FMO DATABASE

FMODB ID: 8N2GY

Calculation Name: 3BZC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BZC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HTY8

Base Structure: X-ray

Registration Date: 2023-09-26

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	730
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15459084.626313
FMO2-HF: Nuclear repulsion	15181270.98761
FMO2-HF: Total energy	-277813.638703
FMO2-MP2: Total energy	-278632.81893

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:1:MET)

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

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.
-5.189	1.523	9.475	-4.871	-11.315	-0.007

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.033

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.016	-0.010	2.493	-4.861	-1.577	2.598	-2.347	-3.535	-0.003
4	A	4	ILE	0	0.021	0.012	2.610	-0.999	-0.051	4.211	-1.147	-4.013	0.003
5	A	5	ASN	0	0.041	0.016	3.076	-0.232	0.797	0.064	-0.395	-0.698	0.000
6	A	6	THR	0	-0.038	-0.039	5.732	0.822	0.822	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.806	0.892	7.477	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.028	0.012	7.168	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.001	0.002	9.606	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.826	-0.863	11.531	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.779	-0.866	12.158	0.158	0.158	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.004	-0.004	12.460	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.048	-0.024	15.381	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.036	-0.004	17.621	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.020	-0.008	17.895	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.024	0.009	21.109	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.039	-0.022	20.793	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.025	-0.002	21.322	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.735	0.818	15.448	0.246	0.246	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.039	0.040	12.841	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.009	-0.025	13.372	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.050	0.000	8.431	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.003	0.003	8.094	-0.403	-0.403	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.032	0.022	9.879	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.000	0.016	6.627	0.071	0.071	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.025	-0.006	5.640	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.003	0.005	6.610	0.242	0.242	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.026	-0.006	9.831	0.141	0.141	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.023	-0.022	4.632	0.093	0.152	-0.001	-0.002	-0.055	0.000
30	A	30	ALA	0	0.016	0.015	7.832	0.248	0.248	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.028	0.014	8.843	0.126	0.126	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.005	10.362	0.062	0.062	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.789	-0.848	7.092	0.242	0.242	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-1.000	-0.982	10.733	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.082	-0.048	13.764	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.053	-0.014	15.062	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.014	-0.021	15.870	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.057	0.019	15.934	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.065	0.031	18.085	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.025	-0.011	18.694	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.012	-0.003	13.916	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.021	0.019	18.017	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.848	0.936	19.903	0.099	0.099	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.060	-0.076	21.759	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.826	0.904	17.282	0.150	0.150	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.893	0.947	17.697	0.114	0.114	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.788	-0.889	18.765	-0.212	-0.212	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.026	-0.002	13.631	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.024	0.016	13.239	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.005	-0.004	14.761	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.101	-0.065	17.534	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	0.010	12.894	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.838	-0.914	17.466	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.829	-0.939	18.422	-0.166	-0.166	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.001	0.009	18.892	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.005	-0.019	16.012	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.005	-0.003	13.650	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.737	0.824	14.666	0.108	0.108	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.015	0.008	15.025	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.018	-0.009	9.407	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.861	-0.917	11.120	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.859	-0.912	12.491	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.802	0.855	10.936	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.007	0.000	5.867	0.090	0.090	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.789	0.892	8.096	0.094	0.094	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.037	0.017	9.535	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.036	6.659	0.101	0.101	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.790	0.853	4.472	0.043	0.279	-0.001	-0.006	-0.229	0.000
69	A	69	GLU	-1	-0.918	-0.951	5.805	-0.183	-0.183	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.053	-0.015	7.068	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.797	-0.889	2.348	3.083	4.094	2.606	-0.958	-2.658	-0.007
72	A	72	GLU	-1	-0.921	-0.943	4.384	-0.446	-0.357	-0.001	-0.011	-0.077	0.000
73	A	73	ARG	1	0.712	0.835	6.490	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.751	0.812	5.705	-1.905	-1.849	-0.001	-0.005	-0.050	0.000
75	A	75	GLY	0	0.030	0.021	7.031	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.012	0.004	8.242	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.061	-0.026	11.322	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.007	-0.011	9.057	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.027	0.015	12.356	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.012	0.023	14.087	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.004	-0.020	15.431	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.992	-1.002	16.155	0.146	0.146	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.904	-0.943	17.672	0.092	0.092	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.158	-0.067	20.072	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.021	-0.009	21.995	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.913	0.949	21.369	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	0.011	14.602	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.008	-0.015	19.065	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.042	0.009	18.022	0.031	0.031	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.875	-0.926	17.690	0.207	0.207	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.015	0.015	17.129	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.020	-0.005	14.320	0.044	0.044	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.896	0.959	13.140	-0.213	-0.213	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.795	-0.902	13.638	0.372	0.372	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.030	0.019	10.689	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.868	0.947	6.326	-2.112	-2.112	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.042	-0.032	9.417	0.241	0.241	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.006	0.037	11.736	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.834	-0.906	10.331	0.608	0.608	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.058	0.040	11.663	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	101	LYS	1	1.019	0.996	12.680	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.002	-0.012	13.539	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.901	0.964	14.961	-0.275	-0.275	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.007	0.001	9.310	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.819	-0.892	13.983	0.138	0.138	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.852	-0.926	16.591	0.179	0.179	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.002	0.001	15.299	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.027	-0.033	15.862	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.033	-0.012	17.886	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.006	0.023	21.203	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.019	-0.012	19.497	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.924	0.990	19.881	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.001	0.009	21.610	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.949	0.955	24.504	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	115	ARG	1	1.003	0.990	27.652	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.959	0.964	31.076	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.004	-0.005	31.130	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.923	0.963	34.180	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.085	0.041	34.919	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.019	-0.007	30.944	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.004	0.009	34.635	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.014	0.004	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.003	-0.002	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.962	-0.965	36.142	0.049	0.049	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.062	-0.032	38.807	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.017	0.015	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.031	-0.025	41.317	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.012	0.003	38.385	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.022	39.095	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.025	0.007	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.028	-0.026	38.491	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.785	-0.884	37.129	0.061	0.061	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.014	0.024	39.705	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.038	-0.022	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.081	-0.034	35.551	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.910	-0.963	39.274	0.056	0.056	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.866	-0.906	41.625	0.036	0.036	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.022	-0.004	43.860	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.145	-0.090	46.455	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.002	0.023	46.794	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.000	-0.008	49.997	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.036	0.010	47.671	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.880	-0.960	49.347	0.030	0.030	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.016	-0.019	52.101	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.859	-0.918	48.296	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.020	-0.022	48.442	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.020	-0.013	49.403	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.844	0.913	47.212	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.011	-0.010	44.893	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.048	-0.006	48.305	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.754	-0.910	46.386	0.035	0.035	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.068	-0.015	49.622	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.958	-0.989	49.597	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.790	0.916	44.093	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.053	-0.021	44.924	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.042	-0.025	41.935	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.031	0.011	48.042	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.845	-0.927	50.760	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.082	0.050	50.233	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.949	0.969	49.297	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.018	-0.005	47.384	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.011	0.008	45.595	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.034	0.014	44.544	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.857	-0.921	42.896	0.040	0.040	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.003	-0.011	41.076	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.037	0.002	39.726	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.865	0.958	39.305	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.040	-0.064	36.779	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.039	-0.013	35.233	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.003	0.013	34.156	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.054	0.002	33.898	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.839	-0.898	30.926	0.067	0.067	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.896	0.948	29.545	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.015	-0.024	29.383	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.073	-0.048	29.142	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.912	-0.954	24.868	0.105	0.105	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.780	-0.869	24.546	0.125	0.125	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.060	0.016	20.809	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.038	-0.015	22.855	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.035	-0.006	24.894	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.009	-0.010	23.577	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.915	-0.944	21.893	0.151	0.151	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.883	0.933	24.141	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.025	-0.025	27.508	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.786	0.881	21.488	-0.149	-0.149	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.008	24.519	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.008	-0.008	26.930	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.004	-0.002	29.451	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.873	0.937	25.142	-0.076	-0.076	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.092	-0.057	28.710	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.827	-0.938	31.756	0.040	0.040	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.035	-0.001	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.015	0.005	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.034	-0.018	33.290	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.063	-0.021	35.869	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.019	-0.022	38.711	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.823	0.879	40.350	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.011	0.027	42.602	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.030	0.020	42.523	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.002	-0.030	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.032	0.020	48.241	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.874	0.927	49.901	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.830	-0.912	46.258	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.001	-0.014	49.104	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.929	-0.965	47.685	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.001	-0.002	45.153	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.019	0.001	45.976	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.885	0.952	40.987	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.020	0.002	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.037	0.022	43.402	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.958	-0.966	43.623	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.071	-0.061	40.320	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.016	-0.011	43.014	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.948	-0.985	45.304	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.038	-0.010	38.887	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.762	-0.844	40.567	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.755	-0.851	36.175	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.022	0.009	35.608	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.041	0.022	29.429	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.767	0.903	30.022	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.043	-0.030	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.004	0.026	32.034	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.033	-0.003	31.776	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.028	0.007	29.878	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	HIS	0	0.047	0.009	31.609	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.837	0.886	34.653	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.054	0.031	31.580	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.012	-0.009	28.934	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.062	-0.025	32.788	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.030	0.014	35.546	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.005	-0.004	29.518	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.769	0.887	33.872	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.007	0.025	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.906	0.944	33.066	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.045	-0.046	34.804	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.979	-0.974	36.524	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.027	0.034	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.045	0.014	40.398	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.069	-0.036	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.061	-0.029	38.948	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.015	0.000	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.043	-0.021	35.312	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.013	0.009	30.538	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.882	0.929	35.244	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.007	-0.004	35.380	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.008	0.016	38.258	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.925	-0.964	41.847	0.025	0.025	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.923	-0.951	43.684	0.031	0.031	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.000	0.000	45.407	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.003	-0.011	47.097	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.039	-0.023	48.055	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.006	0.009	45.025	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.043	-0.020	42.192	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.091	0.040	36.040	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.082	0.029	37.342	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	CYS	0	0.007	0.012	33.574	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.815	-0.910	35.290	0.045	0.045	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.001	0.003	37.778	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.003	0.024	33.141	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.015	-0.011	32.800	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.007	-0.005	34.562	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.910	-0.948	35.417	0.059	0.059	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.790	0.886	27.229	-0.103	-0.103	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.038	-0.029	30.477	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.017	0.025	35.532	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.057	-0.030	38.185	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.037	-0.017	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.009	-0.019	43.742	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.021	-0.020	46.496	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.009	-0.004	49.543	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.848	0.906	44.562	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.001	-0.001	50.745	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.055	0.026	46.345	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.779	-0.855	46.036	0.038	0.038	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.944	0.974	46.185	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.003	-0.007	41.537	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.088	0.034	41.138	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.004	0.015	41.477	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.987	-0.996	42.135	0.037	0.037	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.058	0.029	37.916	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.011	0.020	37.345	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.936	0.974	37.506	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	283	TRP	0	-0.019	-0.028	38.831	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.004	-0.013	32.970	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	TRP	0	0.025	0.005	31.694	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.846	0.913	34.657	-0.040	-0.040	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.043	-0.008	35.304	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.806	0.895	30.577	-0.066	-0.066	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.048	0.016	28.615	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.054	-0.035	29.902	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.047	0.017	30.643	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	HIS	0	-0.022	-0.013	22.642	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.008	-0.005	25.737	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.833	-0.876	27.608	0.045	0.045	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.027	-0.028	25.074	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.843	-0.907	22.731	0.115	0.115	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.013	-0.005	24.047	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.006	-0.003	26.442	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.000	0.000	23.927	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.857	-0.918	21.622	0.091	0.091	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.018	-0.006	23.231	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.921	0.956	25.668	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.860	-0.932	20.812	0.050	0.050	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.009	0.018	23.360	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.011	-0.004	24.513	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.859	-0.935	24.380	0.015	0.015	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.806	-0.903	20.554	0.013	0.013	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.932	-0.947	24.118	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.006	-0.014	26.920	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.023	-0.031	24.754	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.011	-0.015	24.821	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.037	-0.009	26.614	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.028	-0.022	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.044	0.022	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.969	0.992	28.644	0.045	0.045	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.035	-0.025	30.244	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.017	-0.014	29.590	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.031	-0.030	28.241	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.867	-0.935	31.100	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.090	-0.036	34.472	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.046	-0.032	30.699	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.014	-0.005	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.003	0.008	35.011	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.012	-0.011	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.023	0.003	39.564	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.020	0.000	42.313	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.016	-0.002	44.866	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.028	-0.019	45.368	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.879	0.935	47.758	0.026	0.026	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.024	0.033	50.835	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.040	-0.036	50.335	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.017	-0.008	53.089	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.005	0.004	52.312	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.041	-0.030	53.054	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.777	-0.898	52.216	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.055	-0.014	53.202	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.059	0.024	55.296	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.048	-0.007	57.837	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.913	0.933	53.210	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	THR	0	0.013	0.005	56.900	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.024	0.020	60.048	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.053	-0.019	57.412	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.833	0.921	54.853	0.009	0.009	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.011	-0.017	55.796	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.013	0.009	53.180	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.008	0.010	54.993	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.003	0.008	49.614	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.753	-0.875	51.221	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.012	0.012	50.498	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.068	-0.049	47.585	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.052	0.037	46.954	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.906	0.961	48.195	0.017	0.017	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.005	0.009	50.586	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.067	-0.041	52.947	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.789	-0.881	56.515	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.029	-0.007	55.346	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.004	-0.001	58.083	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	THR	0	0.035	0.022	59.322	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.018	0.016	61.431	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	TYR	0	0.039	-0.018	62.917	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.028	0.030	62.845	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	HIS	0	0.003	-0.018	60.007	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.061	0.017	65.196	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.035	-0.020	64.191	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.834	0.931	67.424	0.006	0.006	0.000	0.000	0.000	0.000
366	A	366	ASN	0	-0.001	0.016	68.942	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	GLN	0	0.037	0.002	68.676	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	TRP	0	-0.045	-0.010	63.920	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.913	-0.963	68.271	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	370	GLN	0	0.043	0.025	69.703	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.001	-0.019	63.718	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.017	0.009	64.748	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.048	0.032	66.367	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	VAL	0	-0.014	-0.005	63.987	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.013	0.001	60.473	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.053	0.038	62.898	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.015	-0.004	65.075	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.019	-0.011	60.407	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	CYS	0	-0.031	-0.023	60.255	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.020	0.013	61.288	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.802	0.893	62.801	0.011	0.011	0.000	0.000	0.000	0.000
382	A	382	HIS	0	-0.031	-0.041	58.218	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.061	-0.019	58.295	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.036	-0.011	55.894	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.854	-0.907	53.925	-0.022	-0.022	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.016	-0.012	50.072	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.003	-0.011	54.017	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.012	0.025	49.729	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.024	-0.018	51.576	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.063	0.047	49.545	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	ASN	0	0.020	-0.015	46.817	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.115	0.074	50.346	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.061	-0.042	51.591	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.027	0.009	54.884	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.031	0.027	53.504	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.957	0.987	55.601	0.008	0.008	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.907	-0.957	57.867	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	398	THR	0	-0.010	-0.039	57.114	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.814	-0.904	56.276	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	400	LYS	1	0.977	0.991	58.108	0.009	0.009	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.008	0.009	61.369	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.005	0.011	58.110	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	GLY	0	0.075	0.034	60.133	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.858	-0.930	61.120	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.052	-0.033	61.152	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.020	0.007	58.133	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.938	0.974	62.660	0.013	0.013	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.819	0.910	65.628	0.010	0.010	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.007	0.000	65.340	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	PRO	0	0.057	0.034	64.458	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	GLY	0	-0.056	-0.029	64.710	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.058	-0.028	62.154	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.888	0.953	59.722	0.018	0.018	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.038	0.034	58.203	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	THR	0	-0.007	-0.002	53.649	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.809	0.908	54.690	0.014	0.014	0.000	0.000	0.000	0.000
417	A	417	ILE	0	0.016	0.004	48.227	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	MET	0	-0.044	-0.004	49.999	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.010	-0.003	45.221	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.022	-0.013	43.133	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.868	-0.967	45.012	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.000	0.009	42.511	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	GLY	0	0.056	0.023	41.209	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.021	0.010	41.912	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.020	-0.003	44.909	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	VAL	0	0.020	0.011	39.368	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.002	-0.028	42.105	0.001	0.001	0.000	0.000	0.000	0.000
428	A	428	SER	0	-0.070	-0.018	43.413	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	ALA	0	-0.010	-0.011	44.824	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	SER	0	-0.056	-0.028	41.388	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.895	-0.964	41.233	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.048	-0.024	39.792	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.075	0.030	42.625	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	ALA	0	-0.036	-0.012	45.598	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	LYS	1	0.920	0.950	41.123	0.013	0.013	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.797	-0.840	44.034	-0.019	-0.019	0.000	0.000	0.000	0.000
437	A	437	PHE	0	-0.016	-0.011	47.167	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	PRO	0	0.008	0.014	50.132	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	GLU	-1	-0.920	-0.968	52.308	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.031	-0.003	52.380	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.817	-0.889	54.044	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	442	VAL	0	0.036	-0.007	49.901	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	SER	0	-0.105	-0.075	51.652	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	444	LEU	0	0.026	0.010	53.942	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	ARG	1	0.877	0.946	48.848	0.009	0.009	0.000	0.000	0.000	0.000
446	A	446	GLY	0	0.046	0.025	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	447	ALA	0	0.009	0.003	48.989	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	VAL	0	-0.006	-0.008	48.660	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	SER	0	-0.039	-0.026	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	450	ILE	0	-0.040	-0.029	45.764	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	ALA	0	0.018	-0.004	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.847	0.922	44.580	0.019	0.019	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.896	0.953	39.911	0.022	0.022	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.021	-0.008	43.336	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	GLN	0	-0.033	-0.026	45.090	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.760	-0.881	39.014	-0.040	-0.040	0.000	0.000	0.000	0.000
457	A	457	PRO	0	0.026	0.015	38.898	0.001	0.001	0.000	0.000	0.000	0.000
458	A	458	LEU	0	0.014	0.023	32.582	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	ALA	0	-0.017	-0.016	36.599	0.001	0.001	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.789	-0.881	38.334	-0.020	-0.020	0.000	0.000	0.000	0.000
461	A	461	LEU	0	-0.035	-0.024	36.439	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	VAL	0	-0.017	0.000	32.655	0.001	0.001	0.000	0.000	0.000	0.000
463	A	463	LYS	1	0.729	0.859	35.033	0.022	0.022	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.072	-0.021	36.927	0.002	0.002	0.000	0.000	0.000	0.000
465	A	465	GLU	-1	-0.852	-0.926	32.798	-0.014	-0.014	0.000	0.000	0.000	0.000
466	A	466	PRO	0	0.069	0.020	29.918	0.001	0.001	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.890	0.935	30.065	0.013	0.013	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.016	0.008	33.196	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	ILE	0	-0.038	0.008	33.896	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	GLY	0	-0.044	-0.009	36.556	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	VAL	0	-0.015	-0.003	31.782	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.044	0.005	34.708	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	GLN	0	-0.040	0.001	35.818	0.003	0.003	0.000	0.000	0.000	0.000
474	A	474	TYR	0	-0.016	-0.031	36.128	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.060	0.032	32.549	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	HIS	0	-0.067	-0.023	32.000	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	ASP	-1	-0.833	-0.927	32.786	0.009	0.009	0.000	0.000	0.000	0.000
478	A	478	VAL	0	0.015	0.032	27.649	0.003	0.003	0.000	0.000	0.000	0.000
479	A	479	SER	0	0.008	0.000	23.484	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	480	GLN	0	-0.013	-0.033	26.355	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	481	LEU	0	-0.018	-0.005	22.462	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	482	LYS	1	0.826	0.905	20.079	-0.032	-0.032	0.000	0.000	0.000	0.000
483	A	483	LEU	0	0.019	0.026	22.900	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	484	ALA	0	-0.033	-0.022	25.449	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.981	0.992	17.664	0.033	0.033	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.009	0.009	22.781	-0.011	-0.011	0.000	0.000	0.000	0.000
487	A	487	LEU	0	0.003	-0.012	23.800	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.840	-0.908	24.497	-0.037	-0.037	0.000	0.000	0.000	0.000
489	A	489	ALA	0	0.030	0.023	21.576	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.033	0.032	23.301	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	491	VAL	0	-0.005	-0.018	26.270	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.901	-0.925	21.620	-0.092	-0.092	0.000	0.000	0.000	0.000
493	A	493	ASP	-1	-0.758	-0.865	22.683	-0.109	-0.109	0.000	0.000	0.000	0.000
494	A	494	CYS	0	-0.056	-0.024	25.447	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	VAL	0	-0.003	-0.008	28.966	0.002	0.002	0.000	0.000	0.000	0.000
496	A	496	ASN	0	-0.033	-0.022	25.870	0.003	0.003	0.000	0.000	0.000	0.000
497	A	497	ALA	0	-0.011	0.016	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	498	VAL	0	-0.041	-0.019	29.006	0.001	0.001	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.000	0.016	31.154	0.001	0.001	0.000	0.000	0.000	0.000
500	A	500	VAL	0	-0.011	-0.029	32.124	0.004	0.004	0.000	0.000	0.000	0.000
501	A	501	ASP	-1	-0.831	-0.885	34.519	-0.036	-0.036	0.000	0.000	0.000	0.000
502	A	502	VAL	0	0.028	0.004	35.368	0.002	0.002	0.000	0.000	0.000	0.000
503	A	503	ASN	0	-0.028	-0.019	37.290	0.003	0.003	0.000	0.000	0.000	0.000
504	A	504	THR	0	-0.021	-0.031	40.513	0.002	0.002	0.000	0.000	0.000	0.000
505	A	505	ALA	0	-0.033	0.016	36.538	0.001	0.001	0.000	0.000	0.000	0.000
506	A	506	SER	0	0.063	0.027	38.321	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	ALA	0	0.054	0.008	36.249	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	508	ALA	0	-0.004	-0.007	34.421	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	509	LEU	0	0.045	0.022	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	510	LEU	0	0.018	0.000	32.142	-0.004	-0.004	0.000	0.000	0.000	0.000
511	A	511	ALA	0	-0.038	-0.016	30.344	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	512	ARG	1	0.780	0.888	26.600	0.041	0.041	0.000	0.000	0.000	0.000
513	A	513	ILE	0	0.002	0.010	27.198	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	514	SER	0	0.035	0.018	23.062	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	GLY	0	0.017	-0.002	23.117	0.002	0.002	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.091	-0.046	24.030	0.009	0.009	0.000	0.000	0.000	0.000
517	A	517	ASN	0	0.068	0.027	26.103	0.002	0.002	0.000	0.000	0.000	0.000
518	A	518	SER	0	0.054	0.003	28.361	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	THR	0	-0.013	0.004	30.992	0.001	0.001	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.017	-0.001	27.470	0.001	0.001	0.000	0.000	0.000	0.000
521	A	521	ALA	0	0.051	0.031	31.818	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	GLN	0	-0.034	-0.025	33.521	0.001	0.001	0.000	0.000	0.000	0.000
523	A	523	ASN	0	-0.048	-0.035	34.275	0.002	0.002	0.000	0.000	0.000	0.000
524	A	524	ILE	0	0.001	0.008	32.415	0.001	0.001	0.000	0.000	0.000	0.000
525	A	525	VAL	0	-0.024	-0.013	36.882	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.011	0.017	39.580	0.001	0.001	0.000	0.000	0.000	0.000
527	A	527	HIS	0	0.014	0.004	39.363	0.001	0.001	0.000	0.000	0.000	0.000
528	A	528	ARG	1	0.843	0.928	39.703	0.026	0.026	0.000	0.000	0.000	0.000
529	A	529	ASP	-1	-0.947	-0.968	42.513	-0.018	-0.018	0.000	0.000	0.000	0.000
530	A	530	ALA	0	-0.088	-0.041	44.474	0.001	0.001	0.000	0.000	0.000	0.000
531	A	531	ASN	0	-0.083	-0.056	43.896	0.001	0.001	0.000	0.000	0.000	0.000
532	A	532	GLY	0	0.010	0.024	45.777	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	ALA	0	-0.056	-0.033	43.478	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	534	PHE	0	0.018	0.010	38.368	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	ARG	1	0.827	0.863	41.381	0.027	0.027	0.000	0.000	0.000	0.000
536	A	536	THR	0	-0.050	-0.043	38.846	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	537	ARG	1	0.865	0.915	32.447	0.062	0.062	0.000	0.000	0.000	0.000
538	A	538	ASP	-1	-0.845	-0.915	34.816	-0.038	-0.038	0.000	0.000	0.000	0.000
539	A	539	GLU	-1	-0.790	-0.877	35.884	-0.028	-0.028	0.000	0.000	0.000	0.000
540	A	540	LEU	0	0.023	0.009	32.985	0.002	0.002	0.000	0.000	0.000	0.000
541	A	541	LYS	1	0.828	0.921	31.101	0.045	0.045	0.000	0.000	0.000	0.000
542	A	542	LYS	1	0.814	0.906	34.025	0.033	0.033	0.000	0.000	0.000	0.000
543	A	543	VAL	0	-0.002	0.026	34.452	0.002	0.002	0.000	0.000	0.000	0.000
544	A	544	SER	0	0.006	0.002	34.218	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	ARG	1	0.931	0.936	30.656	0.008	0.008	0.000	0.000	0.000	0.000
546	A	546	LEU	0	-0.002	0.020	29.594	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	547	GLY	0	0.019	0.010	27.891	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	GLU	-1	-0.905	-0.957	25.534	-0.043	-0.043	0.000	0.000	0.000	0.000
549	A	549	LYS	1	0.944	0.956	17.725	0.028	0.028	0.000	0.000	0.000	0.000
550	A	550	THR	0	-0.002	0.002	23.488	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	551	PHE	0	0.008	-0.007	25.463	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	552	GLU	-1	-0.834	-0.903	21.019	-0.105	-0.105	0.000	0.000	0.000	0.000
553	A	553	GLN	0	0.051	0.030	19.560	-0.012	-0.012	0.000	0.000	0.000	0.000
554	A	554	ALA	0	0.064	0.046	23.496	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	555	ALA	0	-0.011	-0.009	26.962	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	GLY	0	0.001	0.001	27.795	0.003	0.003	0.000	0.000	0.000	0.000
557	A	557	PHE	0	-0.014	-0.011	23.949	0.000	0.000	0.000	0.000	0.000	0.000
558	A	558	LEU	0	-0.061	-0.016	29.592	0.005	0.005	0.000	0.000	0.000	0.000
559	A	559	ARG	1	0.865	0.920	32.559	0.052	0.052	0.000	0.000	0.000	0.000
560	A	560	VAL	0	-0.006	-0.018	35.670	0.003	0.003	0.000	0.000	0.000	0.000
561	A	561	MET	0	0.015	0.019	38.948	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	562	ASN	0	-0.062	-0.031	41.702	0.001	0.001	0.000	0.000	0.000	0.000
563	A	563	GLY	0	0.079	0.047	42.779	0.002	0.002	0.000	0.000	0.000	0.000
564	A	564	ASP	-1	-0.835	-0.897	43.714	-0.029	-0.029	0.000	0.000	0.000	0.000
565	A	565	ASN	0	-0.015	-0.012	37.165	0.000	0.000	0.000	0.000	0.000	0.000
566	A	566	PRO	0	-0.007	-0.008	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	567	LEU	0	0.021	0.018	35.482	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	568	ASP	-1	-0.735	-0.840	35.643	-0.050	-0.050	0.000	0.000	0.000	0.000
569	A	569	ALA	0	-0.009	0.016	36.412	0.000	0.000	0.000	0.000	0.000	0.000
570	A	570	SER	0	-0.029	-0.024	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	571	ALA	0	-0.006	-0.001	29.898	0.001	0.001	0.000	0.000	0.000	0.000
572	A	572	VAL	0	-0.009	0.005	29.684	-0.008	-0.008	0.000	0.000	0.000	0.000
573	A	573	HIS	0	0.054	0.033	25.143	0.009	0.009	0.000	0.000	0.000	0.000
574	A	574	PRO	0	0.020	-0.003	29.077	0.000	0.000	0.000	0.000	0.000	0.000
575	A	575	GLU	-1	-0.887	-0.924	23.973	-0.111	-0.111	0.000	0.000	0.000	0.000
576	A	576	THR	0	-0.057	-0.032	27.540	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	577	TYR	0	-0.038	-0.052	29.935	0.002	0.002	0.000	0.000	0.000	0.000
578	A	578	PRO	0	0.039	0.012	31.716	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	-0.007	0.010	29.500	0.003	0.003	0.000	0.000	0.000	0.000
580	A	580	VAL	0	0.057	0.012	33.075	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	GLN	0	-0.022	-0.003	35.535	0.002	0.002	0.000	0.000	0.000	0.000
582	A	582	ARG	1	0.821	0.899	30.029	0.084	0.084	0.000	0.000	0.000	0.000
583	A	583	ILE	0	-0.002	0.010	34.272	0.001	0.001	0.000	0.000	0.000	0.000
584	A	584	ALA	0	-0.008	0.010	38.405	0.002	0.002	0.000	0.000	0.000	0.000
585	A	585	ALA	0	-0.011	-0.014	41.043	0.002	0.002	0.000	0.000	0.000	0.000
586	A	586	ASP	-1	-0.828	-0.891	40.120	-0.055	-0.055	0.000	0.000	0.000	0.000
587	A	587	THR	0	-0.084	-0.059	41.671	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	GLU	-1	-0.985	-0.983	44.138	-0.036	-0.036	0.000	0.000	0.000	0.000
589	A	589	ARG	1	0.738	0.847	45.204	0.045	0.045	0.000	0.000	0.000	0.000
590	A	590	ASP	-1	-0.848	-0.928	44.658	-0.040	-0.040	0.000	0.000	0.000	0.000
591	A	591	ILE	0	0.065	0.018	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	592	ARG	1	0.896	0.943	42.673	0.035	0.035	0.000	0.000	0.000	0.000
593	A	593	SER	0	-0.031	-0.017	45.240	0.001	0.001	0.000	0.000	0.000	0.000
594	A	594	LEU	0	-0.038	-0.006	40.858	0.000	0.000	0.000	0.000	0.000	0.000
595	A	595	ILE	0	-0.003	0.009	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	596	GLY	0	0.026	0.035	42.422	0.002	0.002	0.000	0.000	0.000	0.000
597	A	597	ASP	-1	-0.862	-0.906	44.192	-0.042	-0.042	0.000	0.000	0.000	0.000
598	A	598	SER	0	-0.006	-0.056	42.124	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	599	ALA	0	-0.091	-0.045	42.685	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	600	PHE	0	0.003	-0.002	43.660	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	601	LEU	0	0.063	0.032	39.200	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	602	LYS	1	0.923	0.971	39.443	0.050	0.050	0.000	0.000	0.000	0.000
603	A	603	ARG	1	0.883	0.941	40.256	0.045	0.045	0.000	0.000	0.000	0.000
604	A	604	LEU	0	-0.031	0.014	38.688	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	ASP	-1	-0.797	-0.889	35.518	-0.084	-0.084	0.000	0.000	0.000	0.000
606	A	606	PRO	0	0.017	-0.006	32.418	0.000	0.000	0.000	0.000	0.000	0.000
607	A	607	LYS	1	0.891	0.920	31.013	0.087	0.087	0.000	0.000	0.000	0.000
608	A	608	LYS	1	0.740	0.877	32.749	0.061	0.061	0.000	0.000	0.000	0.000
609	A	609	PHE	0	-0.023	-0.031	33.232	0.003	0.003	0.000	0.000	0.000	0.000
610	A	610	THR	0	-0.064	-0.012	27.915	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	611	ASP	-1	-0.791	-0.890	26.713	-0.098	-0.098	0.000	0.000	0.000	0.000
612	A	612	GLU	-1	-0.931	-0.963	23.148	-0.119	-0.119	0.000	0.000	0.000	0.000
613	A	613	THR	0	-0.056	-0.011	21.911	-0.016	-0.016	0.000	0.000	0.000	0.000
614	A	614	PHE	0	0.000	-0.008	22.691	-0.011	-0.011	0.000	0.000	0.000	0.000
615	A	615	GLY	0	0.073	0.047	24.163	0.008	0.008	0.000	0.000	0.000	0.000
616	A	616	LEU	0	-0.001	-0.031	25.353	0.009	0.009	0.000	0.000	0.000	0.000
617	A	617	PRO	0	0.037	0.016	22.797	0.012	0.012	0.000	0.000	0.000	0.000
618	A	618	THR	0	0.060	0.019	24.208	0.013	0.013	0.000	0.000	0.000	0.000
619	A	619	VAL	0	-0.007	0.000	26.735	0.011	0.011	0.000	0.000	0.000	0.000
620	A	620	THR	0	-0.097	-0.062	28.649	0.007	0.007	0.000	0.000	0.000	0.000
621	A	621	ASP	-1	-0.802	-0.882	26.859	-0.116	-0.116	0.000	0.000	0.000	0.000
622	A	622	ILE	0	0.040	0.019	29.651	0.008	0.008	0.000	0.000	0.000	0.000
623	A	623	LEU	0	-0.015	-0.007	32.250	0.007	0.007	0.000	0.000	0.000	0.000
624	A	624	LYS	1	0.839	0.909	29.743	0.111	0.111	0.000	0.000	0.000	0.000
625	A	625	GLU	-1	-0.780	-0.887	32.093	-0.069	-0.069	0.000	0.000	0.000	0.000
626	A	626	LEU	0	-0.013	-0.007	35.123	0.005	0.005	0.000	0.000	0.000	0.000
627	A	627	ASP	-1	-0.800	-0.867	37.999	-0.051	-0.051	0.000	0.000	0.000	0.000
628	A	628	LYS	1	0.784	0.875	38.127	0.058	0.058	0.000	0.000	0.000	0.000
629	A	629	PRO	0	0.015	0.009	36.664	-0.003	-0.003	0.000	0.000	0.000	0.000
630	A	630	GLY	0	0.000	-0.006	34.520	0.003	0.003	0.000	0.000	0.000	0.000
631	A	631	ARG	1	0.866	0.953	35.599	0.060	0.060	0.000	0.000	0.000	0.000
632	A	632	ASP	-1	-0.762	-0.870	34.947	-0.053	-0.053	0.000	0.000	0.000	0.000
633	A	633	PRO	0	-0.065	-0.034	31.942	0.001	0.001	0.000	0.000	0.000	0.000
634	A	634	ARG	1	0.755	0.853	34.393	0.044	0.044	0.000	0.000	0.000	0.000
635	A	635	PRO	0	-0.017	-0.008	36.637	0.000	0.000	0.000	0.000	0.000	0.000
636	A	636	GLU	-1	-0.832	-0.912	39.561	-0.035	-0.035	0.000	0.000	0.000	0.000
637	A	637	PHE	0	0.031	0.032	42.857	0.001	0.001	0.000	0.000	0.000	0.000
638	A	638	LYS	1	0.793	0.883	45.366	0.034	0.034	0.000	0.000	0.000	0.000
639	A	639	THR	0	0.012	-0.014	48.736	0.000	0.000	0.000	0.000	0.000	0.000
640	A	640	ALA	0	-0.042	-0.019	52.015	0.001	0.001	0.000	0.000	0.000	0.000
641	A	641	GLU	-1	-0.881	-0.929	47.988	-0.028	-0.028	0.000	0.000	0.000	0.000
642	A	642	PHE	0	-0.012	-0.011	47.107	0.001	0.001	0.000	0.000	0.000	0.000
643	A	643	GLN	0	-0.063	-0.039	53.271	0.000	0.000	0.000	0.000	0.000	0.000
644	A	644	GLU	-1	-0.851	-0.931	56.774	-0.016	-0.016	0.000	0.000	0.000	0.000
645	A	645	GLY	0	-0.043	-0.030	59.073	0.000	0.000	0.000	0.000	0.000	0.000
646	A	646	VAL	0	-0.029	-0.005	58.935	0.000	0.000	0.000	0.000	0.000	0.000
647	A	647	GLU	-1	-0.924	-0.956	62.002	-0.013	-0.013	0.000	0.000	0.000	0.000
648	A	648	SER	0	-0.086	-0.078	63.359	0.000	0.000	0.000	0.000	0.000	0.000
649	A	649	LEU	0	0.040	0.012	60.480	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	650	LYS	1	0.900	0.946	60.154	0.017	0.017	0.000	0.000	0.000	0.000
651	A	651	ASP	-1	-0.896	-0.922	59.472	-0.019	-0.019	0.000	0.000	0.000	0.000
652	A	652	LEU	0	0.022	0.028	57.000	0.000	0.000	0.000	0.000	0.000	0.000
653	A	653	LYS	1	0.930	0.947	52.695	0.023	0.023	0.000	0.000	0.000	0.000
654	A	654	PRO	0	-0.047	-0.032	50.076	0.001	0.001	0.000	0.000	0.000	0.000
655	A	655	GLY	0	0.082	0.044	48.471	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	656	MET	0	-0.025	0.035	49.120	0.000	0.000	0.000	0.000	0.000	0.000
657	A	657	VAL	0	-0.009	-0.024	48.961	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	LEU	0	-0.020	-0.013	52.038	0.001	0.001	0.000	0.000	0.000	0.000
659	A	659	GLU	-1	-0.890	-0.956	55.010	-0.013	-0.013	0.000	0.000	0.000	0.000
660	A	660	GLY	0	0.013	0.019	57.625	0.000	0.000	0.000	0.000	0.000	0.000
661	A	661	VAL	0	-0.011	0.000	59.728	0.000	0.000	0.000	0.000	0.000	0.000
662	A	662	VAL	0	-0.024	0.004	59.192	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	663	THR	0	-0.016	-0.035	61.893	0.001	0.001	0.000	0.000	0.000	0.000
664	A	664	ASN	0	-0.041	-0.032	63.612	0.001	0.001	0.000	0.000	0.000	0.000
665	A	665	VAL	0	0.002	0.008	59.456	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	666	THR	0	0.005	-0.004	60.689	0.000	0.000	0.000	0.000	0.000	0.000
667	A	667	ASN	0	0.023	0.007	59.789	0.000	0.000	0.000	0.000	0.000	0.000
668	A	668	PHE	0	-0.024	-0.016	57.192	0.000	0.000	0.000	0.000	0.000	0.000
669	A	669	GLY	0	0.019	0.010	56.330	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	670	ALA	0	0.000	0.015	57.240	0.001	0.001	0.000	0.000	0.000	0.000
671	A	671	PHE	0	-0.045	-0.015	58.453	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	672	VAL	0	-0.001	-0.004	57.570	0.001	0.001	0.000	0.000	0.000	0.000
673	A	673	ASP	-1	-0.791	-0.889	60.718	-0.013	-0.013	0.000	0.000	0.000	0.000
674	A	674	ILE	0	-0.059	-0.046	57.929	0.000	0.000	0.000	0.000	0.000	0.000
675	A	675	GLY	0	0.027	0.028	61.309	0.000	0.000	0.000	0.000	0.000	0.000
676	A	676	VAL	0	-0.054	-0.039	61.734	0.000	0.000	0.000	0.000	0.000	0.000
677	A	677	HIS	0	-0.053	-0.029	64.665	0.000	0.000	0.000	0.000	0.000	0.000
678	A	678	GLN	0	-0.050	-0.036	62.978	0.001	0.001	0.000	0.000	0.000	0.000
679	A	679	ASP	-1	-0.806	-0.864	62.628	-0.013	-0.013	0.000	0.000	0.000	0.000
680	A	680	GLY	0	-0.038	-0.021	58.486	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	681	LEU	0	-0.082	-0.039	56.715	0.001	0.001	0.000	0.000	0.000	0.000
682	A	682	VAL	0	0.001	0.010	52.784	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	683	HIS	0	0.027	0.004	52.014	0.001	0.001	0.000	0.000	0.000	0.000
684	A	684	ILE	0	0.068	0.022	52.353	0.000	0.000	0.000	0.000	0.000	0.000
685	A	685	SER	0	-0.031	-0.024	47.760	0.001	0.001	0.000	0.000	0.000	0.000
686	A	686	ALA	0	-0.044	-0.028	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	687	LEU	0	0.023	0.032	49.806	0.000	0.000	0.000	0.000	0.000	0.000
688	A	688	SER	0	0.021	0.007	48.453	0.001	0.001	0.000	0.000	0.000	0.000
689	A	689	GLU	-1	-0.859	-0.902	42.776	-0.016	-0.016	0.000	0.000	0.000	0.000
690	A	690	LYS	1	0.865	0.922	43.691	0.010	0.010	0.000	0.000	0.000	0.000
691	A	691	PHE	0	-0.001	-0.004	44.988	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	692	VAL	0	0.006	0.007	46.800	0.001	0.001	0.000	0.000	0.000	0.000
693	A	693	LYS	1	0.928	0.965	50.529	0.006	0.006	0.000	0.000	0.000	0.000
694	A	694	ASP	-1	-0.833	-0.942	52.716	-0.009	-0.009	0.000	0.000	0.000	0.000
695	A	695	PRO	0	0.008	0.001	55.570	0.000	0.000	0.000	0.000	0.000	0.000
696	A	696	TYR	0	-0.032	-0.025	56.673	0.000	0.000	0.000	0.000	0.000	0.000
697	A	697	GLU	-1	-0.963	-0.968	55.260	-0.005	-0.005	0.000	0.000	0.000	0.000
698	A	698	VAL	0	-0.095	-0.044	52.375	0.000	0.000	0.000	0.000	0.000	0.000
699	A	699	VAL	0	-0.024	-0.013	55.200	0.000	0.000	0.000	0.000	0.000	0.000
700	A	700	LYS	1	0.891	0.943	57.936	0.008	0.008	0.000	0.000	0.000	0.000
701	A	701	ALA	0	0.016	0.011	61.669	0.000	0.000	0.000	0.000	0.000	0.000
702	A	702	GLY	0	-0.034	-0.016	64.092	0.001	0.001	0.000	0.000	0.000	0.000
703	A	703	ASP	-1	-0.863	-0.933	59.342	-0.009	-0.009	0.000	0.000	0.000	0.000
704	A	704	ILE	0	-0.037	-0.030	59.416	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	705	VAL	0	0.004	0.016	55.418	0.000	0.000	0.000	0.000	0.000	0.000
706	A	706	LYS	1	0.881	0.928	51.707	0.014	0.014	0.000	0.000	0.000	0.000
707	A	707	VAL	0	-0.026	-0.005	52.285	-0.001	-0.001	0.000	0.000	0.000	0.000
708	A	708	LYS	1	0.854	0.892	45.529	0.024	0.024	0.000	0.000	0.000	0.000
709	A	709	VAL	0	-0.045	-0.008	51.184	0.000	0.000	0.000	0.000	0.000	0.000
710	A	710	MET	0	-0.011	0.000	47.076	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	711	GLU	-1	-0.866	-0.944	48.886	-0.030	-0.030	0.000	0.000	0.000	0.000
712	A	712	VAL	0	-0.054	-0.016	52.317	0.001	0.001	0.000	0.000	0.000	0.000
713	A	713	ASP	-1	-0.852	-0.931	55.423	-0.023	-0.023	0.000	0.000	0.000	0.000
714	A	714	ILE	0	0.035	0.004	58.106	0.001	0.001	0.000	0.000	0.000	0.000
715	A	715	PRO	0	-0.038	-0.016	60.092	0.001	0.001	0.000	0.000	0.000	0.000
716	A	716	ARG	1	0.876	0.946	60.955	0.018	0.018	0.000	0.000	0.000	0.000
717	A	717	ASN	0	0.005	0.002	62.570	0.000	0.000	0.000	0.000	0.000	0.000
718	A	718	ARG	1	0.966	0.989	58.291	0.020	0.020	0.000	0.000	0.000	0.000
719	A	719	VAL	0	0.098	0.032	56.300	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	720	GLY	0	0.008	0.017	54.004	0.001	0.001	0.000	0.000	0.000	0.000
721	A	721	LEU	0	-0.003	0.008	53.234	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	722	SER	0	0.020	-0.001	48.293	0.001	0.001	0.000	0.000	0.000	0.000
723	A	723	MET	0	-0.022	-0.003	50.011	0.001	0.001	0.000	0.000	0.000	0.000
724	A	724	ARG	1	0.922	0.957	43.111	0.024	0.024	0.000	0.000	0.000	0.000
725	A	725	MET	0	0.018	0.009	40.706	-0.001	-0.001	0.000	0.000	0.000	0.000
726	A	726	SER	0	-0.037	-0.018	40.913	0.000	0.000	0.000	0.000	0.000	0.000
727	A	727	ASP	-1	-0.761	-0.859	41.259	-0.029	-0.029	0.000	0.000	0.000	0.000
728	A	728	THR	0	-0.040	-0.025	39.754	-0.002	-0.002	0.000	0.000	0.000	0.000
729	A	729	PRO	0	-0.022	-0.007	42.991	0.000	0.000	0.000	0.000	0.000	0.000
730	A	730	GLY	0	-0.030	-0.001	44.726	-0.003	-0.003	0.000	0.000	0.000	0.000

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