FMO DATABASE

FMODB ID: 72Z5K

Calculation Name: 5C6G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C6G

Chain ID: A

ChEMBL ID:

UniProt ID: Q750S2

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	608
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13082131.73043
FMO2-HF: Nuclear repulsion	12838880.976433
FMO2-HF: Total energy	-243250.753997
FMO2-MP2: Total energy	-243959.517923

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:34:MET)

Summations of interaction energy for fragment #1(A:34: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.
-3.673	-0.547	0.245	-1.046	-2.324	0

Interaction energy analysis for fragmet #1(A:34:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.026

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	36	MET	0	0.023	0.019	3.836	-2.106	-0.468	-0.003	-0.643	-0.991	0.002
4	A	37	ALA	0	0.034	0.016	3.507	-0.431	0.051	0.007	-0.114	-0.375	0.000
5	A	38	VAL	0	0.019	0.010	2.806	-0.456	0.550	0.241	-0.289	-0.958	-0.002
6	A	39	ASN	0	0.008	-0.008	5.527	0.078	0.078	0.000	0.000	0.000	0.000
7	A	40	LEU	0	-0.006	0.003	8.356	0.015	0.015	0.000	0.000	0.000	0.000
8	A	41	HIS	0	0.038	0.018	7.492	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	42	LYS	1	0.882	0.937	9.288	-0.380	-0.380	0.000	0.000	0.000	0.000
10	A	43	HIS	0	-0.004	-0.002	10.459	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	44	GLN	0	0.015	0.035	12.631	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	45	LYS	1	0.864	0.935	15.095	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	46	ASN	0	0.017	-0.005	17.308	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.000	0.005	13.760	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	48	VAL	0	0.028	0.022	17.699	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	49	TYR	0	0.019	0.027	19.946	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.940	0.970	20.305	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	51	LEU	0	0.016	0.004	17.822	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	52	SER	0	-0.010	-0.024	22.098	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	53	GLN	0	-0.005	0.014	25.291	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	54	GLN	0	-0.012	-0.002	21.873	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	55	TYR	0	0.010	0.003	21.945	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	56	LEU	0	0.048	0.017	27.767	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	57	ALA	0	-0.006	0.004	29.227	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	58	ALA	0	0.029	0.010	29.076	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	59	ALA	0	-0.017	-0.004	31.088	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.792	0.856	33.775	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.870	-0.932	33.642	0.091	0.091	0.000	0.000	0.000	0.000
29	A	62	LEU	0	-0.041	-0.014	34.866	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	63	ALA	0	0.007	-0.001	36.874	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	64	ALA	0	-0.017	0.008	39.499	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.760	-0.853	39.907	0.063	0.063	0.000	0.000	0.000	0.000
33	A	66	VAL	0	-0.077	-0.027	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	67	ARG	1	0.774	0.858	42.146	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	68	SER	0	-0.023	-0.027	42.541	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.765	-0.876	42.409	0.045	0.045	0.000	0.000	0.000	0.000
37	A	70	LYS	1	0.943	0.979	36.430	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	71	GLN	0	0.038	0.025	37.976	0.000	0.000	0.000	0.000	0.000	0.000
39	A	72	LEU	0	0.063	0.044	37.929	0.004	0.004	0.000	0.000	0.000	0.000
40	A	73	GLN	0	-0.022	-0.028	37.047	0.003	0.003	0.000	0.000	0.000	0.000
41	A	74	GLN	0	-0.043	-0.029	32.951	0.000	0.000	0.000	0.000	0.000	0.000
42	A	75	TYR	0	-0.013	-0.029	33.407	0.006	0.006	0.000	0.000	0.000	0.000
43	A	76	TYR	0	0.034	0.001	34.355	0.004	0.004	0.000	0.000	0.000	0.000
44	A	77	THR	0	-0.080	-0.035	30.097	0.001	0.001	0.000	0.000	0.000	0.000
45	A	78	LEU	0	-0.033	-0.010	28.805	0.005	0.005	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.037	0.018	29.992	0.006	0.006	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.966	1.000	29.943	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	81	GLN	0	-0.019	-0.004	23.540	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	82	CYS	0	-0.083	-0.033	26.472	0.006	0.006	0.000	0.000	0.000	0.000
50	A	83	VAL	0	0.041	0.018	27.850	0.004	0.004	0.000	0.000	0.000	0.000
51	A	84	HIS	0	0.009	-0.003	25.864	0.001	0.001	0.000	0.000	0.000	0.000
52	A	85	GLY	0	-0.003	0.006	23.714	0.002	0.002	0.000	0.000	0.000	0.000
53	A	86	LEU	0	0.018	-0.012	24.363	0.005	0.005	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.882	0.935	26.877	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	88	TYR	0	-0.025	-0.021	16.930	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	89	VAL	0	-0.056	-0.032	22.001	0.005	0.005	0.000	0.000	0.000	0.000
57	A	90	LYS	1	0.825	0.919	23.610	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	91	ASP	-1	-0.784	-0.874	26.560	0.068	0.068	0.000	0.000	0.000	0.000
59	A	92	GLY	0	-0.012	0.013	22.506	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	93	PHE	0	-0.018	-0.027	17.350	0.014	0.014	0.000	0.000	0.000	0.000
61	A	94	GLN	0	-0.004	0.002	22.707	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	95	LEU	0	-0.043	-0.003	23.497	0.008	0.008	0.000	0.000	0.000	0.000
63	A	96	THR	0	-0.005	-0.037	24.430	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	97	VAL	0	0.006	-0.001	27.048	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.788	-0.878	28.138	0.098	0.098	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.765	-0.866	22.662	0.151	0.151	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.797	-0.877	27.463	0.079	0.079	0.000	0.000	0.000	0.000
68	A	101	ILE	0	0.021	0.001	29.840	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	102	GLN	0	-0.026	-0.016	27.541	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	103	VAL	0	-0.007	-0.011	26.932	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	104	THR	0	-0.015	-0.019	29.577	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.006	0.002	32.568	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	106	GLN	0	-0.002	0.000	29.829	0.001	0.001	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.039	-0.021	29.746	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	108	ALA	0	0.043	0.015	32.944	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.836	0.903	36.569	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.001	-0.011	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	111	LEU	0	-0.037	-0.018	34.729	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	112	LEU	0	0.001	0.005	37.554	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.858	-0.874	39.466	0.062	0.062	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.767	-0.851	36.569	0.072	0.072	0.000	0.000	0.000	0.000
82	A	115	THR	0	-0.115	-0.071	36.289	0.001	0.001	0.000	0.000	0.000	0.000
83	A	116	HIS	0	0.085	0.040	39.635	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.900	-0.934	37.142	0.044	0.044	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.024	0.001	39.793	0.003	0.003	0.000	0.000	0.000	0.000
86	A	119	GLU	-1	-0.829	-0.921	41.980	0.038	0.038	0.000	0.000	0.000	0.000
87	A	120	LEU	0	-0.040	-0.011	34.320	0.001	0.001	0.000	0.000	0.000	0.000
88	A	121	ALA	0	0.002	-0.003	37.468	0.003	0.003	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.817	-0.910	38.817	0.040	0.040	0.000	0.000	0.000	0.000
90	A	123	GLN	0	-0.022	-0.008	37.694	0.001	0.001	0.000	0.000	0.000	0.000
91	A	124	TYR	0	-0.054	-0.045	30.850	0.000	0.000	0.000	0.000	0.000	0.000
92	A	125	LEU	0	0.016	0.002	36.281	0.003	0.003	0.000	0.000	0.000	0.000
93	A	126	GLY	0	0.004	0.000	38.808	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	SER	0	-0.047	-0.030	35.133	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	128	LEU	0	-0.022	0.001	33.586	0.000	0.000	0.000	0.000	0.000	0.000
96	A	129	ARG	1	0.969	0.982	36.307	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	130	THR	0	-0.046	-0.035	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	131	ARG	1	0.796	0.889	28.578	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	132	LEU	0	0.029	-0.002	35.104	0.000	0.000	0.000	0.000	0.000	0.000
100	A	133	ARG	1	0.922	0.983	38.250	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	134	THR	0	-0.013	0.009	37.131	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	135	THR	0	-0.043	-0.026	35.910	0.004	0.004	0.000	0.000	0.000	0.000
103	A	136	PRO	0	0.058	0.023	37.895	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	137	LEU	0	0.007	0.016	34.744	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	THR	0	0.026	-0.010	39.423	0.000	0.000	0.000	0.000	0.000	0.000
106	A	139	ASP	-1	-0.795	-0.861	41.242	0.053	0.053	0.000	0.000	0.000	0.000
107	A	140	ALA	0	0.038	0.018	37.373	0.000	0.000	0.000	0.000	0.000	0.000
108	A	141	ARG	1	0.881	0.942	39.447	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	142	HIS	1	0.880	0.928	41.370	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	143	ALA	0	0.047	0.027	40.113	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	144	VAL	0	-0.057	-0.033	38.550	0.000	0.000	0.000	0.000	0.000	0.000
112	A	145	GLU	-1	-0.879	-0.943	41.179	0.043	0.043	0.000	0.000	0.000	0.000
113	A	146	PHE	0	0.035	0.018	44.488	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	147	GLN	0	0.015	0.015	38.446	0.000	0.000	0.000	0.000	0.000	0.000
115	A	148	LEU	0	-0.050	-0.033	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	149	LEU	0	-0.060	-0.025	45.183	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	150	TYR	0	0.015	0.013	47.024	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	151	ASP	-1	-0.796	-0.906	43.778	0.053	0.053	0.000	0.000	0.000	0.000
119	A	152	VAL	0	-0.005	0.004	43.480	0.000	0.000	0.000	0.000	0.000	0.000
120	A	153	PRO	0	-0.019	-0.005	45.756	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.018	-0.012	48.371	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.008	-0.002	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	156	LYS	1	0.748	0.877	46.749	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	157	GLU	-1	-0.975	-0.973	49.154	0.035	0.035	0.000	0.000	0.000	0.000
125	A	158	ASP	-1	-0.783	-0.883	51.896	0.026	0.026	0.000	0.000	0.000	0.000
126	A	159	ARG	1	0.864	0.921	54.595	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	160	ALA	0	-0.096	-0.052	57.175	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.763	-0.896	50.821	0.033	0.033	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.003	0.001	52.871	0.000	0.000	0.000	0.000	0.000	0.000
130	A	163	ARG	1	0.901	0.956	55.115	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	164	GLN	0	-0.045	-0.019	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	165	VAL	0	0.028	0.018	51.328	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.016	0.032	54.061	0.001	0.001	0.000	0.000	0.000	0.000
134	A	167	ARG	1	0.943	0.992	56.726	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	168	HIS	0	0.009	-0.003	51.549	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	THR	0	0.000	-0.017	52.276	0.000	0.000	0.000	0.000	0.000	0.000
137	A	170	THR	0	-0.038	-0.035	53.994	0.000	0.000	0.000	0.000	0.000	0.000
138	A	171	GLY	0	0.035	0.026	55.362	0.000	0.000	0.000	0.000	0.000	0.000
139	A	172	LEU	0	-0.035	-0.026	48.959	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	LEU	0	-0.069	-0.033	52.945	0.001	0.001	0.000	0.000	0.000	0.000
141	A	174	GLU	-1	-0.959	-0.979	55.720	0.026	0.026	0.000	0.000	0.000	0.000
142	A	175	GLU	-1	-0.963	-0.965	52.959	0.030	0.030	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.114	-0.049	50.601	0.002	0.002	0.000	0.000	0.000	0.000
144	A	177	ALA	0	0.037	0.025	54.717	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	178	ASP	-1	-0.795	-0.912	55.699	0.031	0.031	0.000	0.000	0.000	0.000
146	A	179	SER	0	-0.022	-0.010	55.347	0.000	0.000	0.000	0.000	0.000	0.000
147	A	180	ASP	-1	-0.868	-0.933	50.161	0.044	0.044	0.000	0.000	0.000	0.000
148	A	181	ALA	0	0.059	0.018	49.373	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	TRP	0	-0.048	-0.060	43.282	0.000	0.000	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.033	0.032	49.942	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	184	TRP	0	-0.013	-0.022	52.802	0.000	0.000	0.000	0.000	0.000	0.000
152	A	185	LEU	0	-0.001	0.010	47.517	0.000	0.000	0.000	0.000	0.000	0.000
153	A	186	PHE	0	0.039	0.009	47.265	0.000	0.000	0.000	0.000	0.000	0.000
154	A	187	ARG	1	0.828	0.921	52.507	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	188	TYR	0	0.008	-0.008	52.293	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	CYS	0	-0.055	-0.036	50.730	0.000	0.000	0.000	0.000	0.000	0.000
157	A	190	ARG	1	0.829	0.908	53.388	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	191	ILE	0	-0.015	-0.010	56.722	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	192	ILE	0	0.039	0.031	54.057	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	193	GLY	0	0.022	0.015	56.730	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	LEU	0	-0.069	-0.043	57.652	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.828	-0.908	59.327	0.030	0.030	0.000	0.000	0.000	0.000
163	A	196	ALA	0	0.013	0.015	58.359	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	197	GLY	0	-0.010	-0.034	60.502	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	198	GLY	0	0.034	0.027	64.020	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	199	ALA	0	-0.009	0.007	66.448	0.000	0.000	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.978	0.986	69.733	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	201	SER	0	0.013	-0.007	65.629	0.000	0.000	0.000	0.000	0.000	0.000
169	A	202	ASN	0	0.051	0.019	66.839	0.001	0.001	0.000	0.000	0.000	0.000
170	A	203	SER	0	0.003	0.010	68.079	0.001	0.001	0.000	0.000	0.000	0.000
171	A	204	ALA	0	0.009	0.002	65.904	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	VAL	0	0.020	0.015	62.590	0.001	0.001	0.000	0.000	0.000	0.000
173	A	206	LEU	0	0.045	0.027	64.204	0.001	0.001	0.000	0.000	0.000	0.000
174	A	207	GLN	0	0.025	0.004	66.428	0.001	0.001	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.795	-0.878	60.647	0.029	0.029	0.000	0.000	0.000	0.000
176	A	209	TYR	0	-0.012	-0.035	59.703	0.001	0.001	0.000	0.000	0.000	0.000
177	A	210	LEU	0	-0.014	-0.005	62.737	0.001	0.001	0.000	0.000	0.000	0.000
178	A	211	LYS	1	0.889	0.952	62.469	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	212	LEU	0	-0.001	-0.003	56.268	0.001	0.001	0.000	0.000	0.000	0.000
180	A	213	LEU	0	0.003	0.001	59.882	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.026	-0.015	61.931	0.000	0.000	0.000	0.000	0.000	0.000
182	A	215	LEU	0	-0.041	-0.006	58.781	0.000	0.000	0.000	0.000	0.000	0.000
183	A	216	VAL	0	-0.002	-0.004	55.613	0.001	0.001	0.000	0.000	0.000	0.000
184	A	217	SER	0	-0.069	-0.029	58.282	0.001	0.001	0.000	0.000	0.000	0.000
185	A	218	ALA	0	-0.022	0.000	60.096	0.000	0.000	0.000	0.000	0.000	0.000
186	A	219	GLY	0	0.000	0.007	55.965	0.001	0.001	0.000	0.000	0.000	0.000
187	A	220	PRO	0	-0.012	-0.014	51.830	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	VAL	0	0.064	0.033	54.169	0.000	0.000	0.000	0.000	0.000	0.000
189	A	222	GLY	0	0.017	-0.001	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	223	LEU	0	-0.012	-0.004	51.484	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	HIS	0	0.046	0.024	54.414	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ALA	0	0.011	0.002	57.297	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	226	PHE	0	0.035	0.015	53.228	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	227	VAL	0	0.032	0.022	56.044	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	228	LEU	0	-0.014	0.003	58.239	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	229	CYS	0	-0.029	-0.025	59.011	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	230	SER	0	-0.010	-0.017	57.465	0.000	0.000	0.000	0.000	0.000	0.000
198	A	231	CYS	0	-0.056	-0.006	59.842	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	232	VAL	0	0.019	-0.003	63.098	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	ALA	0	0.005	0.005	61.377	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	234	PHE	0	0.003	0.001	62.554	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	ILE	0	-0.021	-0.024	64.161	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	LEU	0	0.000	-0.003	66.392	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.857	-0.905	63.763	0.028	0.028	0.000	0.000	0.000	0.000
205	A	238	ARG	1	0.677	0.826	62.666	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	239	VAL	0	-0.006	0.011	69.004	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	240	VAL	0	0.013	0.020	70.539	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	GLU	-1	-0.881	-0.941	72.791	0.021	0.021	0.000	0.000	0.000	0.000
209	A	242	LEU	0	-0.026	-0.001	69.237	0.000	0.000	0.000	0.000	0.000	0.000
210	A	243	ASP	-1	-0.747	-0.853	71.867	0.023	0.023	0.000	0.000	0.000	0.000
211	A	244	ARG	1	1.012	1.000	72.462	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.052	-0.035	71.622	0.001	0.001	0.000	0.000	0.000	0.000
213	A	246	LEU	0	0.025	0.003	66.597	0.001	0.001	0.000	0.000	0.000	0.000
214	A	247	LEU	0	0.020	0.018	68.306	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	THR	0	-0.038	-0.038	70.030	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	GLN	0	-0.056	-0.040	66.135	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	LEU	0	0.001	0.005	64.084	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	ARG	1	0.867	0.902	65.593	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	252	ALA	0	-0.073	-0.027	66.531	0.000	0.000	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.018	-0.008	60.764	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	ARG	1	0.785	0.877	61.680	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	255	LYS	1	0.944	0.984	63.617	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	256	ALA	0	0.038	0.009	63.435	0.001	0.001	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.022	0.008	62.545	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	THR	0	-0.047	-0.033	60.455	0.000	0.000	0.000	0.000	0.000	0.000
226	A	259	ALA	0	0.036	0.016	55.071	0.001	0.001	0.000	0.000	0.000	0.000
227	A	260	ILE	0	-0.016	0.004	55.127	0.002	0.002	0.000	0.000	0.000	0.000
228	A	261	PRO	0	0.038	0.018	52.118	0.000	0.000	0.000	0.000	0.000	0.000
229	A	262	LEU	0	0.058	0.041	54.102	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	263	GLN	0	0.045	0.003	50.232	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.009	-0.002	53.451	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	265	GLN	0	-0.024	-0.007	56.820	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	266	MET	0	0.000	0.018	58.012	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	267	TRP	0	0.001	-0.003	56.513	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	268	SER	0	0.013	-0.022	59.835	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	269	LEU	0	-0.027	-0.007	62.774	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	270	LEU	0	-0.037	-0.027	59.731	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.019	0.001	61.623	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	272	ASP	-1	-0.732	-0.838	65.131	0.026	0.026	0.000	0.000	0.000	0.000
240	A	273	LEU	0	-0.027	-0.017	67.393	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.019	-0.008	64.341	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	275	VAL	0	0.006	0.008	68.682	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	276	ALA	0	0.029	0.020	71.062	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	277	ILE	0	-0.068	-0.040	69.786	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	278	GLN	0	0.049	0.049	70.053	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	279	LEU	0	-0.007	0.006	73.647	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	280	ASP	-1	-0.865	-0.921	76.409	0.020	0.020	0.000	0.000	0.000	0.000
248	A	281	GLU	-1	-0.921	-0.957	76.536	0.022	0.022	0.000	0.000	0.000	0.000
249	A	282	ASN	0	-0.014	-0.032	77.536	0.001	0.001	0.000	0.000	0.000	0.000
250	A	283	ILE	0	0.040	0.016	72.414	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	MET	0	-0.050	-0.018	73.816	0.001	0.001	0.000	0.000	0.000	0.000
252	A	285	ASP	-1	-0.859	-0.912	74.706	0.024	0.024	0.000	0.000	0.000	0.000
253	A	286	LEU	0	0.064	0.034	70.249	0.001	0.001	0.000	0.000	0.000	0.000
254	A	287	LEU	0	-0.045	-0.025	69.805	0.001	0.001	0.000	0.000	0.000	0.000
255	A	288	THR	0	-0.043	-0.030	70.605	0.000	0.000	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.746	-0.851	68.172	0.029	0.029	0.000	0.000	0.000	0.000
257	A	290	PHE	0	0.017	-0.013	63.449	0.001	0.001	0.000	0.000	0.000	0.000
258	A	291	LYS	1	0.809	0.909	65.679	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.825	-0.894	66.581	0.030	0.030	0.000	0.000	0.000	0.000
260	A	293	PHE	0	-0.031	-0.007	59.380	0.001	0.001	0.000	0.000	0.000	0.000
261	A	294	PHE	0	-0.012	-0.047	60.515	0.001	0.001	0.000	0.000	0.000	0.000
262	A	295	SER	0	-0.061	-0.039	61.973	0.001	0.001	0.000	0.000	0.000	0.000
263	A	296	THR	0	-0.013	-0.021	62.583	0.001	0.001	0.000	0.000	0.000	0.000
264	A	297	HIS	0	0.019	0.017	58.317	0.002	0.002	0.000	0.000	0.000	0.000
265	A	298	LYS	1	0.810	0.893	57.069	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	299	ASP	-1	-0.812	-0.902	54.334	0.046	0.046	0.000	0.000	0.000	0.000
267	A	300	ALA	0	0.051	0.034	52.938	0.002	0.002	0.000	0.000	0.000	0.000
268	A	301	LEU	0	-0.030	-0.006	54.026	0.000	0.000	0.000	0.000	0.000	0.000
269	A	302	LYS	1	0.760	0.871	51.675	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	303	ASP	-1	-0.877	-0.912	48.710	0.058	0.058	0.000	0.000	0.000	0.000
271	A	304	GLY	0	0.003	-0.029	48.545	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	305	ASP	-1	-0.872	-0.918	44.886	0.066	0.066	0.000	0.000	0.000	0.000
273	A	306	ASP	-1	-0.797	-0.878	45.200	0.058	0.058	0.000	0.000	0.000	0.000
274	A	307	THR	0	-0.035	-0.025	42.884	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	308	VAL	0	0.023	0.045	46.021	0.002	0.002	0.000	0.000	0.000	0.000
276	A	309	VAL	0	-0.018	-0.015	43.317	0.001	0.001	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.005	-0.002	46.565	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	311	SER	0	0.012	0.010	44.801	0.000	0.000	0.000	0.000	0.000	0.000
279	A	312	ILE	0	-0.048	-0.034	46.763	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	313	LYS	1	0.838	0.901	44.160	-0.056	-0.056	0.000	0.000	0.000	0.000
281	A	314	GLU	-1	-0.856	-0.924	42.085	0.065	0.065	0.000	0.000	0.000	0.000
282	A	315	GLY	0	0.001	0.004	40.214	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	316	VAL	0	-0.054	-0.021	40.478	0.002	0.002	0.000	0.000	0.000	0.000
284	A	317	ASN	0	0.006	-0.005	41.016	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	318	VAL	0	0.031	0.026	43.712	0.001	0.001	0.000	0.000	0.000	0.000
286	A	319	ARG	1	0.879	0.915	39.952	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	320	LEU	0	0.009	0.010	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	321	PHE	0	0.002	-0.001	45.293	0.000	0.000	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.008	-0.010	47.862	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	323	PRO	0	0.027	0.008	48.555	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	324	LEU	0	0.030	0.013	50.455	0.000	0.000	0.000	0.000	0.000	0.000
292	A	325	PHE	0	-0.063	-0.024	53.584	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	326	ASN	0	0.033	-0.014	52.628	0.001	0.001	0.000	0.000	0.000	0.000
294	A	327	TYR	0	0.043	0.003	54.786	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	328	HIS	0	0.035	0.016	53.785	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	329	ASP	-1	-0.763	-0.844	54.125	0.042	0.042	0.000	0.000	0.000	0.000
297	A	330	CYS	0	0.004	0.011	57.161	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	331	LYS	1	0.827	0.935	59.806	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	332	ASN	0	-0.033	-0.024	58.897	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	333	ILE	0	0.024	-0.004	59.604	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	334	LEU	0	0.006	0.032	62.595	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	335	LEU	0	-0.018	-0.017	65.138	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	336	LEU	0	-0.005	0.024	63.382	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	337	PHE	0	0.057	0.011	63.084	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	338	GLN	0	0.013	0.004	68.287	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	339	SER	0	-0.052	-0.044	69.669	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	340	VAL	0	-0.014	-0.006	69.388	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	341	SER	0	-0.002	0.007	72.215	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	342	TYR	0	0.010	-0.010	74.585	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	343	LEU	0	0.018	0.031	73.504	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	344	THR	0	0.000	0.013	76.576	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	345	THR	0	-0.012	-0.010	79.625	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	346	CYS	0	-0.043	-0.012	78.553	0.000	0.000	0.000	0.000	0.000	0.000
314	A	347	TYR	0	-0.014	-0.016	80.278	0.000	0.000	0.000	0.000	0.000	0.000
315	A	348	SER	0	-0.022	0.000	83.006	0.000	0.000	0.000	0.000	0.000	0.000
316	A	349	LYS	1	0.972	0.978	81.718	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	350	SER	0	-0.014	-0.008	82.013	0.000	0.000	0.000	0.000	0.000	0.000
318	A	351	SER	0	0.029	-0.002	79.840	0.001	0.001	0.000	0.000	0.000	0.000
319	A	352	ASN	0	0.040	0.042	78.754	0.000	0.000	0.000	0.000	0.000	0.000
320	A	353	PHE	0	-0.027	-0.024	70.392	0.000	0.000	0.000	0.000	0.000	0.000
321	A	354	SER	0	0.014	-0.025	72.941	0.001	0.001	0.000	0.000	0.000	0.000
322	A	355	THR	0	0.016	-0.017	72.628	0.000	0.000	0.000	0.000	0.000	0.000
323	A	356	LYS	1	0.787	0.910	73.514	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	357	PHE	0	-0.027	-0.013	68.821	0.001	0.001	0.000	0.000	0.000	0.000
325	A	358	LEU	0	0.029	0.028	68.018	0.001	0.001	0.000	0.000	0.000	0.000
326	A	359	PRO	0	0.027	0.013	67.099	0.001	0.001	0.000	0.000	0.000	0.000
327	A	360	LYS	1	0.924	0.967	62.352	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	361	VAL	0	0.020	0.024	63.262	0.001	0.001	0.000	0.000	0.000	0.000
329	A	362	LEU	0	0.017	0.035	62.144	0.001	0.001	0.000	0.000	0.000	0.000
330	A	363	LYS	1	0.852	0.911	60.152	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	364	THR	0	-0.010	-0.025	59.073	0.001	0.001	0.000	0.000	0.000	0.000
332	A	365	SER	0	0.029	0.001	57.794	0.002	0.002	0.000	0.000	0.000	0.000
333	A	366	GLN	0	-0.032	-0.015	56.459	0.001	0.001	0.000	0.000	0.000	0.000
334	A	367	GLU	-1	-0.824	-0.902	55.284	0.037	0.037	0.000	0.000	0.000	0.000
335	A	368	LEU	0	-0.015	0.018	53.431	0.002	0.002	0.000	0.000	0.000	0.000
336	A	369	LYS	1	0.832	0.893	51.880	-0.036	-0.036	0.000	0.000	0.000	0.000
337	A	370	GLU	-1	-0.865	-0.913	49.604	0.046	0.046	0.000	0.000	0.000	0.000
338	A	371	THR	0	-0.068	-0.060	49.248	0.002	0.002	0.000	0.000	0.000	0.000
339	A	372	LEU	0	-0.044	-0.005	46.058	0.003	0.003	0.000	0.000	0.000	0.000
340	A	373	GLN	0	0.032	-0.001	42.588	0.001	0.001	0.000	0.000	0.000	0.000
341	A	374	LYS	1	0.811	0.885	42.603	-0.054	-0.054	0.000	0.000	0.000	0.000
342	A	375	ARG	1	0.805	0.900	37.251	-0.078	-0.078	0.000	0.000	0.000	0.000
343	A	376	THR	0	-0.010	-0.007	39.125	0.003	0.003	0.000	0.000	0.000	0.000
344	A	377	SER	0	0.003	-0.022	38.740	0.001	0.001	0.000	0.000	0.000	0.000
345	A	378	LEU	0	0.032	-0.009	39.658	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	379	VAL	0	0.040	0.032	41.764	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	380	HIS	0	-0.021	0.003	41.805	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	381	VAL	0	-0.035	-0.017	42.489	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	382	GLN	0	0.002	-0.021	45.305	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	383	SER	0	-0.014	-0.022	47.510	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	384	ILE	0	-0.007	0.000	47.075	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	385	ARG	1	0.864	0.937	45.607	-0.052	-0.052	0.000	0.000	0.000	0.000
353	A	386	ASN	0	0.030	0.017	50.827	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	387	ILE	0	-0.001	0.012	52.589	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	388	TYR	0	-0.040	-0.045	51.805	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	389	ASP	-1	-0.792	-0.882	55.049	0.034	0.034	0.000	0.000	0.000	0.000
357	A	390	LYS	1	0.840	0.924	56.290	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	391	VAL	0	0.048	0.030	59.301	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	392	VAL	0	0.006	0.007	59.659	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	393	ASP	-1	-0.750	-0.854	61.984	0.027	0.027	0.000	0.000	0.000	0.000
361	A	394	LEU	0	0.007	0.015	63.368	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	395	CYS	0	-0.083	-0.034	64.414	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	396	ARG	1	0.911	0.937	61.580	-0.029	-0.029	0.000	0.000	0.000	0.000
364	A	397	PHE	0	0.000	0.016	67.940	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	398	TYR	0	0.057	0.010	67.948	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	399	GLN	0	0.034	0.004	68.917	0.000	0.000	0.000	0.000	0.000	0.000
367	A	400	THR	0	0.000	0.001	71.604	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	401	TRP	0	0.013	0.004	74.012	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	402	GLU	-1	-0.791	-0.879	74.956	0.022	0.022	0.000	0.000	0.000	0.000
370	A	403	SER	0	-0.034	-0.033	75.842	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	404	LEU	0	-0.023	0.000	77.437	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	405	ILE	0	0.015	0.019	79.414	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	406	LEU	0	-0.010	-0.016	80.483	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	407	SER	0	-0.057	-0.038	82.375	0.000	0.000	0.000	0.000	0.000	0.000
375	A	408	GLU	-1	-0.800	-0.863	82.948	0.015	0.015	0.000	0.000	0.000	0.000
376	A	409	ARG	1	0.863	0.909	80.985	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	410	VAL	0	0.011	0.013	74.813	0.000	0.000	0.000	0.000	0.000	0.000
378	A	411	GLU	-1	-0.869	-0.936	77.293	0.018	0.018	0.000	0.000	0.000	0.000
379	A	412	GLY	0	-0.042	-0.017	73.927	0.001	0.001	0.000	0.000	0.000	0.000
380	A	413	GLY	0	-0.032	-0.009	73.488	0.000	0.000	0.000	0.000	0.000	0.000
381	A	414	ILE	0	0.005	-0.003	72.118	0.001	0.001	0.000	0.000	0.000	0.000
382	A	415	PRO	0	-0.024	-0.001	67.928	0.000	0.000	0.000	0.000	0.000	0.000
383	A	416	ARG	1	0.939	0.956	63.185	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.002	0.014	64.810	0.001	0.001	0.000	0.000	0.000	0.000
385	A	418	GLN	0	-0.013	-0.022	58.924	0.000	0.000	0.000	0.000	0.000	0.000
386	A	419	TYR	0	-0.006	-0.008	62.315	0.000	0.000	0.000	0.000	0.000	0.000
387	A	420	SER	0	0.014	0.002	64.889	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	421	GLU	-1	-0.788	-0.885	66.779	0.022	0.022	0.000	0.000	0.000	0.000
389	A	422	TYR	0	0.013	0.007	68.381	0.000	0.000	0.000	0.000	0.000	0.000
390	A	423	ASN	0	-0.018	-0.015	66.608	0.000	0.000	0.000	0.000	0.000	0.000
391	A	424	ILE	0	0.004	0.010	70.803	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	425	LEU	0	0.022	0.026	73.256	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	426	LEU	0	0.003	-0.003	71.450	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	GLU	-1	-0.844	-0.902	74.868	0.017	0.017	0.000	0.000	0.000	0.000
395	A	428	ALA	0	-0.024	-0.004	76.598	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	429	ILE	0	-0.003	-0.006	77.209	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	430	SER	0	-0.040	-0.044	78.016	0.000	0.000	0.000	0.000	0.000	0.000
398	A	431	SER	0	-0.007	-0.012	80.018	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	432	GLN	0	-0.019	-0.016	82.383	0.000	0.000	0.000	0.000	0.000	0.000
400	A	433	GLN	0	-0.108	-0.049	82.818	0.000	0.000	0.000	0.000	0.000	0.000
401	A	434	ALA	0	0.028	0.007	84.596	0.000	0.000	0.000	0.000	0.000	0.000
402	A	435	GLN	0	-0.063	-0.032	86.470	0.000	0.000	0.000	0.000	0.000	0.000
403	A	436	GLN	0	-0.005	-0.010	89.168	0.000	0.000	0.000	0.000	0.000	0.000
404	A	437	ALA	0	0.017	0.027	86.877	0.000	0.000	0.000	0.000	0.000	0.000
405	A	438	ASP	-1	-0.747	-0.834	85.500	0.013	0.013	0.000	0.000	0.000	0.000
406	A	439	LEU	0	0.036	-0.003	85.829	0.000	0.000	0.000	0.000	0.000	0.000
407	A	440	SER	0	0.006	-0.016	86.655	0.000	0.000	0.000	0.000	0.000	0.000
408	A	441	HIS	0	-0.070	-0.046	78.681	0.000	0.000	0.000	0.000	0.000	0.000
409	A	442	VAL	0	0.000	0.002	81.739	0.000	0.000	0.000	0.000	0.000	0.000
410	A	443	GLY	0	0.061	0.032	82.267	0.000	0.000	0.000	0.000	0.000	0.000
411	A	444	ARG	1	0.859	0.938	80.171	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	445	LEU	0	-0.003	0.016	76.656	0.000	0.000	0.000	0.000	0.000	0.000
413	A	446	TYR	0	0.031	-0.012	77.661	0.001	0.001	0.000	0.000	0.000	0.000
414	A	447	SER	0	0.008	-0.005	79.158	0.000	0.000	0.000	0.000	0.000	0.000
415	A	448	THR	0	-0.125	-0.053	73.768	0.000	0.000	0.000	0.000	0.000	0.000
416	A	449	LEU	0	0.024	0.010	73.439	0.000	0.000	0.000	0.000	0.000	0.000
417	A	450	THR	0	-0.034	-0.016	75.467	0.000	0.000	0.000	0.000	0.000	0.000
418	A	451	LYS	1	0.882	0.934	74.072	-0.017	-0.017	0.000	0.000	0.000	0.000
419	A	452	SER	0	-0.007	-0.010	70.697	0.001	0.001	0.000	0.000	0.000	0.000
420	A	453	LYS	1	0.873	0.924	65.606	-0.024	-0.024	0.000	0.000	0.000	0.000
421	A	454	ASP	-1	-0.777	-0.882	68.666	0.024	0.024	0.000	0.000	0.000	0.000
422	A	455	PRO	0	0.003	-0.025	69.862	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	456	GLU	-1	-0.879	-0.920	72.390	0.022	0.022	0.000	0.000	0.000	0.000
424	A	457	LEU	0	-0.040	-0.026	70.620	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	458	ARG	1	0.819	0.916	71.979	-0.021	-0.021	0.000	0.000	0.000	0.000
426	A	459	LEU	0	-0.005	0.009	75.814	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	460	ILE	0	0.007	0.005	75.315	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	461	GLY	0	-0.001	0.007	77.858	0.000	0.000	0.000	0.000	0.000	0.000
429	A	462	ILE	0	0.007	-0.003	79.275	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	463	ALA	0	0.017	0.013	81.879	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	464	HIS	1	0.824	0.912	80.955	-0.018	-0.018	0.000	0.000	0.000	0.000
432	A	465	LEU	0	0.018	0.016	82.461	0.000	0.000	0.000	0.000	0.000	0.000
433	A	466	TYR	0	0.007	-0.004	85.310	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	467	THR	0	-0.074	-0.055	87.096	0.000	0.000	0.000	0.000	0.000	0.000
435	A	468	LEU	0	-0.033	-0.005	85.608	0.000	0.000	0.000	0.000	0.000	0.000
436	A	469	ILE	0	0.039	0.018	88.762	0.000	0.000	0.000	0.000	0.000	0.000
437	A	470	VAL	0	0.003	0.007	91.489	0.000	0.000	0.000	0.000	0.000	0.000
438	A	471	ALA	0	-0.014	-0.003	92.934	0.000	0.000	0.000	0.000	0.000	0.000
439	A	472	GLU	-1	-0.906	-0.947	90.910	0.012	0.012	0.000	0.000	0.000	0.000
440	A	473	LEU	0	0.015	0.016	95.357	0.000	0.000	0.000	0.000	0.000	0.000
441	A	474	SER	0	-0.031	-0.005	97.370	0.000	0.000	0.000	0.000	0.000	0.000
442	A	475	SER	0	-0.075	-0.061	97.409	0.000	0.000	0.000	0.000	0.000	0.000
443	A	476	CYS	0	-0.075	-0.011	99.386	0.000	0.000	0.000	0.000	0.000	0.000
444	A	477	SER	0	-0.036	-0.041	100.866	0.000	0.000	0.000	0.000	0.000	0.000
445	A	478	GLU	-1	-0.874	-0.928	100.952	0.010	0.010	0.000	0.000	0.000	0.000
446	A	479	GLY	0	0.034	0.028	104.213	0.000	0.000	0.000	0.000	0.000	0.000
447	A	480	PRO	0	-0.032	-0.026	104.747	0.000	0.000	0.000	0.000	0.000	0.000
448	A	481	GLU	-1	-0.876	-0.941	103.300	0.009	0.009	0.000	0.000	0.000	0.000
449	A	482	GLY	0	0.058	0.034	100.602	0.000	0.000	0.000	0.000	0.000	0.000
450	A	483	ILE	0	0.038	0.000	99.844	0.000	0.000	0.000	0.000	0.000	0.000
451	A	484	SER	0	-0.021	0.016	100.410	0.000	0.000	0.000	0.000	0.000	0.000
452	A	485	GLU	-1	-0.950	-0.972	96.726	0.011	0.011	0.000	0.000	0.000	0.000
453	A	486	LEU	0	0.040	0.011	94.446	0.000	0.000	0.000	0.000	0.000	0.000
454	A	487	THR	0	-0.034	-0.018	95.624	0.000	0.000	0.000	0.000	0.000	0.000
455	A	488	GLN	0	-0.013	0.001	94.229	0.000	0.000	0.000	0.000	0.000	0.000
456	A	489	LYS	1	0.840	0.901	89.036	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	490	THR	0	0.042	0.002	91.117	0.000	0.000	0.000	0.000	0.000	0.000
458	A	491	THR	0	-0.002	-0.008	91.921	0.000	0.000	0.000	0.000	0.000	0.000
459	A	492	ASP	-1	-0.874	-0.915	88.988	0.013	0.013	0.000	0.000	0.000	0.000
460	A	493	ALA	0	-0.031	-0.018	87.219	0.000	0.000	0.000	0.000	0.000	0.000
461	A	494	TRP	0	-0.016	-0.007	87.122	0.000	0.000	0.000	0.000	0.000	0.000
462	A	495	GLU	-1	-0.818	-0.901	87.941	0.015	0.015	0.000	0.000	0.000	0.000
463	A	496	GLN	0	-0.048	-0.023	82.791	0.001	0.001	0.000	0.000	0.000	0.000
464	A	497	LEU	0	-0.001	-0.007	83.174	0.001	0.001	0.000	0.000	0.000	0.000
465	A	498	GLN	0	-0.016	-0.018	83.642	0.001	0.001	0.000	0.000	0.000	0.000
466	A	499	HIS	0	0.016	0.002	79.963	0.000	0.000	0.000	0.000	0.000	0.000
467	A	500	ALA	0	-0.019	-0.005	79.447	0.000	0.000	0.000	0.000	0.000	0.000
468	A	501	TYR	0	-0.017	-0.009	79.325	0.000	0.000	0.000	0.000	0.000	0.000
469	A	502	LEU	0	0.001	-0.008	80.531	0.000	0.000	0.000	0.000	0.000	0.000
470	A	503	SER	0	-0.093	-0.045	77.783	0.000	0.000	0.000	0.000	0.000	0.000
471	A	504	SER	0	-0.032	-0.021	75.929	0.001	0.001	0.000	0.000	0.000	0.000
472	A	505	SER	0	-0.026	-0.046	73.524	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	506	LEU	0	0.025	0.009	75.876	0.000	0.000	0.000	0.000	0.000	0.000
474	A	507	VAL	0	-0.003	0.016	78.629	0.000	0.000	0.000	0.000	0.000	0.000
475	A	508	GLN	0	-0.076	-0.052	76.605	0.000	0.000	0.000	0.000	0.000	0.000
476	A	509	ASN	0	-0.043	-0.013	77.570	0.000	0.000	0.000	0.000	0.000	0.000
477	A	510	ASN	0	0.055	0.002	80.487	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	511	VAL	0	-0.025	-0.010	81.514	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	512	TRP	0	0.041	0.020	78.203	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	513	LYS	1	0.853	0.952	83.048	-0.017	-0.017	0.000	0.000	0.000	0.000
481	A	514	CYS	0	-0.048	-0.024	85.818	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	515	SER	0	-0.033	-0.035	84.776	0.000	0.000	0.000	0.000	0.000	0.000
483	A	516	VAL	0	0.026	0.018	84.747	0.000	0.000	0.000	0.000	0.000	0.000
484	A	517	ALA	0	0.015	0.006	87.669	0.000	0.000	0.000	0.000	0.000	0.000
485	A	518	ILE	0	-0.040	-0.032	89.872	0.000	0.000	0.000	0.000	0.000	0.000
486	A	519	LEU	0	-0.008	-0.009	86.415	0.000	0.000	0.000	0.000	0.000	0.000
487	A	520	TRP	0	-0.018	0.012	90.872	0.000	0.000	0.000	0.000	0.000	0.000
488	A	521	ALA	0	0.013	0.007	93.004	0.000	0.000	0.000	0.000	0.000	0.000
489	A	522	ILE	0	-0.027	-0.015	91.724	0.000	0.000	0.000	0.000	0.000	0.000
490	A	523	SER	0	0.023	0.006	94.215	0.000	0.000	0.000	0.000	0.000	0.000
491	A	524	ARG	1	0.855	0.937	93.387	-0.013	-0.013	0.000	0.000	0.000	0.000
492	A	525	PHE	0	0.000	-0.011	99.036	0.000	0.000	0.000	0.000	0.000	0.000
493	A	526	GLU	-1	-0.885	-0.941	101.588	0.010	0.010	0.000	0.000	0.000	0.000
494	A	527	PRO	0	-0.061	-0.024	102.722	0.000	0.000	0.000	0.000	0.000	0.000
495	A	528	PHE	0	-0.094	-0.050	97.895	0.000	0.000	0.000	0.000	0.000	0.000
496	A	529	SER	0	0.031	0.013	98.412	0.000	0.000	0.000	0.000	0.000	0.000
497	A	530	GLY	0	0.035	0.020	100.197	0.000	0.000	0.000	0.000	0.000	0.000
498	A	531	HIS	1	0.808	0.891	101.339	-0.011	-0.011	0.000	0.000	0.000	0.000
499	A	532	PRO	0	-0.028	0.002	100.811	0.000	0.000	0.000	0.000	0.000	0.000
500	A	533	ILE	0	0.011	0.004	95.603	0.000	0.000	0.000	0.000	0.000	0.000
501	A	534	HIS	0	0.007	0.005	100.040	0.000	0.000	0.000	0.000	0.000	0.000
502	A	535	SER	0	-0.025	-0.018	99.171	0.000	0.000	0.000	0.000	0.000	0.000
503	A	536	SER	0	0.021	0.030	101.202	0.000	0.000	0.000	0.000	0.000	0.000
504	A	537	SER	0	-0.019	-0.010	100.395	0.000	0.000	0.000	0.000	0.000	0.000
505	A	538	ASN	0	-0.023	-0.035	96.842	0.000	0.000	0.000	0.000	0.000	0.000
506	A	539	ASP	-1	-0.851	-0.926	96.212	0.013	0.013	0.000	0.000	0.000	0.000
507	A	540	GLN	0	0.073	0.041	93.055	0.000	0.000	0.000	0.000	0.000	0.000
508	A	541	GLN	0	0.012	-0.006	95.854	0.000	0.000	0.000	0.000	0.000	0.000
509	A	542	THR	0	-0.007	-0.010	98.281	0.000	0.000	0.000	0.000	0.000	0.000
510	A	543	LEU	0	0.008	0.012	91.183	0.000	0.000	0.000	0.000	0.000	0.000
511	A	544	TYR	0	0.005	-0.013	89.257	0.000	0.000	0.000	0.000	0.000	0.000
512	A	545	MET	0	0.012	0.007	94.477	0.000	0.000	0.000	0.000	0.000	0.000
513	A	546	GLN	0	-0.050	-0.020	93.579	0.000	0.000	0.000	0.000	0.000	0.000
514	A	547	GLN	0	-0.004	-0.010	89.712	0.000	0.000	0.000	0.000	0.000	0.000
515	A	548	LEU	0	0.009	0.004	93.341	0.000	0.000	0.000	0.000	0.000	0.000
516	A	549	ASN	0	0.039	0.007	95.087	0.000	0.000	0.000	0.000	0.000	0.000
517	A	550	GLU	-1	-0.800	-0.869	90.575	0.016	0.016	0.000	0.000	0.000	0.000
518	A	551	PHE	0	0.018	0.009	87.244	0.000	0.000	0.000	0.000	0.000	0.000
519	A	552	PHE	0	0.003	0.007	92.776	0.000	0.000	0.000	0.000	0.000	0.000
520	A	553	THR	0	-0.039	-0.036	95.786	0.000	0.000	0.000	0.000	0.000	0.000
521	A	554	ASP	-1	-0.769	-0.866	91.278	0.016	0.016	0.000	0.000	0.000	0.000
522	A	555	ASN	0	-0.042	-0.044	89.884	0.001	0.001	0.000	0.000	0.000	0.000
523	A	556	ALA	0	-0.033	0.006	93.031	0.000	0.000	0.000	0.000	0.000	0.000
524	A	557	LEU	0	-0.088	-0.039	94.106	0.000	0.000	0.000	0.000	0.000	0.000
525	A	569	PHE	0	0.014	0.003	85.484	0.000	0.000	0.000	0.000	0.000	0.000
526	A	570	LYS	1	0.801	0.892	86.430	-0.017	-0.017	0.000	0.000	0.000	0.000
527	A	571	LEU	0	0.002	0.007	85.466	0.000	0.000	0.000	0.000	0.000	0.000
528	A	572	LYS	1	0.847	0.928	76.262	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	573	LYS	1	0.843	0.907	82.962	-0.017	-0.017	0.000	0.000	0.000	0.000
530	A	574	SER	0	0.059	0.028	82.196	0.000	0.000	0.000	0.000	0.000	0.000
531	A	575	LEU	0	-0.019	-0.001	84.601	0.000	0.000	0.000	0.000	0.000	0.000
532	A	576	LEU	0	0.041	0.016	85.773	0.000	0.000	0.000	0.000	0.000	0.000
533	A	577	LEU	0	0.034	0.024	85.390	0.000	0.000	0.000	0.000	0.000	0.000
534	A	578	HIS	0	0.037	0.022	87.981	0.000	0.000	0.000	0.000	0.000	0.000
535	A	579	PHE	0	-0.004	-0.008	90.872	0.000	0.000	0.000	0.000	0.000	0.000
536	A	580	LEU	0	0.012	0.006	89.498	0.000	0.000	0.000	0.000	0.000	0.000
537	A	581	LEU	0	0.014	0.014	91.460	0.000	0.000	0.000	0.000	0.000	0.000
538	A	582	ASN	0	-0.025	-0.018	93.770	0.000	0.000	0.000	0.000	0.000	0.000
539	A	583	TYR	0	0.005	0.007	96.114	0.000	0.000	0.000	0.000	0.000	0.000
540	A	584	LEU	0	0.006	0.014	94.648	0.000	0.000	0.000	0.000	0.000	0.000
541	A	585	GLY	0	0.040	0.016	97.717	0.000	0.000	0.000	0.000	0.000	0.000
542	A	586	GLY	0	-0.027	-0.034	99.405	0.000	0.000	0.000	0.000	0.000	0.000
543	A	587	THR	0	-0.058	-0.044	101.219	0.000	0.000	0.000	0.000	0.000	0.000
544	A	588	MET	0	-0.033	-0.003	98.768	0.000	0.000	0.000	0.000	0.000	0.000
545	A	589	LEU	0	-0.041	-0.005	99.396	0.000	0.000	0.000	0.000	0.000	0.000
546	A	590	VAL	0	-0.058	-0.022	102.963	0.000	0.000	0.000	0.000	0.000	0.000
547	A	591	SER	0	0.059	0.028	105.723	0.000	0.000	0.000	0.000	0.000	0.000
548	A	592	ASP	-1	-0.854	-0.912	108.654	0.011	0.011	0.000	0.000	0.000	0.000
549	A	593	VAL	0	0.045	0.013	108.884	0.000	0.000	0.000	0.000	0.000	0.000
550	A	594	GLN	0	-0.030	-0.009	109.546	0.000	0.000	0.000	0.000	0.000	0.000
551	A	595	LYS	1	1.026	1.008	102.123	-0.013	-0.013	0.000	0.000	0.000	0.000
552	A	596	ARG	1	0.883	0.941	104.450	-0.011	-0.011	0.000	0.000	0.000	0.000
553	A	597	CYS	0	-0.009	0.035	104.581	0.000	0.000	0.000	0.000	0.000	0.000
554	A	598	ASP	-1	-0.856	-0.936	103.778	0.012	0.012	0.000	0.000	0.000	0.000
555	A	599	ILE	0	-0.014	-0.012	99.184	0.000	0.000	0.000	0.000	0.000	0.000
556	A	600	SER	0	0.020	-0.002	99.753	0.000	0.000	0.000	0.000	0.000	0.000
557	A	601	SER	0	-0.034	-0.027	100.661	0.000	0.000	0.000	0.000	0.000	0.000
558	A	602	SER	0	-0.038	-0.020	96.825	0.000	0.000	0.000	0.000	0.000	0.000
559	A	603	CYS	0	-0.001	0.004	95.918	0.000	0.000	0.000	0.000	0.000	0.000
560	A	604	PHE	0	0.002	0.012	95.984	0.000	0.000	0.000	0.000	0.000	0.000
561	A	605	GLN	0	-0.017	-0.009	95.958	0.000	0.000	0.000	0.000	0.000	0.000
562	A	606	MET	0	0.031	0.017	92.072	0.000	0.000	0.000	0.000	0.000	0.000
563	A	607	GLY	0	0.001	-0.004	91.433	0.000	0.000	0.000	0.000	0.000	0.000
564	A	608	LYS	1	0.907	0.950	92.086	-0.015	-0.015	0.000	0.000	0.000	0.000
565	A	609	GLN	0	-0.056	-0.035	89.054	0.000	0.000	0.000	0.000	0.000	0.000
566	A	610	GLN	0	0.019	0.013	85.622	0.001	0.001	0.000	0.000	0.000	0.000
567	A	611	TYR	0	-0.027	-0.007	85.598	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	612	MET	0	0.004	0.003	87.237	0.000	0.000	0.000	0.000	0.000	0.000
569	A	613	PRO	0	0.031	0.026	90.014	0.000	0.000	0.000	0.000	0.000	0.000
570	A	614	GLY	0	0.073	0.029	92.718	0.000	0.000	0.000	0.000	0.000	0.000
571	A	615	MET	0	0.028	0.011	90.830	0.000	0.000	0.000	0.000	0.000	0.000
572	A	616	ARG	1	0.839	0.925	94.300	-0.014	-0.014	0.000	0.000	0.000	0.000
573	A	617	TYR	0	0.055	0.021	96.131	0.000	0.000	0.000	0.000	0.000	0.000
574	A	618	VAL	0	0.036	0.017	96.919	0.000	0.000	0.000	0.000	0.000	0.000
575	A	619	ALA	0	0.007	-0.004	97.940	0.000	0.000	0.000	0.000	0.000	0.000
576	A	620	GLY	0	0.021	0.007	99.773	0.000	0.000	0.000	0.000	0.000	0.000
577	A	621	ILE	0	0.015	-0.001	101.942	0.000	0.000	0.000	0.000	0.000	0.000
578	A	622	TRP	0	0.002	0.018	99.609	0.000	0.000	0.000	0.000	0.000	0.000
579	A	623	HIS	0	0.008	0.008	102.961	0.000	0.000	0.000	0.000	0.000	0.000
580	A	624	LEU	0	-0.014	0.011	104.953	0.000	0.000	0.000	0.000	0.000	0.000
581	A	625	MET	0	0.023	0.024	107.786	0.000	0.000	0.000	0.000	0.000	0.000
582	A	626	ASN	0	-0.008	-0.014	105.341	0.000	0.000	0.000	0.000	0.000	0.000
583	A	627	SER	0	0.022	-0.010	107.698	0.000	0.000	0.000	0.000	0.000	0.000
584	A	628	THR	0	-0.074	-0.051	110.269	0.000	0.000	0.000	0.000	0.000	0.000
585	A	629	VAL	0	-0.017	-0.007	112.368	0.000	0.000	0.000	0.000	0.000	0.000
586	A	630	ALA	0	-0.035	-0.011	111.792	0.000	0.000	0.000	0.000	0.000	0.000
587	A	631	MET	0	-0.001	-0.001	113.732	0.000	0.000	0.000	0.000	0.000	0.000
588	A	632	LYS	1	0.897	0.955	108.072	-0.011	-0.011	0.000	0.000	0.000	0.000
589	A	633	THR	0	0.006	-0.018	112.267	0.000	0.000	0.000	0.000	0.000	0.000
590	A	634	LYS	1	0.966	0.976	111.910	-0.010	-0.010	0.000	0.000	0.000	0.000
591	A	635	GLU	-1	-0.741	-0.847	105.790	0.012	0.012	0.000	0.000	0.000	0.000
592	A	636	VAL	0	0.036	0.024	108.442	0.000	0.000	0.000	0.000	0.000	0.000
593	A	637	ALA	0	-0.015	0.003	109.875	0.000	0.000	0.000	0.000	0.000	0.000
594	A	638	ILE	0	-0.008	-0.007	105.351	0.000	0.000	0.000	0.000	0.000	0.000
595	A	639	THR	0	-0.010	-0.025	104.537	0.000	0.000	0.000	0.000	0.000	0.000
596	A	640	ARG	1	0.884	0.928	105.182	-0.010	-0.010	0.000	0.000	0.000	0.000
597	A	641	ALA	0	-0.001	0.005	106.249	0.000	0.000	0.000	0.000	0.000	0.000
598	A	642	LYS	1	0.744	0.859	101.498	-0.012	-0.012	0.000	0.000	0.000	0.000
599	A	643	LEU	0	-0.013	0.006	101.181	0.000	0.000	0.000	0.000	0.000	0.000
600	A	644	GLU	-1	-0.771	-0.881	102.401	0.011	0.011	0.000	0.000	0.000	0.000
601	A	645	GLY	0	0.012	0.013	101.513	0.000	0.000	0.000	0.000	0.000	0.000
602	A	646	LEU	0	-0.138	-0.065	96.539	0.000	0.000	0.000	0.000	0.000	0.000
603	A	647	VAL	0	0.044	0.003	98.123	0.000	0.000	0.000	0.000	0.000	0.000
604	A	648	ASP	-1	-0.862	-0.921	99.537	0.011	0.011	0.000	0.000	0.000	0.000
605	A	649	LYS	1	0.884	0.935	94.905	-0.013	-0.013	0.000	0.000	0.000	0.000
606	A	650	MET	0	-0.056	-0.025	94.544	0.000	0.000	0.000	0.000	0.000	0.000
607	A	651	LEU	0	-0.008	0.012	96.006	0.000	0.000	0.000	0.000	0.000	0.000
608	A	652	ASN	0	-0.074	-0.021	93.281	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:34:MET)