FMO DATABASE

FMODB ID: K2GL3

Calculation Name: 2P6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P6R

Chain ID: A

ChEMBL ID:

UniProt ID: P0DMI1

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	686
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16549397.88233
FMO2-HF: Nuclear repulsion	16279135.938757
FMO2-HF: Total energy	-270261.943574
FMO2-MP2: Total energy	-271054.031548

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A: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.
-11.776	-4.114	1.57	-2.673	-6.559	-0.006

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 : 0.038 / q_NPA : 0.017

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	VAL	0	0.026	-0.017	3.784	-1.998	0.225	-0.018	-0.947	-1.258	0.004
4	A	4	GLU	-1	-0.836	-0.913	4.936	-0.727	-0.532	-0.001	-0.007	-0.186	0.000
5	A	5	GLU	-1	-0.833	-0.918	2.972	-6.784	-4.218	0.342	-0.960	-1.948	-0.007
6	A	6	LEU	0	-0.028	0.002	2.515	-3.733	-0.909	1.182	-1.216	-2.790	-0.003
7	A	7	ALA	0	0.029	0.014	3.114	0.935	0.681	0.066	0.471	-0.283	0.000
8	A	8	GLU	-1	-0.873	-0.932	6.502	-0.853	-0.853	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.029	-0.017	4.198	0.150	0.258	-0.001	-0.014	-0.094	0.000
10	A	10	ILE	0	-0.025	-0.009	6.012	0.376	0.376	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.006	-0.019	8.158	0.211	0.211	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.044	-0.015	9.546	0.170	0.170	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.017	-0.027	10.014	0.114	0.114	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.001	-0.001	11.713	0.088	0.088	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.026	-0.017	13.875	0.059	0.059	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.016	0.000	14.976	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.011	-0.011	15.577	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.009	0.002	18.429	0.030	0.030	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.975	0.996	17.416	0.370	0.370	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-1.026	-0.998	20.931	-0.203	-0.203	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-1.015	-0.979	22.802	-0.153	-0.153	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.026	0.065	23.130	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.034	-0.064	24.064	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.809	-0.864	25.474	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-1.101	-1.141	22.942	-0.154	-0.154	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.029	0.010	24.473	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.031	-0.040	21.966	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.046	-0.019	19.233	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.014	-0.008	20.549	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.052	0.041	21.999	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.046	0.017	16.541	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.880	-0.945	17.921	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.041	0.014	19.480	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.002	-0.022	14.232	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.908	-0.943	13.756	-0.344	-0.344	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.863	0.930	14.706	0.098	0.098	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.023	-0.005	13.984	0.032	0.032	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.015	-0.034	10.059	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.083	0.064	11.775	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.115	-0.056	14.078	0.058	0.058	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.864	0.913	14.833	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.004	0.030	18.146	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	-0.015	19.503	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.002	0.023	22.431	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.006	-0.002	21.218	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.012	0.016	25.742	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	MET	0	0.019	0.005	23.999	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.045	0.016	29.626	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.017	0.011	29.783	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.013	-0.031	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.051	0.001	26.738	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.054	0.041	23.305	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.881	0.947	22.565	0.073	0.073	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.034	0.023	23.043	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.066	0.045	18.684	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.011	-0.023	18.408	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.017	-0.005	18.033	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.816	-0.909	18.368	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.016	0.009	13.709	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.016	0.019	13.789	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.048	0.014	15.278	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.050	0.039	11.711	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.823	0.945	10.174	0.245	0.245	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.952	-1.005	11.131	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.039	0.024	13.759	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.019	-0.001	7.320	0.038	0.038	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.820	0.919	9.438	0.095	0.095	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.030	0.002	10.411	0.058	0.058	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.057	-0.018	13.500	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.884	0.958	16.207	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.010	-0.030	18.883	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.002	0.001	20.736	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.040	0.006	23.190	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.006	0.004	25.334	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.039	0.022	29.009	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.023	0.023	31.416	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.047	-0.026	34.576	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.889	0.914	34.610	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.017	0.008	34.601	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.043	0.027	31.798	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.033	0.017	30.506	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.015	0.013	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.886	-0.949	30.004	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.911	0.935	26.591	0.078	0.078	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.008	0.007	25.783	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.952	-0.994	26.116	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.032	-0.003	24.819	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.030	-0.007	21.804	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.928	0.989	21.560	0.047	0.047	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.829	0.940	19.571	0.177	0.177	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.098	-0.076	13.422	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.789	-0.915	17.093	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.907	0.977	17.049	0.166	0.166	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.060	-0.029	11.328	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.050	-0.022	13.828	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.052	-0.010	14.685	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.897	0.935	17.505	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.014	0.005	20.144	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.052	0.015	23.098	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.058	-0.040	26.424	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.016	-0.004	29.544	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.008	0.001	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.039	-0.029	35.461	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.971	-0.987	38.283	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.021	-0.003	33.153	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.906	-0.958	33.112	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.010	-0.001	29.689	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.931	0.953	31.742	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.983	-0.978	27.544	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.719	-0.839	24.687	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.031	-0.008	27.651	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.006	-0.003	27.303	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.072	-0.050	25.781	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.913	-0.971	22.983	0.043	0.043	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.089	-0.034	22.021	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.830	-0.927	17.366	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.002	0.001	18.033	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.038	-0.007	21.536	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.008	0.015	25.262	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.005	-0.022	27.420	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.001	0.006	30.899	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.081	0.023	33.304	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.784	-0.885	34.270	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.867	0.977	34.202	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.034	0.008	31.209	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.742	-0.874	32.955	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.008	-0.002	35.479	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.036	-0.024	31.687	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.005	0.012	31.725	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.858	0.931	34.384	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.190	-0.093	37.401	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.877	0.936	35.078	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.027	0.031	31.425	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.019	-0.014	29.984	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.099	0.040	25.921	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	0.010	26.018	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.928	0.953	27.032	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.019	-0.003	22.304	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.042	-0.005	21.609	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.016	-0.013	17.444	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.021	0.015	18.312	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.030	0.011	20.363	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.015	0.005	21.480	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.009	-0.009	24.257	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.849	-0.947	27.728	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.979	-1.010	28.755	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.059	0.042	29.887	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.058	0.029	32.110	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.098	-0.048	35.116	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.001	0.002	33.994	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.818	-0.904	37.344	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.087	-0.024	40.299	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.861	-0.948	42.248	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.880	0.948	43.860	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.799	0.845	38.138	0.027	0.027	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.041	0.040	38.931	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.077	0.026	38.397	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.025	0.009	36.590	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.013	0.025	32.819	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.749	-0.861	33.936	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.003	0.007	35.075	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.048	-0.015	30.854	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.028	-0.002	29.376	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.022	0.003	30.624	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.851	0.939	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.034	-0.019	26.969	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.862	0.919	26.175	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.867	0.957	28.431	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.090	-0.017	28.639	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.033	0.023	21.513	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	LYS	1	1.017	1.010	23.089	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.080	-0.048	19.892	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.068	-0.020	20.310	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.815	0.920	15.087	0.117	0.117	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.007	-0.020	20.849	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.012	-0.013	18.688	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.022	0.022	23.282	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.028	-0.015	23.686	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.018	-0.014	27.328	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.070	-0.015	30.432	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.052	0.029	33.175	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.019	-0.019	34.648	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.012	0.024	36.141	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.005	-0.002	36.638	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.047	0.031	31.632	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.047	0.000	30.627	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.832	-0.912	31.654	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.043	-0.005	30.449	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.010	-0.022	27.859	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.946	-0.972	28.276	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.125	-0.074	30.020	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.039	-0.029	26.891	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.890	-0.921	25.961	0.023	0.023	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.068	-0.047	23.526	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.827	-0.882	21.112	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.025	-0.011	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.061	-0.061	23.409	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.013	0.012	25.555	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.024	0.026	27.907	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.836	-0.945	29.760	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.041	-0.034	26.140	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.916	0.950	30.404	0.075	0.075	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.021	0.000	28.497	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.019	0.030	30.720	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.006	0.016	34.448	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.026	-0.013	36.822	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.007	0.017	39.711	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.763	-0.875	42.455	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.033	-0.006	45.456	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.035	-0.024	49.171	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.040	-0.009	52.386	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.034	-0.027	55.103	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.928	-0.969	58.475	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.030	-0.015	60.452	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.010	-0.010	57.959	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.006	0.019	50.818	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.883	-0.947	52.808	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.013	-0.016	47.319	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	-0.017	46.984	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.897	-0.936	43.330	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.033	0.013	43.315	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.023	-0.014	44.201	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.013	47.479	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.016	0.025	48.922	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.022	-0.029	51.129	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.023	-0.005	52.866	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.902	0.928	51.893	0.041	0.041	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.873	0.945	57.183	0.028	0.028	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.031	0.023	55.083	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.926	0.966	58.485	0.028	0.028	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.064	0.011	52.397	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.919	-0.983	54.967	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.865	-0.939	56.208	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.013	-0.006	51.150	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.028	0.001	50.602	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.802	-0.927	50.892	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.805	-0.868	50.926	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	238	CYS	0	0.030	0.021	45.820	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.076	-0.031	47.238	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.017	0.001	48.778	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.916	-0.931	45.658	-0.057	-0.057	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.051	-0.035	42.934	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.043	-0.022	42.720	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.006	0.020	42.401	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.025	-0.019	44.003	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.052	0.031	41.239	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.016	45.563	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.027	0.016	42.295	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.831	-0.915	48.370	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.010	-0.005	50.580	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.010	-0.005	52.810	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.892	0.895	51.232	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.991	1.007	54.359	0.019	0.019	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.032	-0.017	56.201	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.039	0.001	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.796	-0.897	53.572	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.896	0.955	55.728	0.023	0.023	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.017	-0.048	53.671	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.033	0.032	52.833	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.089	0.033	54.386	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.883	0.986	57.707	0.025	0.025	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.030	0.002	52.312	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.008	-0.037	54.939	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.057	-0.021	55.927	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.035	-0.013	54.336	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.003	-0.035	51.522	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.065	0.005	53.880	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.782	0.933	56.271	0.032	0.032	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.086	-0.040	51.699	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.031	-0.024	48.943	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.872	-0.931	52.304	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.069	-0.039	48.599	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.842	-0.937	51.046	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.062	-0.045	50.121	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.045	-0.052	45.422	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.906	-0.951	49.267	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	LYS	1	1.010	1.005	50.009	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.023	-0.020	46.943	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.019	0.000	48.225	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.012	-0.016	50.594	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-1.002	-0.983	47.958	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.957	-0.975	47.602	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	283	ASN	0	0.015	0.007	51.583	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.894	-0.941	54.520	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.017	-0.015	57.439	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.965	-0.999	58.741	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.042	0.005	52.666	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.092	0.033	54.379	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.973	1.021	55.371	0.018	0.018	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.872	0.951	57.235	0.022	0.022	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.018	-0.010	49.811	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.048	0.029	53.280	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.894	-0.971	54.337	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	294	CYS	0	-0.076	-0.019	53.294	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.038	0.022	49.139	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.880	0.996	51.289	0.026	0.026	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.888	0.958	53.838	0.027	0.027	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.106	0.084	50.569	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.052	-0.015	50.062	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.064	0.002	48.355	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.022	0.011	49.479	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.029	0.003	42.861	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.050	-0.047	47.890	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.004	-0.017	47.537	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.017	0.013	48.477	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.009	-0.003	47.415	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.024	0.025	48.416	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.028	-0.024	42.372	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.033	0.030	43.417	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	GLN	0	0.021	-0.036	44.706	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.846	0.950	43.188	0.031	0.031	0.000	0.000	0.000	0.000
312	A	312	ARG	1	1.058	1.024	38.800	0.037	0.037	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.006	0.020	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.003	-0.012	43.421	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.894	-0.956	39.059	-0.050	-0.050	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.891	-0.949	38.333	-0.056	-0.056	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.027	-0.030	39.848	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.043	-0.016	41.035	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.963	0.989	33.765	0.067	0.067	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.862	0.945	39.097	0.049	0.049	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.015	0.022	40.623	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.047	-0.033	43.235	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.034	0.007	45.069	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.923	0.966	45.393	0.047	0.047	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.025	-0.023	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.041	0.032	44.371	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.062	-0.019	47.285	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.039	0.012	46.001	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.040	-0.002	47.667	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.020	-0.021	45.646	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.032	-0.006	43.831	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.003	0.015	40.768	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.034	-0.012	40.449	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.044	0.009	37.701	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.044	-0.001	37.161	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.052	0.023	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.042	-0.026	32.438	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.049	-0.020	34.557	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	PRO	0	0.010	0.016	35.004	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.023	0.000	37.254	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.884	0.963	40.296	0.065	0.065	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.785	0.879	41.624	0.049	0.049	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.016	0.015	41.838	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.065	-0.038	45.081	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.039	0.032	46.940	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.851	0.913	49.391	0.031	0.031	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.024	-0.021	52.069	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.065	0.042	50.212	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.157	-0.087	52.035	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.903	0.917	47.024	0.027	0.027	0.000	0.000	0.000	0.000
351	A	351	PHE	0	-0.053	-0.012	53.933	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.877	-0.928	51.773	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.029	0.031	54.934	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.005	-0.024	57.353	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.058	-0.023	57.309	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.966	0.980	52.122	0.019	0.019	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.853	0.898	52.299	0.022	0.022	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.020	0.008	47.397	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.934	0.985	44.642	0.025	0.025	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.054	0.021	43.694	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.009	-0.024	40.816	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.865	-0.924	41.358	-0.033	-0.033	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.058	-0.055	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.875	0.940	39.932	0.046	0.046	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.021	-0.014	37.552	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.069	-0.022	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.036	-0.006	41.108	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	GLY	0	-0.004	0.000	37.416	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.856	0.945	36.393	0.054	0.054	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.043	-0.015	37.989	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.035	-0.009	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.781	0.937	35.667	0.068	0.068	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.009	-0.007	30.386	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.141	0.081	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.131	-0.064	32.636	0.006	0.006	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.806	-0.913	36.410	-0.069	-0.069	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.893	-0.932	36.695	-0.098	-0.098	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.860	0.905	38.414	0.062	0.062	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.022	0.029	39.495	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.876	-0.936	40.440	-0.051	-0.051	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.037	0.013	43.080	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.032	-0.004	45.023	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.030	0.016	47.971	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.058	-0.021	50.697	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.011	-0.005	53.873	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.008	0.001	56.459	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	LYS	1	1.017	0.984	59.731	0.020	0.020	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.859	0.922	61.060	0.020	0.020	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.714	-0.818	56.149	-0.023	-0.023	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.947	1.006	55.653	0.030	0.030	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.831	-0.945	54.934	-0.027	-0.027	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.026	0.027	52.927	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.032	-0.028	51.549	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.057	0.034	50.115	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.978	0.993	49.668	0.025	0.025	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.915	0.957	49.338	0.026	0.026	0.000	0.000	0.000	0.000
397	A	397	TYR	0	-0.081	-0.060	47.084	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.058	-0.039	45.745	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.029	-0.011	45.075	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.028	0.011	45.497	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.933	-0.966	40.582	-0.046	-0.046	0.000	0.000	0.000	0.000
402	A	402	PRO	0	-0.082	-0.033	38.881	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.754	-0.889	42.051	-0.031	-0.031	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.984	0.989	40.584	0.015	0.015	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.027	-0.001	35.782	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.094	-0.044	39.843	0.002	0.002	0.000	0.000	0.000	0.000
407	A	407	SER	0	-0.011	-0.050	40.190	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.876	0.907	41.548	0.019	0.019	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.013	0.009	40.633	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLY	0	0.021	0.038	43.505	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.038	-0.026	46.714	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.850	-0.939	48.490	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.014	-0.005	49.396	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	HIS	0	0.035	0.008	44.580	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.059	0.046	45.008	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.942	1.004	46.248	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	PHE	0	-0.052	-0.033	41.985	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	HIS	0	0.011	0.004	40.015	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	SER	0	0.022	-0.031	42.774	0.002	0.002	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.018	0.015	44.450	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	SER	0	-0.014	-0.004	40.299	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	ILE	0	0.007	0.012	39.557	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	ILE	0	-0.015	-0.006	41.048	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	CYS	0	-0.107	-0.053	42.704	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.908	-0.993	37.429	0.015	0.015	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.055	-0.022	37.958	0.002	0.002	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.044	-0.014	32.768	0.001	0.001	0.000	0.000	0.000	0.000
428	A	428	ALA	0	0.061	0.040	38.679	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	LYS	1	0.902	0.958	42.232	-0.030	-0.030	0.000	0.000	0.000	0.000
430	A	430	THR	0	0.034	0.004	45.049	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.019	0.002	46.087	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.892	-0.945	45.313	0.025	0.025	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.817	-0.912	41.475	0.030	0.030	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.079	-0.046	41.616	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.856	-0.924	42.925	0.012	0.012	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.856	-0.921	39.185	0.025	0.025	0.000	0.000	0.000	0.000
437	A	437	PHE	0	-0.083	-0.057	36.177	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	PHE	0	-0.020	-0.034	38.208	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	ALA	0	0.031	0.058	38.737	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	440	ASP	-1	-0.861	-0.930	33.915	0.023	0.023	0.000	0.000	0.000	0.000
441	A	441	THR	0	-0.078	-0.031	34.831	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	442	PHE	0	-0.037	-0.021	35.069	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.056	0.007	37.057	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	444	PHE	0	0.056	0.052	38.877	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.935	0.992	32.182	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.024	0.006	38.072	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	447	ASN	0	-0.156	-0.095	40.543	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.931	-0.961	40.255	0.007	0.007	0.000	0.000	0.000	0.000
449	A	449	ILE	0	-0.065	-0.014	43.424	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	SER	0	-0.002	0.000	45.189	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	LEU	0	0.022	-0.008	44.639	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	452	SER	0	0.035	-0.006	48.245	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	453	TYR	0	-0.073	-0.024	50.274	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	GLU	-1	-0.831	-0.944	50.140	0.004	0.004	0.000	0.000	0.000	0.000
455	A	455	LEU	0	0.016	0.010	45.166	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.876	-0.947	49.689	0.010	0.010	0.000	0.000	0.000	0.000
457	A	457	ARG	1	0.911	0.976	52.551	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	458	VAL	0	-0.054	-0.031	48.724	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	VAL	0	0.009	-0.010	49.096	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	ARG	1	0.944	0.979	51.743	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	461	GLN	0	-0.087	-0.030	53.964	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	LEU	0	-0.034	-0.042	48.806	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.883	-0.923	53.393	0.013	0.013	0.000	0.000	0.000	0.000
464	A	464	ASN	0	-0.017	0.006	55.528	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	TRP	0	-0.094	-0.051	53.532	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.081	0.049	56.029	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	MET	0	-0.087	0.006	50.740	0.001	0.001	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.003	-0.018	49.163	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	VAL	0	-0.019	-0.008	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.854	-0.940	52.101	0.019	0.019	0.000	0.000	0.000	0.000
471	A	471	ALA	0	-0.071	-0.023	53.103	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ALA	0	-0.043	-0.028	51.761	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	HIS	0	0.013	0.015	47.912	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LEU	0	0.022	0.018	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.015	-0.016	47.408	0.002	0.002	0.000	0.000	0.000	0.000
476	A	476	PRO	0	0.006	0.024	45.422	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	THR	0	-0.032	-0.049	48.647	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	LYS	1	0.954	0.951	49.809	-0.016	-0.016	0.000	0.000	0.000	0.000
479	A	479	LEU	0	0.090	0.059	49.934	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLY	0	0.075	0.038	49.463	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	SER	0	-0.034	-0.031	45.309	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.087	-0.025	45.380	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	VAL	0	0.042	0.007	47.055	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.015	-0.007	42.565	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.932	0.962	41.391	-0.013	-0.013	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.047	-0.019	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	487	TYR	0	-0.111	-0.060	39.115	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	ILE	0	0.001	0.016	43.997	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	ASP	-1	-0.868	-0.944	47.479	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	490	PRO	0	0.034	-0.004	48.190	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LEU	0	-0.009	-0.006	50.989	0.001	0.001	0.000	0.000	0.000	0.000
492	A	492	THR	0	-0.030	-0.043	51.427	0.000	0.000	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.010	-0.003	52.440	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	PHE	0	0.014	0.014	53.491	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.000	0.007	56.402	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.009	-0.015	53.298	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	HIS	0	0.055	0.016	56.316	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	ASP	-1	-0.961	-0.969	58.192	0.004	0.004	0.000	0.000	0.000	0.000
499	A	499	VAL	0	-0.001	-0.022	61.399	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.001	-0.011	58.332	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	SER	0	-0.015	0.020	61.568	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	ARG	1	0.872	0.938	63.373	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	503	MET	0	-0.061	-0.003	65.889	0.000	0.000	0.000	0.000	0.000	0.000
504	A	504	GLU	-1	-0.919	-0.948	65.507	0.002	0.002	0.000	0.000	0.000	0.000
505	A	505	LEU	0	-0.101	-0.043	62.756	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	SER	0	0.028	-0.005	65.648	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	ASP	-1	-0.776	-0.886	63.805	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	508	ILE	0	0.006	-0.015	63.282	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	GLY	0	0.068	0.056	64.142	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.064	0.020	60.752	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	LEU	0	-0.030	-0.010	58.911	0.000	0.000	0.000	0.000	0.000	0.000
512	A	512	HIS	0	-0.018	-0.033	59.798	0.000	0.000	0.000	0.000	0.000	0.000
513	A	513	LEU	0	-0.016	0.000	59.341	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	ILE	0	-0.006	-0.013	54.923	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	CYS	0	-0.094	-0.044	56.596	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	ARG	1	0.906	0.968	58.564	0.002	0.002	0.000	0.000	0.000	0.000
517	A	517	THR	0	-0.012	0.011	53.540	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	PRO	0	-0.005	-0.001	52.498	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ASP	-1	-0.753	-0.868	48.746	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	520	MET	0	-0.084	0.000	50.711	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.842	-0.908	51.114	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	522	ARG	1	0.869	0.922	53.633	0.009	0.009	0.000	0.000	0.000	0.000
523	A	523	LEU	0	-0.011	-0.014	57.200	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	THR	0	-0.019	-0.006	59.183	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	VAL	0	0.076	0.063	61.286	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ARG	1	0.849	0.926	60.260	0.014	0.014	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.950	0.950	66.870	0.013	0.013	0.000	0.000	0.000	0.000
528	A	528	THR	0	0.035	0.002	68.805	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	ASP	-1	-0.832	-0.863	66.015	-0.011	-0.011	0.000	0.000	0.000	0.000
530	A	530	SER	0	0.066	0.007	69.622	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	TRP	0	0.042	0.029	66.435	0.000	0.000	0.000	0.000	0.000	0.000
532	A	532	VAL	0	-0.039	-0.020	67.211	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	GLU	-1	-0.846	-0.909	70.117	-0.006	-0.006	0.000	0.000	0.000	0.000
534	A	534	GLU	-1	-0.928	-0.968	72.635	-0.006	-0.006	0.000	0.000	0.000	0.000
535	A	535	GLU	-1	-0.865	-0.924	70.050	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	536	ALA	0	0.022	0.003	70.164	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	PHE	0	0.014	0.009	71.421	0.001	0.001	0.000	0.000	0.000	0.000
538	A	538	ARG	1	0.809	0.877	71.995	0.005	0.005	0.000	0.000	0.000	0.000
539	A	539	LEU	0	-0.006	-0.011	68.993	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	ARG	1	0.942	1.008	71.894	0.003	0.003	0.000	0.000	0.000	0.000
541	A	541	LYS	1	0.880	0.932	72.670	0.002	0.002	0.000	0.000	0.000	0.000
542	A	542	GLU	-1	-0.895	-0.932	69.692	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	543	LEU	0	-0.045	-0.001	66.896	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	SER	0	0.017	0.007	64.877	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	TYR	0	-0.077	-0.088	64.549	0.001	0.001	0.000	0.000	0.000	0.000
546	A	546	TYR	0	0.023	0.000	69.160	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	PRO	0	-0.003	0.013	69.193	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	SER	0	-0.022	-0.001	71.932	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.815	-0.911	73.773	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	550	PHE	0	-0.059	-0.059	74.759	0.000	0.000	0.000	0.000	0.000	0.000
551	A	551	SER	0	-0.030	0.012	70.611	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.005	0.002	68.385	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	GLU	-1	-0.919	-0.987	66.552	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	554	TYR	0	-0.014	-0.012	67.445	0.000	0.000	0.000	0.000	0.000	0.000
555	A	555	ASP	-1	-0.882	-0.957	67.083	-0.007	-0.007	0.000	0.000	0.000	0.000
556	A	556	TRP	0	-0.090	-0.037	58.220	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	557	PHE	0	0.024	0.014	63.602	0.000	0.000	0.000	0.000	0.000	0.000
558	A	558	LEU	0	0.021	0.010	65.710	0.000	0.000	0.000	0.000	0.000	0.000
559	A	559	SER	0	-0.066	-0.022	61.351	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	GLU	-1	-0.758	-0.853	60.962	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	561	VAL	0	0.038	0.012	62.269	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	LYS	1	0.767	0.867	62.366	0.011	0.011	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.036	-0.027	57.591	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	564	ALA	0	0.087	0.035	60.258	0.000	0.000	0.000	0.000	0.000	0.000
565	A	565	LEU	0	-0.037	-0.018	61.789	0.000	0.000	0.000	0.000	0.000	0.000
566	A	566	CYS	0	-0.058	-0.032	58.975	0.000	0.000	0.000	0.000	0.000	0.000
567	A	567	LEU	0	0.037	0.009	55.748	0.000	0.000	0.000	0.000	0.000	0.000
568	A	568	LYS	1	0.841	0.920	59.674	0.005	0.005	0.000	0.000	0.000	0.000
569	A	569	ASP	-1	-0.824	-0.919	62.957	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	570	TRP	0	-0.087	-0.032	54.140	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	571	ILE	0	0.015	0.012	58.210	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	GLU	-1	-0.859	-0.912	60.573	-0.005	-0.005	0.000	0.000	0.000	0.000
573	A	573	GLU	-1	-0.851	-0.937	61.488	-0.007	-0.007	0.000	0.000	0.000	0.000
574	A	574	LYS	1	0.861	0.953	62.560	0.010	0.010	0.000	0.000	0.000	0.000
575	A	575	ASP	-1	-0.806	-0.912	61.391	-0.014	-0.014	0.000	0.000	0.000	0.000
576	A	576	GLU	-1	-0.901	-0.966	54.875	-0.016	-0.016	0.000	0.000	0.000	0.000
577	A	577	ASP	-1	-0.831	-0.929	59.127	-0.018	-0.018	0.000	0.000	0.000	0.000
578	A	578	GLU	-1	-0.902	-0.925	60.641	-0.011	-0.011	0.000	0.000	0.000	0.000
579	A	579	ILE	0	-0.026	-0.010	59.517	0.000	0.000	0.000	0.000	0.000	0.000
580	A	580	CYS	0	-0.056	-0.029	57.699	0.000	0.000	0.000	0.000	0.000	0.000
581	A	581	ALA	0	-0.003	-0.008	60.264	0.000	0.000	0.000	0.000	0.000	0.000
582	A	582	LYS	1	0.812	0.927	63.491	0.009	0.009	0.000	0.000	0.000	0.000
583	A	583	TYR	0	-0.015	-0.011	61.296	0.000	0.000	0.000	0.000	0.000	0.000
584	A	584	GLY	0	-0.018	-0.003	61.788	0.000	0.000	0.000	0.000	0.000	0.000
585	A	585	ILE	0	-0.083	-0.038	56.423	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	586	ALA	0	0.027	-0.006	54.064	0.000	0.000	0.000	0.000	0.000	0.000
587	A	587	PRO	0	0.093	0.039	52.837	0.000	0.000	0.000	0.000	0.000	0.000
588	A	588	GLY	0	-0.015	-0.006	49.994	0.000	0.000	0.000	0.000	0.000	0.000
589	A	589	ASP	-1	-0.736	-0.830	50.337	-0.020	-0.020	0.000	0.000	0.000	0.000
590	A	590	LEU	0	0.034	0.025	52.677	0.001	0.001	0.000	0.000	0.000	0.000
591	A	591	ARG	1	0.951	0.975	49.340	0.020	0.020	0.000	0.000	0.000	0.000
592	A	592	ARG	1	0.795	0.889	47.665	0.020	0.020	0.000	0.000	0.000	0.000
593	A	593	ILE	0	0.003	0.002	49.550	0.001	0.001	0.000	0.000	0.000	0.000
594	A	594	VAL	0	0.009	-0.004	51.607	0.001	0.001	0.000	0.000	0.000	0.000
595	A	595	GLU	-1	-0.842	-0.900	44.315	-0.017	-0.017	0.000	0.000	0.000	0.000
596	A	596	THR	0	-0.050	-0.020	48.581	0.001	0.001	0.000	0.000	0.000	0.000
597	A	597	ALA	0	0.037	-0.003	49.578	0.001	0.001	0.000	0.000	0.000	0.000
598	A	598	GLU	-1	-0.884	-0.938	48.730	-0.007	-0.007	0.000	0.000	0.000	0.000
599	A	599	TRP	0	-0.039	-0.013	45.647	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	LEU	0	0.033	0.009	48.529	0.002	0.002	0.000	0.000	0.000	0.000
601	A	601	SER	0	0.014	0.010	51.330	0.002	0.002	0.000	0.000	0.000	0.000
602	A	602	ASN	0	-0.027	-0.027	47.493	0.002	0.002	0.000	0.000	0.000	0.000
603	A	603	ALA	0	-0.022	-0.012	49.558	0.001	0.001	0.000	0.000	0.000	0.000
604	A	604	MET	0	-0.029	-0.003	51.060	0.001	0.001	0.000	0.000	0.000	0.000
605	A	605	ASN	0	-0.006	-0.028	53.691	0.001	0.001	0.000	0.000	0.000	0.000
606	A	606	ARG	1	0.964	0.986	45.865	-0.006	-0.006	0.000	0.000	0.000	0.000
607	A	607	ILE	0	-0.041	-0.010	52.131	0.001	0.001	0.000	0.000	0.000	0.000
608	A	608	ALA	0	-0.013	-0.015	54.454	0.001	0.001	0.000	0.000	0.000	0.000
609	A	609	GLU	-1	-0.887	-0.937	54.012	0.005	0.005	0.000	0.000	0.000	0.000
610	A	610	GLU	-1	-1.009	-1.003	51.671	0.011	0.011	0.000	0.000	0.000	0.000
611	A	611	VAL	0	-0.070	-0.023	56.133	0.001	0.001	0.000	0.000	0.000	0.000
612	A	612	GLY	0	-0.033	-0.011	59.455	0.000	0.000	0.000	0.000	0.000	0.000
613	A	613	ASN	0	0.009	0.003	61.165	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	614	THR	0	0.015	-0.005	60.549	0.000	0.000	0.000	0.000	0.000	0.000
615	A	615	SER	0	-0.050	-0.032	61.966	0.000	0.000	0.000	0.000	0.000	0.000
616	A	616	VAL	0	0.013	0.009	57.864	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	617	SER	0	0.019	0.022	57.798	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	618	GLY	0	0.051	0.024	57.344	0.000	0.000	0.000	0.000	0.000	0.000
619	A	619	LEU	0	-0.018	-0.021	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	620	THR	0	0.022	0.000	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	621	GLU	-1	-0.835	-0.915	53.192	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	622	ARG	1	0.845	0.918	54.243	0.003	0.003	0.000	0.000	0.000	0.000
623	A	623	ILE	0	-0.033	-0.006	53.600	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	624	LYS	1	0.941	1.008	47.099	0.008	0.008	0.000	0.000	0.000	0.000
625	A	625	HIS	0	-0.034	-0.034	50.970	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	626	GLY	0	0.026	0.009	54.226	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	627	VAL	0	-0.078	-0.039	57.205	0.000	0.000	0.000	0.000	0.000	0.000
628	A	628	LYS	1	0.919	0.941	59.784	0.006	0.006	0.000	0.000	0.000	0.000
629	A	629	GLU	-1	-0.888	-0.961	61.187	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	630	GLU	-1	-0.812	-0.878	61.455	-0.004	-0.004	0.000	0.000	0.000	0.000
631	A	631	LEU	0	-0.057	-0.034	59.685	0.000	0.000	0.000	0.000	0.000	0.000
632	A	632	LEU	0	-0.009	0.003	56.484	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	633	GLU	-1	-0.919	-0.970	56.353	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	634	LEU	0	-0.078	-0.036	56.601	0.000	0.000	0.000	0.000	0.000	0.000
635	A	635	VAL	0	-0.008	-0.016	54.375	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	636	ARG	1	0.831	0.940	52.012	0.001	0.001	0.000	0.000	0.000	0.000
637	A	637	ILE	0	-0.081	-0.008	50.940	0.000	0.000	0.000	0.000	0.000	0.000
638	A	638	ARG	1	1.020	0.995	42.777	0.013	0.013	0.000	0.000	0.000	0.000
639	A	639	HIS	0	-0.032	-0.029	46.924	0.000	0.000	0.000	0.000	0.000	0.000
640	A	640	ILE	0	-0.016	0.016	51.090	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	641	GLY	0	0.064	0.042	53.953	0.000	0.000	0.000	0.000	0.000	0.000
642	A	642	ARG	1	0.905	0.927	54.830	0.011	0.011	0.000	0.000	0.000	0.000
643	A	643	VAL	0	0.013	0.017	57.785	0.001	0.001	0.000	0.000	0.000	0.000
644	A	644	ARG	1	0.880	0.914	52.495	0.014	0.014	0.000	0.000	0.000	0.000
645	A	645	ALA	0	0.058	0.046	58.162	0.001	0.001	0.000	0.000	0.000	0.000
646	A	646	ARG	1	0.808	0.886	59.842	0.007	0.007	0.000	0.000	0.000	0.000
647	A	647	LYS	1	0.879	0.940	62.345	0.011	0.011	0.000	0.000	0.000	0.000
648	A	648	LEU	0	-0.024	-0.017	59.180	0.000	0.000	0.000	0.000	0.000	0.000
649	A	649	TYR	0	0.127	0.060	63.346	0.000	0.000	0.000	0.000	0.000	0.000
650	A	650	ASN	0	0.013	-0.005	65.030	0.001	0.001	0.000	0.000	0.000	0.000
651	A	651	ALA	0	-0.073	-0.028	66.664	0.000	0.000	0.000	0.000	0.000	0.000
652	A	652	GLY	0	-0.034	-0.036	68.349	0.000	0.000	0.000	0.000	0.000	0.000
653	A	653	ILE	0	-0.025	-0.001	61.942	0.000	0.000	0.000	0.000	0.000	0.000
654	A	654	ARG	1	0.877	0.928	62.897	0.003	0.003	0.000	0.000	0.000	0.000
655	A	655	ASN	0	0.110	0.080	59.615	0.000	0.000	0.000	0.000	0.000	0.000
656	A	656	ALA	0	0.069	0.011	55.889	0.000	0.000	0.000	0.000	0.000	0.000
657	A	657	GLU	-1	-0.916	-0.960	57.824	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	ASP	-1	-0.842	-0.935	60.506	-0.003	-0.003	0.000	0.000	0.000	0.000
659	A	659	ILE	0	-0.063	-0.039	57.201	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	660	VAL	0	-0.011	-0.002	56.966	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	661	ARG	1	0.901	0.949	59.652	0.000	0.000	0.000	0.000	0.000	0.000
662	A	662	HIS	0	-0.007	0.006	62.726	0.000	0.000	0.000	0.000	0.000	0.000
663	A	663	ARG	1	0.935	0.986	56.943	0.008	0.008	0.000	0.000	0.000	0.000
664	A	664	GLU	-1	-0.811	-0.912	61.396	-0.009	-0.009	0.000	0.000	0.000	0.000
665	A	665	LYS	1	0.896	0.982	63.978	0.005	0.005	0.000	0.000	0.000	0.000
666	A	666	VAL	0	0.018	0.004	58.998	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	667	ALA	0	-0.006	-0.010	60.223	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	668	SER	0	-0.069	-0.014	61.172	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	669	LEU	0	-0.019	-0.006	63.422	0.000	0.000	0.000	0.000	0.000	0.000
670	A	670	ILE	0	-0.024	-0.036	57.036	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	671	GLY	0	0.022	0.024	58.475	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	672	ARG	1	0.859	0.896	58.060	0.010	0.010	0.000	0.000	0.000	0.000
673	A	673	GLY	0	0.081	0.036	54.469	0.000	0.000	0.000	0.000	0.000	0.000
674	A	674	ILE	0	0.027	0.007	53.109	0.000	0.000	0.000	0.000	0.000	0.000
675	A	675	ALA	0	0.003	0.015	53.767	0.001	0.001	0.000	0.000	0.000	0.000
676	A	676	GLU	-1	-0.897	-0.945	53.263	-0.012	-0.012	0.000	0.000	0.000	0.000
677	A	677	ARG	1	0.904	0.955	46.056	0.015	0.015	0.000	0.000	0.000	0.000
678	A	678	VAL	0	-0.031	-0.028	50.474	0.001	0.001	0.000	0.000	0.000	0.000
679	A	679	VAL	0	0.002	-0.029	52.287	0.001	0.001	0.000	0.000	0.000	0.000
680	A	680	GLU	-1	-0.863	-0.930	46.705	-0.011	-0.011	0.000	0.000	0.000	0.000
681	A	681	GLY	0	-0.034	-0.004	48.233	0.001	0.001	0.000	0.000	0.000	0.000
682	A	682	ILE	0	-0.088	-0.026	49.264	0.001	0.001	0.000	0.000	0.000	0.000
683	A	683	SER	0	-0.048	-0.049	50.494	0.001	0.001	0.000	0.000	0.000	0.000
684	A	684	VAL	0	0.005	0.022	44.630	0.001	0.001	0.000	0.000	0.000	0.000
685	A	685	LYS	1	0.915	0.957	46.454	0.005	0.005	0.000	0.000	0.000	0.000
686	A	686	SER	0	-0.008	0.024	48.250	0.001	0.001	0.000	0.000	0.000	0.000

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