0.011	-0.003	29.072	0.005	0.005	0.000	0.000	0.000	0.000
461	A	502	ASN	0	0.044	0.025	25.527	-0.018	-0.018	0.000	0.000	0.000	0.000
462	A	503	TYR	0	0.029	0.006	21.762	0.010	0.010	0.000	0.000	0.000	0.000
463	A	504	SER	0	-0.013	-0.006	18.291	-0.018	-0.018	0.000	0.000	0.000	0.000
464	A	505	VAL	0	0.009	-0.003	16.543	0.032	0.032	0.000	0.000	0.000	0.000
465	A	506	ILE	0	0.013	0.020	10.698	-0.050	-0.050	0.000	0.000	0.000	0.000
466	A	507	LYS	1	0.827	0.906	13.049	0.530	0.530	0.000	0.000	0.000	0.000
467	A	508	PRO	0	0.050	0.029	9.642	-0.163	-0.163	0.000	0.000	0.000	0.000
468	A	509	ALA	0	-0.011	-0.014	6.022	-0.103	-0.103	0.000	0.000	0.000	0.000
469	A	510	GLY	0	-0.018	0.006	8.165	0.167	0.167	0.000	0.000	0.000	0.000
470	A	511	PHE	0	-0.010	-0.012	10.953	0.148	0.148	0.000	0.000	0.000	0.000
471	A	512	ASP	-1	-0.778	-0.889	13.861	-0.412	-0.412	0.000	0.000	0.000	0.000
472	A	513	PRO	0	-0.018	-0.016	17.323	0.046	0.046	0.000	0.000	0.000	0.000
473	A	514	ALA	0	0.001	0.015	20.479	0.034	0.034	0.000	0.000	0.000	0.000
474	A	515	LYS	1	0.827	0.905	16.133	0.450	0.450	0.000	0.000	0.000	0.000
475	A	516	ARG	1	0.889	0.944	19.667	0.141	0.141	0.000	0.000	0.000	0.000
476	A	517	TYR	0	-0.030	-0.010	13.246	0.010	0.010	0.000	0.000	0.000	0.000
477	A	518	PRO	0	0.006	0.021	15.297	0.004	0.004	0.000	0.000	0.000	0.000
478	A	519	VAL	0	-0.005	-0.019	16.254	-0.025	-0.025	0.000	0.000	0.000	0.000
479	A	520	ALA	0	0.002	0.004	14.855	0.037	0.037	0.000	0.000	0.000	0.000
480	A	521	VAL	0	-0.012	-0.024	16.856	-0.031	-0.031	0.000	0.000	0.000	0.000
481	A	522	TYR	0	-0.025	-0.002	17.407	0.020	0.020	0.000	0.000	0.000	0.000
482	A	523	VAL	0	-0.002	-0.005	19.492	-0.019	-0.019	0.000	0.000	0.000	0.000
483	A	524	TYR	0	0.033	-0.005	23.039	0.012	0.012	0.000	0.000	0.000	0.000
484	A	525	GLY	0	0.028	-0.008	25.297	0.008	0.008	0.000	0.000	0.000	0.000
485	A	526	GLY	0	0.057	0.047	28.186	0.004	0.004	0.000	0.000	0.000	0.000
486	A	527	PRO	0	0.013	-0.008	30.387	-0.008	-0.008	0.000	0.000	0.000	0.000
487	A	528	ALA	0	0.019	0.015	29.761	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	529	SER	0	-0.061	-0.032	26.452	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	530	GLN	0	-0.005	0.002	25.540	0.008	0.008	0.000	0.000	0.000	0.000
490	A	531	THR	0	-0.061	-0.046	21.088	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	532	VAL	0	-0.094	-0.040	20.647	-0.032	-0.032	0.000	0.000	0.000	0.000
492	A	533	THR	0	-0.006	-0.006	21.490	0.009	0.009	0.000	0.000	0.000	0.000
493	A	534	ASP	-1	-0.814	-0.903	20.210	-0.377	-0.377	0.000	0.000	0.000	0.000
494	A	535	SER	0	-0.049	-0.029	19.959	0.018	0.018	0.000	0.000	0.000	0.000
495	A	536	TRP	0	0.052	0.035	11.380	-0.041	-0.041	0.000	0.000	0.000	0.000
496	A	537	PRO	0	-0.001	0.003	12.750	0.068	0.068	0.000	0.000	0.000	0.000
497	A	538	GLY	0	0.041	0.007	14.281	-0.018	-0.018	0.000	0.000	0.000	0.000
498	A	539	ARG	1	0.937	0.974	16.660	0.057	0.057	0.000	0.000	0.000	0.000
499	A	540	GLY	0	0.074	0.033	14.975	-0.036	-0.036	0.000	0.000	0.000	0.000
500	A	541	ASP	-1	-0.781	-0.887	14.235	0.059	0.059	0.000	0.000	0.000	0.000
501	A	542	HIS	0	-0.014	0.005	14.881	-0.025	-0.025	0.000	0.000	0.000	0.000
502	A	543	LEU	0	0.042	0.021	10.574	-0.070	-0.070	0.000	0.000	0.000	0.000
503	A	544	PHE	0	0.013	0.010	9.824	-0.065	-0.065	0.000	0.000	0.000	0.000
504	A	545	ASN	0	0.023	0.003	10.652	0.079	0.079	0.000	0.000	0.000	0.000
505	A	546	GLN	0	0.033	0.035	6.858	-0.418	-0.418	0.000	0.000	0.000	0.000
506	A	547	TYR	0	-0.070	-0.080	5.920	-0.076	-0.076	0.000	0.000	0.000	0.000
507	A	548	LEU	0	0.025	0.002	6.734	0.295	0.295	0.000	0.000	0.000	0.000
508	A	549	ALA	0	0.000	0.013	8.578	0.034	0.034	0.000	0.000	0.000	0.000
509	A	550	GLN	0	-0.044	-0.045	2.242	-4.662	-3.693	2.110	-1.398	-1.681	-0.021
510	A	551	GLN	0	-0.017	0.006	4.716	-0.599	-0.438	-0.001	-0.008	-0.152	0.000
511	A	552	GLY	0	-0.005	0.010	7.459	-0.075	-0.075	0.000	0.000	0.000	0.000
512	A	553	TYR	0	-0.021	-0.022	10.356	-0.036	-0.036	0.000	0.000	0.000	0.000
513	A	554	VAL	0	0.011	0.006	11.833	-0.101	-0.101	0.000	0.000	0.000	0.000
514	A	555	VAL	0	-0.012	0.005	12.133	0.060	0.060	0.000	0.000	0.000	0.000
515	A	556	PHE	0	-0.001	-0.004	14.794	-0.047	-0.047	0.000	0.000	0.000	0.000
516	A	557	SER	0	0.051	0.029	18.406	0.037	0.037	0.000	0.000	0.000	0.000
517	A	558	LEU	0	-0.011	-0.011	20.622	-0.021	-0.021	0.000	0.000	0.000	0.000
518	A	559	ASP	-1	-0.736	-0.845	24.322	-0.119	-0.119	0.000	0.000	0.000	0.000
519	A	560	ASN	0	-0.057	-0.022	26.871	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	561	ARG	1	0.857	0.892	30.011	0.071	0.071	0.000	0.000	0.000	0.000
521	A	562	GLY	0	0.001	0.009	33.322	0.004	0.004	0.000	0.000	0.000	0.000
522	A	563	THR	0	-0.065	-0.029	28.298	0.002	0.002	0.000	0.000	0.000	0.000
523	A	564	PRO	0	-0.001	-0.003	29.797	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	565	ARG	1	0.736	0.812	28.932	0.102	0.102	0.000	0.000	0.000	0.000
525	A	566	ARG	1	0.876	0.952	31.105	0.105	0.105	0.000	0.000	0.000	0.000
526	A	567	GLY	0	0.035	0.026	34.929	0.000	0.000	0.000	0.000	0.000	0.000
527	A	568	ARG	1	0.877	0.938	38.421	0.045	0.045	0.000	0.000	0.000	0.000
528	A	569	ASP	-1	-0.839	-0.918	40.855	-0.050	-0.050	0.000	0.000	0.000	0.000
529	A	570	PHE	0	-0.058	-0.016	31.499	0.000	0.000	0.000	0.000	0.000	0.000
530	A	571	GLY	0	0.028	0.006	35.970	0.000	0.000	0.000	0.000	0.000	0.000
531	A	572	GLY	0	0.019	0.004	36.939	0.005	0.005	0.000	0.000	0.000	0.000
532	A	573	ALA	0	-0.037	-0.003	37.422	0.004	0.004	0.000	0.000	0.000	0.000
533	A	574	LEU	0	0.020	0.007	34.750	0.001	0.001	0.000	0.000	0.000	0.000
534	A	575	TYR	0	0.005	0.003	38.781	0.004	0.004	0.000	0.000	0.000	0.000
535	A	576	GLY	0	-0.059	-0.034	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	577	LYS	1	0.861	0.929	41.029	0.038	0.038	0.000	0.000	0.000	0.000
537	A	578	GLN	0	0.062	0.027	36.168	-0.006	-0.006	0.000	0.000	0.000	0.000
538	A	579	GLY	0	0.022	0.018	34.614	0.003	0.003	0.000	0.000	0.000	0.000
539	A	580	THR	0	-0.060	-0.050	35.702	0.000	0.000	0.000	0.000	0.000	0.000
540	A	581	VAL	0	-0.017	-0.008	35.521	-0.004	-0.004	0.000	0.000	0.000	0.000
541	A	582	GLU	-1	-0.742	-0.882	31.309	-0.042	-0.042	0.000	0.000	0.000	0.000
542	A	583	VAL	0	0.025	0.017	31.015	-0.006	-0.006	0.000	0.000	0.000	0.000
543	A	584	ALA	0	0.015	-0.001	31.672	-0.006	-0.006	0.000	0.000	0.000	0.000
544	A	585	ASP	-1	-0.748	-0.860	31.072	-0.085	-0.085	0.000	0.000	0.000	0.000
545	A	586	GLN	0	0.010	-0.021	25.764	-0.016	-0.016	0.000	0.000	0.000	0.000
546	A	587	LEU	0	0.013	0.014	27.845	-0.008	-0.008	0.000	0.000	0.000	0.000
547	A	588	ARG	1	0.900	0.951	29.913	0.079	0.079	0.000	0.000	0.000	0.000
548	A	589	GLY	0	0.035	0.019	26.386	-0.011	-0.011	0.000	0.000	0.000	0.000
549	A	590	VAL	0	0.006	0.012	25.764	-0.012	-0.012	0.000	0.000	0.000	0.000
550	A	591	ALA	0	-0.048	-0.029	26.834	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	592	TRP	0	0.027	0.012	21.760	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	593	LEU	0	0.018	0.004	20.908	-0.014	-0.014	0.000	0.000	0.000	0.000
553	A	594	LYS	1	0.915	0.954	24.295	0.071	0.071	0.000	0.000	0.000	0.000
554	A	595	GLN	0	-0.058	-0.020	26.756	0.003	0.003	0.000	0.000	0.000	0.000
555	A	596	GLN	0	-0.037	0.004	22.397	-0.024	-0.024	0.000	0.000	0.000	0.000
556	A	597	PRO	0	0.024	0.004	24.277	0.010	0.010	0.000	0.000	0.000	0.000
557	A	598	TRP	0	0.053	0.025	17.731	0.000	0.000	0.000	0.000	0.000	0.000
558	A	599	VAL	0	-0.003	-0.005	19.628	-0.012	-0.012	0.000	0.000	0.000	0.000
559	A	600	ASP	-1	-0.807	-0.892	21.039	-0.073	-0.073	0.000	0.000	0.000	0.000
560	A	601	PRO	0	-0.048	-0.035	22.925	0.009	0.009	0.000	0.000	0.000	0.000
561	A	602	ALA	0	-0.007	0.004	25.180	0.009	0.009	0.000	0.000	0.000	0.000
562	A	603	ARG	1	0.755	0.857	18.232	0.069	0.069	0.000	0.000	0.000	0.000
563	A	604	ILE	0	0.030	0.019	20.378	-0.009	-0.009	0.000	0.000	0.000	0.000
564	A	605	GLY	0	0.033	0.015	20.236	0.014	0.014	0.000	0.000	0.000	0.000
565	A	606	VAL	0	-0.044	-0.014	20.687	-0.021	-0.021	0.000	0.000	0.000	0.000
566	A	607	GLN	0	0.011	0.009	15.439	0.051	0.051	0.000	0.000	0.000	0.000
567	A	608	GLY	0	0.056	0.025	21.075	-0.024	-0.024	0.000	0.000	0.000	0.000
568	A	609	TRP	0	0.006	0.008	21.681	0.017	0.017	0.000	0.000	0.000	0.000
569	A	610	SER	0	0.020	0.023	23.996	-0.020	-0.020	0.000	0.000	0.000	0.000
570	A	611	ASN	0	0.009	0.008	27.632	0.003	0.003	0.000	0.000	0.000	0.000
571	A	612	GLY	0	0.045	0.018	24.902	-0.006	-0.006	0.000	0.000	0.000	0.000
572	A	613	GLY	0	-0.018	0.015	25.919	0.000	0.000	0.000	0.000	0.000	0.000
573	A	614	TYR	0	-0.049	-0.039	26.981	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	615	MET	0	-0.008	-0.011	27.644	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	616	THR	0	-0.029	-0.021	24.478	-0.004	-0.004	0.000	0.000	0.000	0.000
576	A	617	LEU	0	-0.018	-0.013	26.986	0.001	0.001	0.000	0.000	0.000	0.000
577	A	618	MET	0	-0.011	0.005	30.121	0.000	0.000	0.000	0.000	0.000	0.000
578	A	619	LEU	0	-0.045	-0.017	26.678	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	620	LEU	0	-0.007	0.005	26.309	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	621	ALA	0	-0.024	0.003	30.108	0.001	0.001	0.000	0.000	0.000	0.000
581	A	622	LYS	1	0.816	0.916	33.285	0.016	0.016	0.000	0.000	0.000	0.000
582	A	623	ALA	0	0.001	0.002	31.151	-0.005	-0.005	0.000	0.000	0.000	0.000
583	A	624	SER	0	0.036	0.001	30.234	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	625	ASP	-1	-0.864	-0.920	30.155	-0.022	-0.022	0.000	0.000	0.000	0.000
585	A	626	SER	0	-0.113	-0.052	29.036	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	627	TYR	0	-0.022	-0.006	24.412	-0.008	-0.008	0.000	0.000	0.000	0.000
587	A	628	ALA	0	0.046	0.027	23.539	0.007	0.007	0.000	0.000	0.000	0.000
588	A	629	CYS	0	-0.076	-0.038	20.172	-0.018	-0.018	0.000	0.000	0.000	0.000
589	A	630	GLY	0	0.032	-0.001	22.987	-0.014	-0.014	0.000	0.000	0.000	0.000
590	A	631	VAL	0	-0.019	-0.006	19.782	0.013	0.013	0.000	0.000	0.000	0.000
591	A	632	ALA	0	0.014	0.011	22.827	-0.012	-0.012	0.000	0.000	0.000	0.000
592	A	633	GLY	0	0.017	0.003	23.871	0.014	0.014	0.000	0.000	0.000	0.000
593	A	634	ALA	0	-0.006	-0.018	24.757	-0.013	-0.013	0.000	0.000	0.000	0.000
594	A	635	PRO	0	-0.021	-0.002	27.961	-0.010	-0.010	0.000	0.000	0.000	0.000
595	A	636	VAL	0	0.023	0.026	29.871	0.005	0.005	0.000	0.000	0.000	0.000
596	A	637	THR	0	-0.053	-0.065	33.202	-0.004	-0.004	0.000	0.000	0.000	0.000
597	A	638	ASP	-1	-0.810	-0.906	35.391	0.011	0.011	0.000	0.000	0.000	0.000
598	A	639	TRP	0	0.038	0.008	32.915	0.003	0.003	0.000	0.000	0.000	0.000
599	A	640	GLY	0	-0.009	0.007	39.031	0.000	0.000	0.000	0.000	0.000	0.000
600	A	641	LEU	0	-0.053	-0.032	39.620	0.001	0.001	0.000	0.000	0.000	0.000
601	A	642	TYR	0	-0.048	-0.027	33.858	0.002	0.002	0.000	0.000	0.000	0.000
602	A	643	ASP	-1	-0.838	-0.926	39.121	0.012	0.012	0.000	0.000	0.000	0.000
603	A	644	SER	0	0.013	-0.014	41.539	-0.003	-0.003	0.000	0.000	0.000	0.000
604	A	645	HIS	0	0.007	0.005	42.421	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	646	TYR	0	0.056	0.037	34.294	-0.007	-0.007	0.000	0.000	0.000	0.000
606	A	647	THR	0	-0.018	-0.025	39.754	-0.005	-0.005	0.000	0.000	0.000	0.000
607	A	648	GLU	-1	-0.782	-0.868	40.661	0.001	0.001	0.000	0.000	0.000	0.000
608	A	649	ARG	1	0.743	0.881	37.183	0.009	0.009	0.000	0.000	0.000	0.000
609	A	650	TYR	0	-0.011	-0.010	36.703	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	651	MET	0	-0.020	0.018	40.291	-0.004	-0.004	0.000	0.000	0.000	0.000
611	A	652	ASP	-1	-0.751	-0.828	42.833	-0.012	-0.012	0.000	0.000	0.000	0.000
612	A	653	LEU	0	0.000	-0.019	46.039	0.002	0.002	0.000	0.000	0.000	0.000
613	A	654	PRO	0	0.045	0.010	46.672	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	655	ALA	0	-0.003	0.005	48.650	0.000	0.000	0.000	0.000	0.000	0.000
615	A	656	ARG	1	0.732	0.836	50.264	0.009	0.009	0.000	0.000	0.000	0.000
616	A	657	ASN	0	-0.059	-0.037	45.149	-0.003	-0.003	0.000	0.000	0.000	0.000
617	A	658	ASP	-1	-0.871	-0.917	47.476	0.002	0.002	0.000	0.000	0.000	0.000
618	A	659	ALA	0	-0.001	-0.015	47.507	0.001	0.001	0.000	0.000	0.000	0.000
619	A	660	GLY	0	0.025	0.019	44.643	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	661	TYR	0	0.009	-0.025	42.856	0.001	0.001	0.000	0.000	0.000	0.000
621	A	662	ARG	1	0.875	0.932	42.468	0.006	0.006	0.000	0.000	0.000	0.000
622	A	663	GLU	-1	-0.809	-0.889	40.959	-0.011	-0.011	0.000	0.000	0.000	0.000
623	A	664	ALA	0	0.017	0.027	38.700	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	665	ARG	1	0.884	0.955	37.792	-0.009	-0.009	0.000	0.000	0.000	0.000
625	A	666	VAL	0	0.052	0.008	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	667	LEU	0	-0.049	-0.035	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	668	THR	0	-0.073	-0.041	39.339	0.001	0.001	0.000	0.000	0.000	0.000
628	A	669	HIS	0	-0.022	-0.008	37.473	-0.003	-0.003	0.000	0.000	0.000	0.000
629	A	670	ILE	0	-0.002	0.000	35.953	0.000	0.000	0.000	0.000	0.000	0.000
630	A	671	GLU	-1	-0.938	-0.983	37.396	0.013	0.013	0.000	0.000	0.000	0.000
631	A	672	GLY	0	-0.015	0.005	37.230	0.000	0.000	0.000	0.000	0.000	0.000
632	A	673	LEU	0	-0.034	-0.012	30.711	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	674	ARG	1	0.784	0.879	33.359	0.010	0.010	0.000	0.000	0.000	0.000
634	A	675	SER	0	-0.024	-0.014	27.850	0.004	0.004	0.000	0.000	0.000	0.000
635	A	676	PRO	0	-0.042	-0.019	25.582	0.005	0.005	0.000	0.000	0.000	0.000
636	A	677	LEU	0	0.038	0.029	26.047	-0.003	-0.003	0.000	0.000	0.000	0.000
637	A	678	LEU	0	-0.012	0.007	21.199	0.009	0.009	0.000	0.000	0.000	0.000
638	A	679	LEU	0	-0.034	-0.024	25.042	-0.007	-0.007	0.000	0.000	0.000	0.000
639	A	680	ILE	0	0.018	-0.003	21.348	0.014	0.014	0.000	0.000	0.000	0.000
640	A	681	HIS	0	0.026	0.029	25.632	-0.014	-0.014	0.000	0.000	0.000	0.000
641	A	682	GLY	0	0.033	0.038	27.819	0.013	0.013	0.000	0.000	0.000	0.000
642	A	683	MET	0	-0.060	-0.040	28.707	-0.008	-0.008	0.000	0.000	0.000	0.000
643	A	684	ALA	0	0.041	0.027	31.559	-0.006	-0.006	0.000	0.000	0.000	0.000
644	A	685	ASP	-1	-0.808	-0.889	30.032	0.072	0.072	0.000	0.000	0.000	0.000
645	A	686	ASP	-1	-0.866	-0.925	32.185	0.078	0.078	0.000	0.000	0.000	0.000
646	A	687	ASN	0	0.002	0.023	31.581	-0.009	-0.009	0.000	0.000	0.000	0.000
647	A	688	VAL	0	-0.005	0.005	31.017	-0.007	-0.007	0.000	0.000	0.000	0.000
648	A	689	LEU	0	0.045	0.021	32.861	0.008	0.008	0.000	0.000	0.000	0.000
649	A	690	PHE	0	0.103	0.043	32.026	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	691	THR	0	0.014	-0.004	34.488	0.001	0.001	0.000	0.000	0.000	0.000
651	A	692	ASN	0	-0.001	0.007	33.946	-0.008	-0.008	0.000	0.000	0.000	0.000
652	A	693	SER	0	0.064	-0.005	31.129	-0.004	-0.004	0.000	0.000	0.000	0.000
653	A	694	THR	0	0.022	0.006	33.670	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	695	SER	0	-0.041	-0.010	36.582	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	696	LEU	0	0.043	0.019	32.118	-0.003	-0.003	0.000	0.000	0.000	0.000
656	A	697	MET	0	-0.045	-0.012	33.294	0.000	0.000	0.000	0.000	0.000	0.000
657	A	698	SER	0	-0.019	-0.012	35.620	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	699	ALA	0	0.004	0.004	38.298	-0.002	-0.002	0.000	0.000	0.000	0.000
659	A	700	LEU	0	0.020	0.002	33.119	-0.003	-0.003	0.000	0.000	0.000	0.000
660	A	701	GLN	0	-0.011	-0.013	35.679	-0.004	-0.004	0.000	0.000	0.000	0.000
661	A	702	LYS	1	0.894	0.955	38.768	-0.051	-0.051	0.000	0.000	0.000	0.000
662	A	703	ARG	1	0.926	0.984	38.975	-0.025	-0.025	0.000	0.000	0.000	0.000
663	A	704	GLY	0	-0.016	-0.008	39.725	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	705	GLN	0	-0.025	0.004	33.035	-0.003	-0.003	0.000	0.000	0.000	0.000
665	A	706	PRO	0	-0.006	-0.001	32.464	0.005	0.005	0.000	0.000	0.000	0.000
666	A	707	PHE	0	-0.039	-0.032	29.787	-0.005	-0.005	0.000	0.000	0.000	0.000
667	A	708	GLU	-1	-0.798	-0.855	24.731	0.149	0.149	0.000	0.000	0.000	0.000
668	A	709	LEU	0	0.006	-0.002	27.711	-0.007	-0.007	0.000	0.000	0.000	0.000
669	A	710	MET	0	0.007	0.003	23.327	0.017	0.017	0.000	0.000	0.000	0.000
670	A	711	THR	0	-0.011	-0.005	26.466	-0.008	-0.008	0.000	0.000	0.000	0.000
671	A	712	TYR	0	0.004	-0.034	21.981	0.004	0.004	0.000	0.000	0.000	0.000
672	A	713	PRO	0	0.025	0.005	27.961	-0.011	-0.011	0.000	0.000	0.000	0.000
673	A	714	GLY	0	-0.006	-0.013	29.845	0.012	0.012	0.000	0.000	0.000	0.000
674	A	715	ALA	0	-0.025	0.017	26.638	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	716	LYS	1	0.819	0.868	28.064	-0.110	-0.110	0.000	0.000	0.000	0.000
676	A	717	HIS	0	-0.047	-0.037	27.968	-0.006	-0.006	0.000	0.000	0.000	0.000
677	A	718	GLY	0	-0.012	0.000	24.160	-0.007	-0.007	0.000	0.000	0.000	0.000
678	A	719	LEU	0	-0.015	-0.002	21.257	0.010	0.010	0.000	0.000	0.000	0.000
679	A	720	SER	0	-0.001	-0.022	20.434	-0.005	-0.005	0.000	0.000	0.000	0.000
680	A	721	GLY	0	0.059	0.032	18.878	0.003	0.003	0.000	0.000	0.000	0.000
681	A	722	ALA	0	0.044	0.010	18.679	0.018	0.018	0.000	0.000	0.000	0.000
682	A	723	ASP	-1	-0.832	-0.909	19.595	0.255	0.255	0.000	0.000	0.000	0.000
683	A	724	ALA	0	-0.022	-0.002	17.757	-0.009	-0.009	0.000	0.000	0.000	0.000
684	A	725	LEU	0	-0.027	-0.005	13.220	-0.003	-0.003	0.000	0.000	0.000	0.000
685	A	726	HIS	0	0.002	0.010	16.138	0.025	0.025	0.000	0.000	0.000	0.000
686	A	727	ARG	1	0.970	0.984	17.679	-0.156	-0.156	0.000	0.000	0.000	0.000
687	A	728	TYR	0	-0.117	-0.091	13.602	-0.022	-0.022	0.000	0.000	0.000	0.000
688	A	729	ARG	1	0.865	0.930	12.024	-0.747	-0.747	0.000	0.000	0.000	0.000
689	A	730	VAL	0	-0.027	-0.019	15.510	-0.005	-0.005	0.000	0.000	0.000	0.000
690	A	731	ALA	0	-0.004	-0.012	16.729	-0.021	-0.021	0.000	0.000	0.000	0.000
691	A	732	GLU	-1	-0.844	-0.898	10.506	0.870	0.870	0.000	0.000	0.000	0.000
692	A	733	ALA	0	0.003	0.005	14.811	-0.025	-0.025	0.000	0.000	0.000	0.000
693	A	734	PHE	0	-0.049	-0.016	17.123	-0.033	-0.033	0.000	0.000	0.000	0.000
694	A	735	LEU	0	0.053	0.014	15.700	-0.027	-0.027	0.000	0.000	0.000	0.000
695	A	736	GLY	0	0.034	0.032	16.097	-0.029	-0.029	0.000	0.000	0.000	0.000
696	A	737	ARG	1	0.794	0.850	16.750	-0.204	-0.204	0.000	0.000	0.000	0.000
697	A	739	LEU	0	0.002	-0.006	17.279	-0.026	-0.026	0.000	0.000	0.000	0.000
698	A	740	LYS	1	0.852	0.945	17.341	-0.090	-0.090	0.000	0.000	0.000	0.000
699	A	741	PRO	0	-0.017	0.011	12.226	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYN)