FMO DATABASE

FMODB ID: YVL22

Calculation Name: 5F7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAX3

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

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	625
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15328860.717077
FMO2-HF: Nuclear repulsion	15073088.162653
FMO2-HF: Total energy	-255772.554423
FMO2-MP2: Total energy	-256515.114375

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-4.483	-1.277	9.716	-1.533	-11.383	-0.001

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.020

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	14	ASP	-1	-0.883	-0.931	2.865	3.005	2.859	0.209	1.507	-1.569	0.004
4	A	15	PHE	0	-0.029	-0.031	5.621	-0.647	-0.480	-0.001	-0.011	-0.154	0.000
5	A	16	ASP	-1	-0.868	-0.953	8.307	1.031	1.031	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.071	-0.027	11.013	0.056	0.056	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.952	-0.975	13.797	0.219	0.219	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.008	0.000	11.394	0.011	0.011	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.054	0.007	14.116	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	21	ARG	0	0.010	0.008	11.052	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.945	-0.958	15.634	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.774	-0.909	10.550	0.337	0.337	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.002	0.007	12.062	0.004	0.004	0.000	0.000	0.000	0.000
14	A	25	LEU	0	0.050	0.020	6.333	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	26	TRP	0	-0.022	-0.010	9.872	0.066	0.066	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.935	0.987	10.190	0.351	0.351	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.011	0.016	11.306	0.088	0.088	0.000	0.000	0.000	0.000
18	A	29	CYS	0	-0.092	-0.060	13.225	0.000	0.000	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.893	0.956	16.600	0.167	0.167	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.007	-0.023	19.172	0.005	0.005	0.000	0.000	0.000	0.000
21	A	32	THR	0	-0.042	-0.003	20.924	0.009	0.009	0.000	0.000	0.000	0.000
22	A	33	ALA	0	0.042	0.000	23.493	0.015	0.015	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.011	0.006	23.668	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	35	TYR	0	0.002	0.011	25.096	0.012	0.012	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.847	-0.907	26.605	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.784	0.982	28.086	0.093	0.093	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.888	-0.974	27.990	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.007	-0.025	29.614	0.005	0.005	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.833	-0.949	30.197	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.100	-0.037	23.975	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	42	CYS	0	0.002	0.005	24.367	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.011	0.001	22.523	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	44	THR	0	-0.027	-0.014	19.770	0.009	0.009	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.016	0.021	20.056	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	46	PRO	0	-0.025	0.011	16.258	0.006	0.006	0.000	0.000	0.000	0.000
36	A	47	PHE	0	0.024	-0.005	18.017	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	GLN	0	0.060	0.012	12.574	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.883	0.963	15.380	0.250	0.250	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.069	0.037	13.947	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.033	-0.034	11.540	0.013	0.013	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.079	-0.043	14.061	0.020	0.020	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.016	-0.022	13.095	0.021	0.021	0.000	0.000	0.000	0.000
43	A	54	ASN	0	-0.059	0.005	8.486	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.744	-0.869	10.212	0.187	0.187	0.000	0.000	0.000	0.000
45	A	56	MET	0	-0.010	0.006	9.948	0.009	0.009	0.000	0.000	0.000	0.000
46	A	57	VAL	0	-0.019	-0.002	13.358	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.033	-0.021	15.719	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.849	-0.946	17.121	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.043	-0.030	18.858	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.022	0.008	22.020	0.004	0.004	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.030	0.003	18.321	0.006	0.006	0.000	0.000	0.000	0.000
52	A	63	PRO	0	0.005	0.002	21.123	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.895	0.923	18.911	0.173	0.173	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.773	-0.857	17.234	-0.161	-0.161	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.929	-0.956	17.856	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	67	TYR	0	-0.017	-0.013	15.743	0.007	0.007	0.000	0.000	0.000	0.000
57	A	68	THR	0	0.061	0.013	18.607	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.059	-0.022	14.975	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	70	ILE	0	0.010	0.016	18.157	0.012	0.012	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.011	-0.012	18.614	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.930	0.960	21.145	0.121	0.121	0.000	0.000	0.000	0.000
62	A	73	GLN	0	0.032	0.035	22.595	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	74	TYR	0	0.001	-0.011	22.877	0.004	0.004	0.000	0.000	0.000	0.000
64	A	75	ASN	0	0.000	-0.017	26.756	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.026	-0.002	26.647	0.002	0.002	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.051	0.036	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.028	-0.011	20.915	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.002	-0.019	19.085	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.795	0.879	18.564	0.118	0.118	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.017	0.003	14.818	0.003	0.003	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.000	0.003	16.107	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.026	-0.003	13.108	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.032	0.027	14.754	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	85	PHE	0	-0.022	-0.031	10.897	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	86	GLY	0	-0.024	0.000	16.491	0.015	0.015	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.934	-0.986	17.368	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	88	TYR	0	-0.092	-0.023	16.230	0.019	0.019	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.920	-0.953	20.464	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	118	ILE	0	-0.037	-0.026	25.912	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	119	LEU	0	0.004	0.008	22.536	0.003	0.003	0.000	0.000	0.000	0.000
81	A	120	PHE	0	0.034	0.002	26.710	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	121	THR	0	-0.001	-0.004	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	122	GLN	0	-0.043	-0.025	30.544	0.006	0.006	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.851	-0.935	33.534	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	124	GLY	0	-0.058	-0.029	31.458	0.001	0.001	0.000	0.000	0.000	0.000
86	A	125	THR	0	-0.023	-0.001	30.148	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.917	0.997	25.552	0.113	0.113	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.874	0.907	24.185	0.096	0.096	0.000	0.000	0.000	0.000
89	A	128	ALA	0	0.016	0.001	20.669	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.021	-0.003	21.218	0.015	0.015	0.000	0.000	0.000	0.000
91	A	130	ILE	0	0.027	0.013	19.732	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	131	ASN	0	-0.031	-0.021	20.376	0.029	0.029	0.000	0.000	0.000	0.000
93	A	132	VAL	0	0.007	0.018	22.021	0.000	0.000	0.000	0.000	0.000	0.000
94	A	133	GLU	-1	-0.882	-0.961	21.816	-0.173	-0.173	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.935	-0.944	24.478	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	135	PRO	0	-0.013	-0.005	22.715	0.003	0.003	0.000	0.000	0.000	0.000
97	A	136	ALA	0	-0.001	-0.018	24.980	0.000	0.000	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.032	-0.026	26.619	0.000	0.000	0.000	0.000	0.000	0.000
99	A	138	ASP	-1	-0.941	-0.970	28.887	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.785	0.882	27.388	0.103	0.103	0.000	0.000	0.000	0.000
101	A	140	TRP	0	0.015	0.007	29.131	0.008	0.008	0.000	0.000	0.000	0.000
102	A	141	SER	0	-0.028	0.007	28.768	0.003	0.003	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.940	-0.976	28.109	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	143	LEU	0	-0.008	-0.021	25.642	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.036	-0.020	20.824	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	145	PRO	0	-0.010	0.010	21.210	0.001	0.001	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.769	-0.873	21.930	-0.129	-0.129	0.000	0.000	0.000	0.000
108	A	147	PRO	0	-0.027	-0.007	17.765	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.024	-0.022	14.752	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.914	-0.961	17.796	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	150	THR	0	-0.059	-0.040	13.910	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	151	LEU	0	0.012	0.012	13.552	0.038	0.038	0.000	0.000	0.000	0.000
113	A	152	ASP	-1	-0.850	-0.916	14.392	-0.290	-0.290	0.000	0.000	0.000	0.000
114	A	153	ILE	0	0.083	0.021	15.792	0.030	0.030	0.000	0.000	0.000	0.000
115	A	154	THR	0	-0.020	-0.001	16.089	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	155	LEU	0	0.006	0.001	15.798	0.013	0.013	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.055	-0.038	19.267	0.002	0.002	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.078	0.048	20.064	0.011	0.011	0.000	0.000	0.000	0.000
119	A	158	ASP	-1	-0.743	-0.915	22.886	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	159	GLY	0	-0.049	-0.016	25.133	0.005	0.005	0.000	0.000	0.000	0.000
121	A	160	LYS	1	0.877	0.945	25.103	0.099	0.099	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.807	0.924	20.467	0.093	0.093	0.000	0.000	0.000	0.000
123	A	162	GLU	-1	-0.905	-0.979	20.026	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	163	ILE	0	-0.024	0.012	13.621	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	164	ARG	1	0.830	0.899	14.987	0.279	0.279	0.000	0.000	0.000	0.000
126	A	165	LEU	0	0.006	-0.005	11.567	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	166	ALA	0	0.017	0.016	8.324	0.037	0.037	0.000	0.000	0.000	0.000
128	A	167	ALA	0	-0.054	-0.043	9.952	-0.100	-0.100	0.000	0.000	0.000	0.000
129	A	168	TYR	0	0.005	-0.001	12.596	0.025	0.025	0.000	0.000	0.000	0.000
130	A	169	ASP	-1	-0.817	-0.887	8.797	-0.667	-0.667	0.000	0.000	0.000	0.000
131	A	170	HIS	0	-0.020	-0.024	10.033	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	171	PHE	0	-0.037	-0.003	12.444	0.052	0.052	0.000	0.000	0.000	0.000
133	A	172	SER	0	0.035	0.012	15.141	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	173	PRO	0	0.019	-0.012	15.364	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.038	-0.018	14.847	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.902	0.938	9.999	0.085	0.085	0.000	0.000	0.000	0.000
137	A	176	TYR	0	-0.019	-0.012	8.857	0.025	0.025	0.000	0.000	0.000	0.000
138	A	177	ASP	-1	-0.889	-0.926	6.590	-0.639	-0.639	0.000	0.000	0.000	0.000
139	A	178	GLY	0	0.063	0.022	5.236	-0.367	-0.367	0.000	0.000	0.000	0.000
140	A	179	LEU	0	-0.028	-0.021	5.442	0.328	0.328	0.000	0.000	0.000	0.000
141	A	180	PRO	0	-0.024	0.031	6.452	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	181	ILE	0	0.066	-0.001	8.562	0.011	0.011	0.000	0.000	0.000	0.000
143	A	182	ALA	0	-0.010	-0.003	6.893	0.033	0.033	0.000	0.000	0.000	0.000
144	A	183	PHE	0	-0.033	0.004	7.269	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	184	CYS	0	-0.009	0.004	6.626	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	185	LYS	1	0.798	0.886	9.512	0.196	0.196	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.872	0.914	10.918	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	187	THR	0	0.030	-0.001	14.226	0.006	0.006	0.000	0.000	0.000	0.000
149	A	188	GLY	0	-0.054	-0.011	17.105	0.000	0.000	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.925	0.969	15.235	0.053	0.053	0.000	0.000	0.000	0.000
151	A	190	LYS	1	0.912	0.960	13.194	0.189	0.189	0.000	0.000	0.000	0.000
152	A	191	GLU	-1	-0.842	-0.966	10.426	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	192	ARG	1	0.882	0.947	5.640	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	193	ALA	0	0.005	0.016	6.717	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	194	THR	0	-0.058	-0.042	3.013	-1.494	-0.501	0.169	-0.377	-0.784	-0.003
156	A	195	LEU	0	-0.024	0.003	5.257	0.125	0.158	-0.001	-0.002	-0.030	0.000
157	A	196	SER	0	-0.022	-0.016	4.930	-0.171	-0.099	-0.001	0.000	-0.070	0.000
158	A	197	PHE	0	-0.028	-0.025	6.840	0.066	0.066	0.000	0.000	0.000	0.000
159	A	198	GLU	-1	-0.800	-0.878	9.136	-0.359	-0.359	0.000	0.000	0.000	0.000
160	A	199	SER	0	-0.032	-0.006	11.341	0.019	0.019	0.000	0.000	0.000	0.000
161	A	200	ARG	1	0.861	0.915	13.067	0.210	0.210	0.000	0.000	0.000	0.000
162	A	201	PRO	0	-0.009	-0.030	15.182	0.001	0.001	0.000	0.000	0.000	0.000
163	A	202	ASP	-1	-0.939	-0.958	16.640	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.761	-0.829	14.484	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	204	CYS	0	-0.033	-0.010	15.743	0.009	0.009	0.000	0.000	0.000	0.000
166	A	205	PHE	0	-0.024	-0.022	11.582	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	206	ALA	0	0.013	-0.005	15.249	0.015	0.015	0.000	0.000	0.000	0.000
168	A	207	GLY	0	0.020	0.020	15.513	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	208	THR	0	-0.053	-0.043	11.791	0.036	0.036	0.000	0.000	0.000	0.000
170	A	209	GLY	0	0.005	-0.010	14.489	0.018	0.018	0.000	0.000	0.000	0.000
171	A	210	GLU	-1	-0.785	-0.902	17.703	0.055	0.055	0.000	0.000	0.000	0.000
172	A	211	ARG	1	0.843	0.911	13.130	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	212	PHE	0	0.029	0.017	17.670	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	213	PHE	0	-0.077	-0.060	16.015	0.020	0.020	0.000	0.000	0.000	0.000
175	A	214	LYS	1	0.949	0.957	18.872	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	215	MET	0	-0.010	0.001	18.489	0.003	0.003	0.000	0.000	0.000	0.000
177	A	216	ASP	-1	-0.799	-0.893	16.136	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	217	LEU	0	-0.102	-0.041	13.086	0.020	0.020	0.000	0.000	0.000	0.000
179	A	218	SER	0	0.063	-0.003	12.033	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	219	GLY	0	0.046	0.052	10.335	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	220	GLN	0	-0.075	-0.036	10.028	0.041	0.041	0.000	0.000	0.000	0.000
182	A	221	THR	0	0.065	0.059	3.876	-0.294	-0.078	0.001	-0.032	-0.185	0.000
183	A	222	LEU	0	-0.077	-0.022	6.858	0.061	0.061	0.000	0.000	0.000	0.000
184	A	223	PHE	0	0.041	0.013	7.060	0.097	0.097	0.000	0.000	0.000	0.000
185	A	224	LEU	0	-0.021	0.003	8.612	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	225	LYS	1	0.856	0.926	10.768	-0.187	-0.187	0.000	0.000	0.000	0.000
187	A	226	ASN	0	-0.014	0.000	13.061	0.024	0.024	0.000	0.000	0.000	0.000
188	A	227	GLN	0	-0.045	-0.039	14.475	0.021	0.021	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.858	-0.929	18.292	0.086	0.086	0.000	0.000	0.000	0.000
190	A	229	GLY	0	0.038	0.007	20.206	0.014	0.014	0.000	0.000	0.000	0.000
191	A	230	GLN	0	-0.070	-0.031	21.280	0.020	0.020	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.049	0.029	24.131	0.004	0.004	0.000	0.000	0.000	0.000
193	A	232	VAL	0	-0.022	-0.007	22.953	0.005	0.005	0.000	0.000	0.000	0.000
194	A	233	ASN	0	-0.046	-0.054	22.369	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	234	ASN	0	-0.001	0.002	18.194	0.025	0.025	0.000	0.000	0.000	0.000
196	A	235	ARG	1	0.994	0.987	10.141	-0.342	-0.342	0.000	0.000	0.000	0.000
197	A	236	ARG	1	0.873	0.979	14.925	-0.162	-0.162	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.012	-0.006	15.476	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	238	TYR	0	0.041	0.037	17.468	0.005	0.005	0.000	0.000	0.000	0.000
200	A	239	LYS	1	0.797	0.899	19.266	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	240	ASN	0	-0.009	-0.001	13.378	0.016	0.016	0.000	0.000	0.000	0.000
202	A	241	ILE	0	0.046	0.015	14.751	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	242	PRO	0	-0.024	0.011	11.943	0.010	0.010	0.000	0.000	0.000	0.000
204	A	243	PHE	0	-0.043	-0.040	12.907	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	244	TYR	0	0.018	0.022	10.320	0.018	0.018	0.000	0.000	0.000	0.000
206	A	245	LEU	0	-0.010	-0.007	14.193	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	246	SER	0	-0.007	-0.058	15.480	0.004	0.004	0.000	0.000	0.000	0.000
208	A	247	SER	0	0.068	0.049	17.019	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	ARG	1	0.818	0.916	15.105	0.177	0.177	0.000	0.000	0.000	0.000
210	A	249	MET	0	-0.006	-0.002	19.932	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	250	TYR	0	-0.040	-0.032	13.559	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.037	0.003	16.891	0.008	0.008	0.000	0.000	0.000	0.000
213	A	252	THR	0	-0.056	-0.028	11.989	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	253	PHE	0	0.003	0.015	14.075	0.016	0.016	0.000	0.000	0.000	0.000
215	A	254	TYR	0	0.031	0.010	9.055	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	HIS	0	-0.021	-0.004	13.115	0.039	0.039	0.000	0.000	0.000	0.000
217	A	256	THR	0	0.019	0.007	11.261	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	257	CYS	0	-0.040	-0.037	14.580	0.019	0.019	0.000	0.000	0.000	0.000
219	A	258	ALA	0	-0.028	0.004	11.771	0.021	0.021	0.000	0.000	0.000	0.000
220	A	259	HIS	0	0.012	0.008	10.592	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	260	SER	0	0.027	0.002	7.536	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	261	LYS	1	0.813	0.920	2.485	-2.467	-1.071	1.079	-0.673	-1.801	0.001
223	A	262	LEU	0	-0.009	-0.008	4.586	-0.386	-0.254	-0.001	-0.014	-0.117	0.000
224	A	263	SER	0	-0.037	-0.043	3.106	-0.585	-0.112	0.073	-0.135	-0.411	0.000
225	A	264	LEU	0	0.003	-0.001	4.967	-0.214	-0.181	-0.001	-0.004	-0.028	0.000
226	A	265	ALA	0	0.065	0.028	7.391	0.026	0.026	0.000	0.000	0.000	0.000
227	A	266	GLY	0	-0.081	-0.024	6.704	0.034	0.034	0.000	0.000	0.000	0.000
228	A	267	HIS	0	-0.085	-0.047	3.933	-0.882	-0.413	0.001	-0.072	-0.398	0.000
229	A	268	SER	0	0.033	0.030	5.465	0.166	0.166	0.000	0.000	0.000	0.000
230	A	269	THR	0	-0.004	-0.008	7.357	0.079	0.079	0.000	0.000	0.000	0.000
231	A	270	ARG	1	0.832	0.911	9.584	0.475	0.475	0.000	0.000	0.000	0.000
232	A	271	SER	0	0.027	0.010	6.101	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	272	VAL	0	-0.026	0.023	6.910	0.044	0.044	0.000	0.000	0.000	0.000
234	A	273	GLN	0	-0.017	-0.021	2.101	0.756	-0.674	5.332	-1.066	-2.836	-0.004
235	A	274	PHE	0	0.006	-0.007	3.913	0.003	0.398	0.009	-0.084	-0.320	0.000
236	A	275	LEU	0	0.020	0.015	2.069	-1.424	-1.119	2.849	-0.559	-2.594	0.001
237	A	276	SER	0	0.013	0.004	4.615	0.224	0.322	-0.001	-0.011	-0.086	0.000
238	A	277	ASP	-1	-0.820	-0.923	7.441	-0.203	-0.203	0.000	0.000	0.000	0.000
239	A	278	GLN	0	-0.073	-0.054	8.986	0.030	0.030	0.000	0.000	0.000	0.000
240	A	279	ALA	0	-0.020	0.016	10.216	0.016	0.016	0.000	0.000	0.000	0.000
241	A	280	MET	0	-0.033	-0.008	11.428	0.029	0.029	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.035	-0.003	8.336	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	282	ASP	-1	-0.739	-0.861	12.415	-0.129	-0.129	0.000	0.000	0.000	0.000
244	A	283	ALA	0	-0.036	-0.010	12.453	0.013	0.013	0.000	0.000	0.000	0.000
245	A	284	PHE	0	0.013	-0.003	14.523	0.005	0.005	0.000	0.000	0.000	0.000
246	A	285	VAL	0	-0.007	-0.006	15.010	0.004	0.004	0.000	0.000	0.000	0.000
247	A	286	ILE	0	-0.007	0.003	17.526	0.007	0.007	0.000	0.000	0.000	0.000
248	A	287	ALA	0	0.016	0.009	20.245	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	288	GLY	0	0.004	-0.007	22.330	0.005	0.005	0.000	0.000	0.000	0.000
250	A	289	ASP	-1	-0.879	-0.938	25.033	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	290	THR	0	-0.022	-0.013	27.384	0.005	0.005	0.000	0.000	0.000	0.000
252	A	291	MET	0	0.032	0.003	20.715	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.842	-0.941	24.403	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	293	GLU	-1	-0.826	-0.899	26.738	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	294	ILE	0	-0.005	0.007	20.154	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.043	-0.022	21.292	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.953	0.978	23.606	0.043	0.043	0.000	0.000	0.000	0.000
258	A	297	GLY	0	0.025	0.023	24.687	0.001	0.001	0.000	0.000	0.000	0.000
259	A	298	TYR	0	-0.025	-0.014	18.388	0.000	0.000	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.796	0.887	22.378	0.023	0.023	0.000	0.000	0.000	0.000
261	A	300	ASP	-1	-0.830	-0.879	25.374	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.070	-0.009	20.811	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	302	THR	0	-0.067	-0.022	20.486	0.003	0.003	0.000	0.000	0.000	0.000
264	A	303	GLY	0	-0.013	0.009	23.916	0.007	0.007	0.000	0.000	0.000	0.000
265	A	304	TYR	0	0.001	-0.049	26.652	0.001	0.001	0.000	0.000	0.000	0.000
266	A	305	PRO	0	-0.050	-0.018	28.096	0.002	0.002	0.000	0.000	0.000	0.000
267	A	306	SER	0	0.046	0.042	30.555	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	307	MET	0	0.001	-0.004	33.922	0.001	0.001	0.000	0.000	0.000	0.000
269	A	308	PRO	0	-0.067	-0.021	34.529	0.001	0.001	0.000	0.000	0.000	0.000
270	A	309	PRO	0	0.102	0.055	37.223	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	310	LEU	0	0.043	0.011	40.628	0.001	0.001	0.000	0.000	0.000	0.000
272	A	311	TRP	0	0.102	0.034	39.688	0.001	0.001	0.000	0.000	0.000	0.000
273	A	312	SER	0	-0.048	-0.016	38.035	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	PHE	0	-0.063	-0.037	37.139	0.002	0.002	0.000	0.000	0.000	0.000
275	A	314	GLY	0	0.061	0.033	40.389	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	VAL	0	-0.031	-0.004	41.051	0.001	0.001	0.000	0.000	0.000	0.000
277	A	316	TRP	0	-0.013	-0.003	37.851	0.000	0.000	0.000	0.000	0.000	0.000
278	A	317	MET	0	-0.019	0.011	40.416	0.002	0.002	0.000	0.000	0.000	0.000
279	A	318	SER	0	0.007	0.002	38.750	0.000	0.000	0.000	0.000	0.000	0.000
280	A	319	ARG	1	0.912	0.940	39.289	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	320	MET	0	-0.034	0.030	34.516	0.000	0.000	0.000	0.000	0.000	0.000
282	A	321	THR	0	-0.016	-0.035	38.428	0.002	0.002	0.000	0.000	0.000	0.000
283	A	322	TYR	0	-0.163	-0.092	41.028	0.000	0.000	0.000	0.000	0.000	0.000
284	A	323	PHE	0	-0.048	-0.042	43.114	0.002	0.002	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.011	-0.011	46.561	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	325	ALA	0	0.104	0.047	49.357	0.000	0.000	0.000	0.000	0.000	0.000
287	A	326	ASP	-1	-0.918	-0.921	51.342	0.018	0.018	0.000	0.000	0.000	0.000
288	A	327	GLU	-1	-0.740	-0.872	47.219	0.026	0.026	0.000	0.000	0.000	0.000
289	A	328	VAL	0	0.004	-0.005	46.855	0.000	0.000	0.000	0.000	0.000	0.000
290	A	329	ASN	0	-0.059	-0.054	49.517	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.891	-0.924	52.932	0.017	0.017	0.000	0.000	0.000	0.000
292	A	331	ILE	0	-0.080	-0.032	47.462	0.000	0.000	0.000	0.000	0.000	0.000
293	A	332	CYS	0	-0.046	-0.035	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	333	ASP	-1	-0.864	-0.941	51.262	0.012	0.012	0.000	0.000	0.000	0.000
295	A	334	ARG	1	0.887	0.953	53.232	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	335	MET	0	-0.028	-0.016	46.086	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	336	ARG	1	0.931	0.978	51.426	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	337	ALA	0	0.031	0.041	54.376	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	338	GLU	-1	-0.879	-0.959	53.948	0.014	0.014	0.000	0.000	0.000	0.000
300	A	339	HIS	0	-0.111	-0.058	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	340	TYR	0	-0.070	-0.043	48.984	0.000	0.000	0.000	0.000	0.000	0.000
302	A	341	PRO	0	-0.074	-0.027	47.940	0.000	0.000	0.000	0.000	0.000	0.000
303	A	342	CYS	0	0.005	-0.021	45.996	0.001	0.001	0.000	0.000	0.000	0.000
304	A	343	ASP	-1	-0.928	-0.941	44.061	0.007	0.007	0.000	0.000	0.000	0.000
305	A	344	VAL	0	0.003	0.017	40.920	0.000	0.000	0.000	0.000	0.000	0.000
306	A	345	ILE	0	0.021	0.005	43.656	0.001	0.001	0.000	0.000	0.000	0.000
307	A	346	HIS	0	-0.039	-0.036	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	347	LEU	0	0.018	0.004	40.827	0.001	0.001	0.000	0.000	0.000	0.000
309	A	348	ASP	-1	-0.821	-0.920	36.015	0.039	0.039	0.000	0.000	0.000	0.000
310	A	349	THR	0	-0.015	-0.016	35.026	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	350	GLY	0	-0.021	-0.030	38.111	0.002	0.002	0.000	0.000	0.000	0.000
312	A	351	TRP	0	0.079	0.076	39.727	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	352	PHE	0	-0.010	-0.014	38.846	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	353	ARG	1	0.973	1.003	44.087	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	354	THR	0	-0.036	-0.042	41.488	0.000	0.000	0.000	0.000	0.000	0.000
316	A	355	ASP	-1	-0.782	-0.892	39.378	0.041	0.041	0.000	0.000	0.000	0.000
317	A	356	TRP	0	-0.052	-0.021	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	357	LEU	0	-0.084	-0.037	36.336	0.003	0.003	0.000	0.000	0.000	0.000
319	A	358	CYS	0	-0.032	-0.012	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	359	GLU	-1	-0.865	-0.933	38.177	0.026	0.026	0.000	0.000	0.000	0.000
321	A	360	TRP	0	0.001	-0.009	40.158	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	361	LYS	1	0.805	0.886	42.022	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	362	PHE	0	-0.015	0.009	44.893	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	363	ASN	0	-0.053	-0.013	46.189	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	364	GLU	-1	-0.930	-0.997	47.997	0.021	0.021	0.000	0.000	0.000	0.000
326	A	365	GLU	-1	-0.838	-0.913	48.014	0.020	0.020	0.000	0.000	0.000	0.000
327	A	366	ARG	1	0.774	0.890	52.248	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	367	PHE	0	0.027	-0.001	52.393	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	PRO	0	0.041	0.051	49.761	0.000	0.000	0.000	0.000	0.000	0.000
330	A	428	ALA	0	0.037	0.016	31.385	0.001	0.001	0.000	0.000	0.000	0.000
331	A	429	GLY	0	0.038	0.001	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	430	THR	0	-0.041	0.003	26.594	0.003	0.003	0.000	0.000	0.000	0.000
333	A	431	ILE	0	0.044	0.038	29.655	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	432	ASP	-1	-0.699	-0.846	28.683	0.010	0.010	0.000	0.000	0.000	0.000
335	A	433	PHE	0	-0.001	-0.006	27.921	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	434	THR	0	-0.039	-0.023	25.351	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	435	TYR	0	0.009	-0.003	28.601	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	436	PRO	0	0.037	0.030	32.031	0.003	0.003	0.000	0.000	0.000	0.000
339	A	437	LYS	1	0.925	0.944	34.301	0.001	0.001	0.000	0.000	0.000	0.000
340	A	438	ALA	0	0.047	0.024	33.545	0.001	0.001	0.000	0.000	0.000	0.000
341	A	439	THR	0	-0.023	-0.016	32.617	0.001	0.001	0.000	0.000	0.000	0.000
342	A	440	GLU	-1	-0.876	-0.952	34.636	0.000	0.000	0.000	0.000	0.000	0.000
343	A	441	TRP	0	-0.026	0.007	36.152	0.001	0.001	0.000	0.000	0.000	0.000
344	A	442	TYR	0	0.022	-0.009	33.590	0.001	0.001	0.000	0.000	0.000	0.000
345	A	443	LYS	1	0.836	0.920	34.722	0.002	0.002	0.000	0.000	0.000	0.000
346	A	444	GLY	0	0.039	0.021	38.347	0.000	0.000	0.000	0.000	0.000	0.000
347	A	445	LEU	0	-0.055	-0.031	37.690	0.000	0.000	0.000	0.000	0.000	0.000
348	A	446	LEU	0	0.002	-0.005	35.614	0.000	0.000	0.000	0.000	0.000	0.000
349	A	447	LYS	1	0.856	0.929	40.195	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	448	GLN	0	-0.010	-0.006	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	449	LEU	0	-0.016	-0.017	40.374	0.000	0.000	0.000	0.000	0.000	0.000
352	A	450	LEU	0	-0.019	-0.002	40.064	0.000	0.000	0.000	0.000	0.000	0.000
353	A	451	ASP	-1	-0.829	-0.885	44.277	0.005	0.005	0.000	0.000	0.000	0.000
354	A	452	MET	0	-0.107	-0.044	47.402	0.000	0.000	0.000	0.000	0.000	0.000
355	A	453	GLY	0	0.038	0.018	47.223	0.000	0.000	0.000	0.000	0.000	0.000
356	A	454	VAL	0	-0.059	-0.007	41.894	0.000	0.000	0.000	0.000	0.000	0.000
357	A	455	THR	0	0.062	0.029	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	456	CYS	0	-0.032	-0.011	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	457	ILE	0	0.036	0.022	34.864	0.002	0.002	0.000	0.000	0.000	0.000
360	A	458	LYS	1	0.881	0.950	32.021	-0.039	-0.039	0.000	0.000	0.000	0.000
361	A	459	THR	0	-0.025	-0.008	29.554	0.000	0.000	0.000	0.000	0.000	0.000
362	A	460	ASP	-1	-0.803	-0.936	28.939	0.052	0.052	0.000	0.000	0.000	0.000
363	A	461	PHE	0	-0.034	-0.007	25.809	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	462	GLY	0	0.018	0.012	24.627	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	463	GLU	-1	-0.791	-0.885	19.823	0.068	0.068	0.000	0.000	0.000	0.000
366	A	464	ASN	0	-0.025	-0.016	19.465	0.015	0.015	0.000	0.000	0.000	0.000
367	A	465	ILE	0	0.002	0.020	20.890	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	466	HIS	1	0.861	0.910	22.692	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	467	MET	0	0.030	0.018	17.489	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	468	ASP	-1	-0.896	-0.915	22.007	0.087	0.087	0.000	0.000	0.000	0.000
371	A	469	ALA	0	-0.050	-0.032	24.450	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	470	VAL	0	-0.007	-0.007	25.208	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	471	TYR	0	-0.037	-0.042	24.053	0.000	0.000	0.000	0.000	0.000	0.000
374	A	472	LYS	1	0.826	0.913	27.547	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	473	GLY	0	0.070	0.030	26.623	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	474	MET	0	-0.051	0.015	20.867	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	475	LYS	1	0.934	0.972	17.106	0.036	0.036	0.000	0.000	0.000	0.000
378	A	476	PRO	0	0.097	0.029	20.046	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	477	GLU	-1	-0.889	-0.964	15.007	0.017	0.017	0.000	0.000	0.000	0.000
380	A	478	LEU	0	-0.038	-0.006	15.177	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	479	LEU	0	0.002	-0.007	17.333	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	480	ASN	0	-0.020	-0.034	17.464	0.016	0.016	0.000	0.000	0.000	0.000
383	A	481	ASN	0	0.071	0.028	13.651	0.021	0.021	0.000	0.000	0.000	0.000
384	A	482	LEU	0	0.019	-0.001	18.025	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	483	TYR	0	0.000	-0.008	20.500	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	484	ALA	0	0.046	0.027	22.063	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	485	LEU	0	0.016	0.015	22.722	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	486	LEU	0	-0.073	-0.052	24.609	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	487	TYR	0	-0.104	-0.055	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	488	GLN	0	0.019	-0.009	25.183	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	489	LYS	1	0.930	0.995	28.663	0.009	0.009	0.000	0.000	0.000	0.000
392	A	490	ALA	0	-0.061	-0.036	30.332	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	491	ALA	0	0.094	0.024	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	492	TYR	0	0.004	0.047	32.454	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	493	GLU	-1	-0.854	-0.942	33.561	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	494	ILE	0	-0.025	-0.008	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	495	THR	0	0.010	-0.030	37.007	0.000	0.000	0.000	0.000	0.000	0.000
398	A	496	LYS	1	0.942	0.985	38.145	0.008	0.008	0.000	0.000	0.000	0.000
399	A	497	GLU	-1	-1.029	-1.011	40.072	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	498	VAL	0	-0.038	-0.003	42.364	0.000	0.000	0.000	0.000	0.000	0.000
401	A	499	THR	0	-0.061	-0.041	41.717	0.000	0.000	0.000	0.000	0.000	0.000
402	A	500	GLY	0	0.009	0.019	42.987	0.000	0.000	0.000	0.000	0.000	0.000
403	A	501	ASP	-1	-0.926	-0.976	40.310	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	502	GLY	0	-0.020	-0.024	36.460	0.001	0.001	0.000	0.000	0.000	0.000
405	A	503	ILE	0	-0.064	-0.037	34.775	0.000	0.000	0.000	0.000	0.000	0.000
406	A	504	VAL	0	-0.015	-0.011	30.519	0.001	0.001	0.000	0.000	0.000	0.000
407	A	505	TRP	0	0.001	0.018	32.008	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	506	ALA	0	0.011	0.011	27.388	0.003	0.003	0.000	0.000	0.000	0.000
409	A	507	ARG	1	0.851	0.912	24.765	-0.069	-0.069	0.000	0.000	0.000	0.000
410	A	508	ALA	0	0.021	0.024	22.149	0.006	0.006	0.000	0.000	0.000	0.000
411	A	509	ALA	0	0.020	-0.012	21.040	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	510	TRP	0	0.030	0.013	12.771	0.015	0.015	0.000	0.000	0.000	0.000
413	A	511	ALA	0	0.039	0.008	17.526	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	512	GLY	0	0.006	0.005	19.264	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	513	CYS	0	-0.088	-0.022	22.508	0.002	0.002	0.000	0.000	0.000	0.000
416	A	514	GLN	0	0.039	0.029	23.202	0.010	0.010	0.000	0.000	0.000	0.000
417	A	515	ARG	1	0.845	0.895	24.669	0.029	0.029	0.000	0.000	0.000	0.000
418	A	516	TYR	0	-0.042	-0.030	27.293	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	517	PRO	0	-0.021	0.029	29.539	0.004	0.004	0.000	0.000	0.000	0.000
420	A	518	LEU	0	0.027	-0.010	29.972	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	519	HIS	0	0.005	-0.005	25.727	0.002	0.002	0.000	0.000	0.000	0.000
422	A	520	TRP	0	-0.045	-0.034	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	521	GLY	0	-0.026	-0.016	26.181	0.003	0.003	0.000	0.000	0.000	0.000
424	A	522	GLY	0	-0.018	0.015	25.836	0.006	0.006	0.000	0.000	0.000	0.000
425	A	523	ASP	-1	-0.906	-0.955	26.439	0.061	0.061	0.000	0.000	0.000	0.000
426	A	524	SER	0	-0.017	-0.003	27.377	0.006	0.006	0.000	0.000	0.000	0.000
427	A	525	CYS	0	0.013	0.012	28.458	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	526	SER	0	-0.070	-0.048	30.306	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	527	SER	0	0.055	0.003	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	528	TRP	0	0.049	0.014	32.009	0.000	0.000	0.000	0.000	0.000	0.000
431	A	529	ASP	-1	-0.878	-0.934	27.115	0.063	0.063	0.000	0.000	0.000	0.000
432	A	530	GLY	0	-0.011	0.024	27.151	0.004	0.004	0.000	0.000	0.000	0.000
433	A	531	MET	0	-0.014	0.036	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	532	ALA	0	0.063	0.019	27.537	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	533	GLY	0	-0.032	-0.010	24.253	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	534	SER	0	-0.015	-0.067	24.061	0.002	0.002	0.000	0.000	0.000	0.000
437	A	535	LEU	0	-0.051	-0.010	25.621	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	536	LYS	1	0.934	0.971	21.559	-0.062	-0.062	0.000	0.000	0.000	0.000
439	A	537	GLY	0	0.030	0.024	21.367	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	538	GLY	0	0.023	-0.010	22.238	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	539	LEU	0	0.011	0.000	23.407	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	540	HIS	0	0.004	0.008	18.280	-0.014	-0.014	0.000	0.000	0.000	0.000
443	A	541	PHE	0	-0.001	0.018	19.766	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	542	GLY	0	0.006	0.004	21.808	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	543	LEU	0	-0.029	-0.016	20.320	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	544	SER	0	-0.012	-0.031	18.263	-0.007	-0.007	0.000	0.000	0.000	0.000
447	A	545	GLY	0	0.031	0.010	19.927	0.000	0.000	0.000	0.000	0.000	0.000
448	A	546	PHE	0	-0.026	0.005	20.879	0.000	0.000	0.000	0.000	0.000	0.000
449	A	547	ALA	0	0.034	0.018	25.194	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	548	PHE	0	-0.032	-0.032	28.758	0.003	0.003	0.000	0.000	0.000	0.000
451	A	549	TRP	0	0.035	0.032	25.391	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	550	SER	0	-0.004	-0.016	28.902	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	551	HIS	1	0.854	0.923	29.131	-0.024	-0.024	0.000	0.000	0.000	0.000
454	A	552	ASP	-1	-0.719	-0.824	30.986	0.037	0.037	0.000	0.000	0.000	0.000
455	A	553	VAL	0	-0.092	0.008	33.235	0.002	0.002	0.000	0.000	0.000	0.000
456	A	554	PRO	0	-0.005	-0.019	35.926	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	555	GLY	0	0.076	0.000	32.144	0.002	0.002	0.000	0.000	0.000	0.000
458	A	556	PHE	0	-0.048	-0.002	30.869	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	557	HIS	0	0.001	-0.003	29.483	0.000	0.000	0.000	0.000	0.000	0.000
460	A	558	THR	0	0.047	0.043	32.860	0.000	0.000	0.000	0.000	0.000	0.000
461	A	559	LEU	0	-0.065	-0.021	29.606	0.004	0.004	0.000	0.000	0.000	0.000
462	A	560	PRO	0	0.020	0.016	34.065	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	561	ASN	0	0.043	0.016	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	562	PHE	0	0.058	-0.009	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	563	MET	0	0.035	0.009	34.590	0.000	0.000	0.000	0.000	0.000	0.000
466	A	564	ASN	0	-0.062	-0.032	37.906	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	565	SER	0	-0.019	0.010	37.780	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	566	ILE	0	-0.011	-0.011	40.080	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	567	VAL	0	-0.015	-0.012	38.342	0.002	0.002	0.000	0.000	0.000	0.000
470	A	568	ALA	0	0.026	0.018	38.978	0.001	0.001	0.000	0.000	0.000	0.000
471	A	569	GLU	-1	-0.906	-0.975	41.062	0.024	0.024	0.000	0.000	0.000	0.000
472	A	570	ASP	-1	-0.798	-0.830	40.455	0.028	0.028	0.000	0.000	0.000	0.000
473	A	571	VAL	0	0.072	0.030	36.030	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	572	TYR	0	-0.029	-0.036	38.247	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	573	MET	0	0.035	0.017	40.029	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	574	ARG	1	0.853	0.941	37.680	-0.021	-0.021	0.000	0.000	0.000	0.000
477	A	575	TRP	0	0.039	0.040	30.766	0.000	0.000	0.000	0.000	0.000	0.000
478	A	576	THR	0	-0.095	-0.048	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	577	GLN	0	0.002	0.010	39.328	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	578	PHE	0	0.065	0.009	29.895	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	579	GLY	0	-0.050	-0.033	35.257	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	580	VAL	0	-0.003	0.045	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	581	PHE	0	-0.005	0.021	36.537	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	582	THR	0	-0.002	-0.035	32.100	0.001	0.001	0.000	0.000	0.000	0.000
485	A	583	SER	0	0.049	0.040	32.013	0.000	0.000	0.000	0.000	0.000	0.000
486	A	584	HIS	1	0.845	0.920	33.447	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	585	ILE	0	0.028	0.043	34.664	0.002	0.002	0.000	0.000	0.000	0.000
488	A	586	ARG	1	0.907	0.929	32.867	-0.034	-0.034	0.000	0.000	0.000	0.000
489	A	587	TYR	0	-0.013	-0.008	36.540	0.002	0.002	0.000	0.000	0.000	0.000
490	A	588	HIS	0	-0.065	-0.051	33.996	0.002	0.002	0.000	0.000	0.000	0.000
491	A	589	GLY	0	0.072	0.026	35.555	0.002	0.002	0.000	0.000	0.000	0.000
492	A	590	THR	0	-0.001	-0.008	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	591	ASN	0	0.016	0.028	37.288	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	592	LYS	1	0.964	0.966	40.737	-0.029	-0.029	0.000	0.000	0.000	0.000
495	A	593	ARG	1	0.895	0.956	36.495	-0.036	-0.036	0.000	0.000	0.000	0.000
496	A	594	GLU	-1	-0.756	-0.831	42.665	0.024	0.024	0.000	0.000	0.000	0.000
497	A	595	PRO	0	0.095	0.035	45.958	0.001	0.001	0.000	0.000	0.000	0.000
498	A	596	TRP	0	0.022	0.014	47.474	0.000	0.000	0.000	0.000	0.000	0.000
499	A	597	HIS	0	-0.087	-0.047	46.847	0.000	0.000	0.000	0.000	0.000	0.000
500	A	598	TYR	0	-0.052	-0.021	42.582	0.002	0.002	0.000	0.000	0.000	0.000
501	A	599	PRO	0	0.110	0.035	47.943	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	600	ALA	0	0.026	0.037	50.034	0.000	0.000	0.000	0.000	0.000	0.000
503	A	601	ILE	0	0.006	-0.013	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	602	ALA	0	-0.031	-0.010	48.540	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	603	PRO	0	-0.024	-0.017	49.655	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	604	LEU	0	0.023	0.016	48.009	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	605	VAL	0	0.056	0.011	44.678	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	606	LYS	1	0.880	0.954	46.619	-0.012	-0.012	0.000	0.000	0.000	0.000
509	A	607	LYS	1	0.952	0.976	49.235	-0.010	-0.010	0.000	0.000	0.000	0.000
510	A	608	TRP	0	-0.012	-0.016	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	609	TRP	0	-0.014	-0.020	43.068	0.000	0.000	0.000	0.000	0.000	0.000
512	A	610	LYS	1	0.824	0.888	46.046	-0.009	-0.009	0.000	0.000	0.000	0.000
513	A	611	LEU	0	0.014	0.020	43.952	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	612	ARG	1	0.807	0.884	37.550	-0.010	-0.010	0.000	0.000	0.000	0.000
515	A	613	TYR	0	0.002	-0.023	43.943	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	614	SER	0	-0.048	-0.015	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	615	LEU	0	0.034	0.010	41.820	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	616	ILE	0	-0.003	0.024	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	617	PRO	0	-0.005	-0.005	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	618	TYR	0	0.007	-0.019	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	619	ILE	0	0.001	0.005	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	620	ILE	0	-0.008	0.000	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	621	GLU	-1	-0.939	-0.975	39.741	-0.010	-0.010	0.000	0.000	0.000	0.000
524	A	622	GLN	0	0.031	0.012	36.289	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	623	SER	0	-0.015	-0.035	35.033	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	624	LYS	1	0.917	0.955	35.573	0.007	0.007	0.000	0.000	0.000	0.000
527	A	625	LEU	0	0.036	0.032	36.311	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	626	ALA	0	-0.034	0.003	31.730	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	627	VAL	0	-0.074	-0.044	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	628	GLU	-1	-0.925	-0.947	33.157	-0.021	-0.021	0.000	0.000	0.000	0.000
531	A	629	SER	0	-0.084	-0.057	31.215	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	630	GLY	0	0.030	0.023	27.307	0.001	0.001	0.000	0.000	0.000	0.000
533	A	631	TRP	0	0.003	0.013	26.889	0.001	0.001	0.000	0.000	0.000	0.000
534	A	632	PRO	0	-0.044	0.007	26.236	0.002	0.002	0.000	0.000	0.000	0.000
535	A	633	LEU	0	-0.014	-0.014	28.944	0.000	0.000	0.000	0.000	0.000	0.000
536	A	634	LEU	0	-0.042	-0.001	27.121	0.000	0.000	0.000	0.000	0.000	0.000
537	A	635	GLN	0	-0.005	-0.005	27.518	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	636	ALA	0	0.102	0.046	24.508	0.002	0.002	0.000	0.000	0.000	0.000
539	A	637	LEU	0	0.060	0.024	26.530	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	638	ILE	0	0.047	0.035	21.981	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	639	LEU	0	-0.078	-0.032	25.021	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	640	HIS	1	0.781	0.888	27.349	0.016	0.016	0.000	0.000	0.000	0.000
543	A	641	HIS	0	-0.026	-0.018	29.071	0.001	0.001	0.000	0.000	0.000	0.000
544	A	642	PRO	0	0.028	0.022	25.411	0.002	0.002	0.000	0.000	0.000	0.000
545	A	643	GLU	-1	-0.873	-0.935	25.384	-0.062	-0.062	0.000	0.000	0.000	0.000
546	A	644	ASP	-1	-0.800	-0.880	27.796	-0.021	-0.021	0.000	0.000	0.000	0.000
547	A	645	LYS	1	0.954	0.961	21.838	0.044	0.044	0.000	0.000	0.000	0.000
548	A	646	LEU	0	0.006	0.005	24.898	0.002	0.002	0.000	0.000	0.000	0.000
549	A	647	CYS	0	0.004	-0.001	26.244	0.005	0.005	0.000	0.000	0.000	0.000
550	A	648	TRP	0	-0.020	-0.016	18.828	0.003	0.003	0.000	0.000	0.000	0.000
551	A	649	HIS	0	-0.144	-0.085	19.582	0.002	0.002	0.000	0.000	0.000	0.000
552	A	650	ILE	0	0.013	0.027	23.484	0.005	0.005	0.000	0.000	0.000	0.000
553	A	651	ASP	-1	-0.865	-0.943	22.977	0.027	0.027	0.000	0.000	0.000	0.000
554	A	652	ASP	-1	-0.871	-0.940	25.530	0.018	0.018	0.000	0.000	0.000	0.000
555	A	653	GLU	-1	-0.826	-0.919	29.036	0.003	0.003	0.000	0.000	0.000	0.000
556	A	654	TYR	0	-0.071	-0.064	29.174	0.001	0.001	0.000	0.000	0.000	0.000
557	A	655	TYR	0	0.051	0.029	30.713	0.000	0.000	0.000	0.000	0.000	0.000
558	A	656	PHE	0	0.001	0.010	31.848	0.001	0.001	0.000	0.000	0.000	0.000
559	A	657	GLY	0	0.017	0.020	33.777	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	658	ASN	0	-0.026	-0.028	34.244	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	659	ASP	-1	-0.858	-0.932	36.094	-0.011	-0.011	0.000	0.000	0.000	0.000
562	A	660	PHE	0	-0.022	-0.016	37.328	0.001	0.001	0.000	0.000	0.000	0.000
563	A	661	LEU	0	-0.025	0.017	34.085	0.000	0.000	0.000	0.000	0.000	0.000
564	A	662	VAL	0	-0.025	-0.029	34.027	0.001	0.001	0.000	0.000	0.000	0.000
565	A	663	ALA	0	0.060	0.034	33.532	0.000	0.000	0.000	0.000	0.000	0.000
566	A	664	PRO	0	-0.010	-0.008	32.860	0.001	0.001	0.000	0.000	0.000	0.000
567	A	665	VAL	0	0.006	0.008	34.880	0.001	0.001	0.000	0.000	0.000	0.000
568	A	666	MET	0	-0.039	-0.027	29.674	0.002	0.002	0.000	0.000	0.000	0.000
569	A	667	ASN	0	-0.014	-0.020	34.257	0.005	0.005	0.000	0.000	0.000	0.000
570	A	668	SER	0	-0.023	-0.074	37.026	0.000	0.000	0.000	0.000	0.000	0.000
571	A	669	GLU	-1	-0.967	-0.986	38.396	0.029	0.029	0.000	0.000	0.000	0.000
572	A	670	ASN	0	-0.071	-0.029	40.639	-0.003	-0.003	0.000	0.000	0.000	0.000
573	A	671	ARG	1	0.937	0.988	40.340	-0.017	-0.017	0.000	0.000	0.000	0.000
574	A	672	ARG	1	0.804	0.899	32.365	-0.013	-0.013	0.000	0.000	0.000	0.000
575	A	673	ASP	-1	-0.832	-0.904	34.723	0.010	0.010	0.000	0.000	0.000	0.000
576	A	674	ILE	0	-0.063	-0.037	35.041	0.001	0.001	0.000	0.000	0.000	0.000
577	A	675	TYR	0	-0.054	-0.049	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	676	LEU	0	-0.009	0.004	34.478	0.000	0.000	0.000	0.000	0.000	0.000
579	A	677	PRO	0	0.053	0.037	32.733	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	678	GLU	-1	-0.929	-0.974	34.744	-0.024	-0.024	0.000	0.000	0.000	0.000
581	A	679	GLY	0	-0.026	-0.032	36.884	0.000	0.000	0.000	0.000	0.000	0.000
582	A	680	GLN	0	-0.002	0.023	39.916	0.000	0.000	0.000	0.000	0.000	0.000
583	A	681	TRP	0	-0.031	-0.024	36.658	0.001	0.001	0.000	0.000	0.000	0.000
584	A	682	VAL	0	0.013	0.015	42.792	0.001	0.001	0.000	0.000	0.000	0.000
585	A	683	ASN	0	0.055	0.046	43.950	0.000	0.000	0.000	0.000	0.000	0.000
586	A	684	PHE	0	0.005	-0.021	43.459	0.000	0.000	0.000	0.000	0.000	0.000
587	A	685	PHE	0	-0.040	-0.014	42.887	0.000	0.000	0.000	0.000	0.000	0.000
588	A	686	THR	0	-0.084	-0.103	47.559	0.000	0.000	0.000	0.000	0.000	0.000
589	A	687	GLY	0	0.046	0.066	48.622	0.000	0.000	0.000	0.000	0.000	0.000
590	A	688	GLU	-1	-0.958	-0.948	47.456	0.001	0.001	0.000	0.000	0.000	0.000
591	A	689	ARG	1	0.863	0.905	46.903	0.006	0.006	0.000	0.000	0.000	0.000
592	A	690	LEU	0	-0.020	-0.008	42.289	0.000	0.000	0.000	0.000	0.000	0.000
593	A	691	GLN	0	-0.054	-0.043	43.754	0.000	0.000	0.000	0.000	0.000	0.000
594	A	692	GLY	0	0.033	-0.008	41.167	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	693	GLY	0	0.042	0.053	37.154	0.001	0.001	0.000	0.000	0.000	0.000
596	A	694	ARG	1	0.894	0.950	36.937	0.003	0.003	0.000	0.000	0.000	0.000
597	A	695	TRP	0	0.058	0.023	30.979	0.001	0.001	0.000	0.000	0.000	0.000
598	A	696	LEU	0	-0.088	-0.035	37.404	0.000	0.000	0.000	0.000	0.000	0.000
599	A	697	LYS	1	0.883	0.912	38.810	-0.006	-0.006	0.000	0.000	0.000	0.000
600	A	698	GLU	-1	-0.863	-0.918	39.124	0.011	0.011	0.000	0.000	0.000	0.000
601	A	699	VAL	0	0.031	0.020	40.559	0.000	0.000	0.000	0.000	0.000	0.000
602	A	700	TYR	0	-0.050	-0.028	41.642	0.001	0.001	0.000	0.000	0.000	0.000
603	A	701	VAL	0	-0.008	0.002	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	702	PRO	0	0.065	0.041	43.827	0.002	0.002	0.000	0.000	0.000	0.000
605	A	703	LEU	0	0.058	0.017	43.529	0.000	0.000	0.000	0.000	0.000	0.000
606	A	704	GLU	-1	-0.948	-1.003	44.824	0.013	0.013	0.000	0.000	0.000	0.000
607	A	705	GLU	-1	-0.935	-0.961	44.613	0.007	0.007	0.000	0.000	0.000	0.000
608	A	706	MET	0	-0.025	-0.001	37.844	0.002	0.002	0.000	0.000	0.000	0.000
609	A	707	PRO	0	0.008	-0.007	38.426	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	708	VAL	0	0.010	0.016	38.730	0.000	0.000	0.000	0.000	0.000	0.000
611	A	709	TYR	0	-0.001	0.000	38.377	0.000	0.000	0.000	0.000	0.000	0.000
612	A	710	VAL	0	0.038	0.023	39.976	0.000	0.000	0.000	0.000	0.000	0.000
613	A	711	ARG	1	0.918	0.964	35.990	0.014	0.014	0.000	0.000	0.000	0.000
614	A	712	GLU	-1	-0.867	-0.935	42.531	-0.007	-0.007	0.000	0.000	0.000	0.000
615	A	713	ASN	0	-0.069	-0.034	45.754	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	714	ALA	0	0.007	0.008	43.814	0.001	0.001	0.000	0.000	0.000	0.000
617	A	715	VAL	0	0.007	-0.007	45.007	0.000	0.000	0.000	0.000	0.000	0.000
618	A	716	ILE	0	-0.002	0.009	42.765	0.000	0.000	0.000	0.000	0.000	0.000
619	A	717	PRO	0	-0.020	-0.004	44.183	0.001	0.001	0.000	0.000	0.000	0.000
620	A	718	ILE	0	0.038	-0.008	46.342	0.001	0.001	0.000	0.000	0.000	0.000
621	A	719	TYR	0	-0.066	-0.014	48.521	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	720	PRO	0	-0.055	-0.032	50.776	0.001	0.001	0.000	0.000	0.000	0.000
623	A	721	GLU	-1	-0.893	-0.933	53.460	0.003	0.003	0.000	0.000	0.000	0.000
624	A	722	GLU	-1	-0.844	-0.899	53.230	0.007	0.007	0.000	0.000	0.000	0.000
625	A	723	VAL	0	-0.017	-0.013	50.761	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)